[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] 2-methylprop-2-enoate;[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] prop-2-enoate;bis([4,4-difluoro-7-[[2-(2-methyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] 2-methylprop-2-enoate);bis([4,4-difluoro-7-[[2-(2-methyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] prop-2-enoate)

C183H222F12O26 — CID 160663467

IUPAC[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] 2-methylprop-2-enoate;[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] prop-2-enoate;bis([4,4-difluoro-7-[[2-(2-methyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] 2-methylprop-2-enoate);bis([4,4-difluoro-7-[[2-(2-methyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] prop-2-enoate)
SMILESC=C(C)C(=O)OCCCC(F)(F)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3C)oc2c1.C=C(C)C(=O)OCCCC(F)(F)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3C)oc2c1.C=C(C)C(=O)OCCCC(F)(F)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3OC)oc2c1.C=CC(=O)OCCCC(F)(F)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3C)oc2c1.C=CC(=O)OCCCC(F)(F)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3C)oc2c1.C=CC(=O)OCCCC(F)(F)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3OC)oc2c1
InChIInChI=1S/C31H38F2O5.2C31H38F2O4.C30H36F2O5.2C30H36F2O4/c1-5-6-7-10-23-11-14-26(28(19-23)35-4)29-20-24-12-13-25(21-27(24)38-29)36-17-8-15-31(32,33)16-9-18-37-30(34)22(2)3;2*1-5-6-7-10-24-11-14-27(23(4)19-24)29-20-25-12-13-26(21-28(25)37-29)35-17-8-15-31(32,33)16-9-18-36-30(34)22(2)3;1-4-6-7-10-22-11-14-25(27(19-22)34-3)28-20-23-12-13-24(21-26(23)37-28)35-17-8-15-30(31,32)16-9-18-36-29(33)5-2;2*1-4-6-7-10-23-11-14-26(22(3)19-23)28-20-24-12-13-25(21-27(24)36-28)34-17-8-15-30(31,32)16-9-18-35-29(33)5-2/h11-14,19-21H,2,5-10,15-18H2,1,3-4H3;2*11-14,19-21H,2,5-10,15-18H2,1,3-4H3;5,11-14,19-21H,2,4,6-10,15-18H2,1,3H3;2*5,11-14,19-21H,2,4,6-10,15-18H2,1,3H3
InChIKeyRLZBKUVYUGLEHT-UHFFFAOYSA-N
MW3065.74 g/mol
LogP51.24
Rot. Bonds92

About [4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] 2-methylprop-2-enoate;[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] prop-2-enoate;bis([4,4-difluoro-7-[[2-(2-methyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] 2-methylprop-2-enoate);bis([4,4-difluoro-7-[[2-(2-methyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] prop-2-enoate)

[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] 2-methylprop-2-enoate;[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] prop-2-enoate;bis([4,4-difluoro-7-[[2-(2-methyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] 2-methylprop-2-enoate);bis([4,4-difluoro-7-[[2-(2-methyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] prop-2-enoate) (PubChem CID 160663467) has the molecular formula C183H222F12O26 and a molecular weight of 3065.74 g/mol. Its IUPAC name is [4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] 2-methylprop-2-enoate;[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] prop-2-enoate;bis([4,4-difluoro-7-[[2-(2-methyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] 2-methylprop-2-enoate);bis([4,4-difluoro-7-[[2-(2-methyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] prop-2-enoate).

Molecular Properties

Compound Name[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] 2-methylprop-2-enoate;[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] prop-2-enoate;bis([4,4-difluoro-7-[[2-(2-methyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] 2-methylprop-2-enoate);bis([4,4-difluoro-7-[[2-(2-methyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] prop-2-enoate)
PubChem CID160663467
Molecular FormulaC183H222F12O26
Molecular Weight3065.74 g/mol
Exact Mass3063.59
IUPAC Name[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] 2-methylprop-2-enoate;[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] prop-2-enoate;bis([4,4-difluoro-7-[[2-(2-methyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] 2-methylprop-2-enoate);bis([4,4-difluoro-7-[[2-(2-methyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] prop-2-enoate)
SMILESC=C(C)C(=O)OCCCC(F)(F)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3C)oc2c1.C=C(C)C(=O)OCCCC(F)(F)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3C)oc2c1.C=C(C)C(=O)OCCCC(F)(F)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3OC)oc2c1.C=CC(=O)OCCCC(F)(F)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3C)oc2c1.C=CC(=O)OCCCC(F)(F)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3C)oc2c1.C=CC(=O)OCCCC(F)(F)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3OC)oc2c1
InChIInChI=1S/C31H38F2O5.2C31H38F2O4.C30H36F2O5.2C30H36F2O4/c1-5-6-7-10-23-11-14-26(28(19-23)35-4)29-20-24-12-13-25(21-27(24)38-29)36-17-8-15-31(32,33)16-9-18-37-30(34)22(2)3;2*1-5-6-7-10-24-11-14-27(23(4)19-24)29-20-25-12-13-26(21-28(25)37-29)35-17-8-15-31(32,33)16-9-18-36-30(34)22(2)3;1-4-6-7-10-22-11-14-25(27(19-22)34-3)28-20-23-12-13-24(21-26(23)37-28)35-17-8-15-30(31,32)16-9-18-36-29(33)5-2;2*1-4-6-7-10-23-11-14-26(22(3)19-23)28-20-24-12-13-25(21-27(24)36-28)34-17-8-15-30(31,32)16-9-18-35-29(33)5-2/h11-14,19-21H,2,5-10,15-18H2,1,3-4H3;2*11-14,19-21H,2,5-10,15-18H2,1,3-4H3;5,11-14,19-21H,2,4,6-10,15-18H2,1,3H3;2*5,11-14,19-21H,2,4,6-10,15-18H2,1,3H3
InChIKeyRLZBKUVYUGLEHT-UHFFFAOYSA-N
XLogP51.24
TPSA310.48 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds92
Heavy Atoms221
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003065.74
LogP ≤ 551.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] 2-methylprop-2-enoate;[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] prop-2-enoate;bis([4,4-difluoro-7-[[2-(2-methyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] 2-methylprop-2-enoate);bis([4,4-difluoro-7-[[2-(2-methyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] prop-2-enoate) with MolForge

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Related Compounds

[7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-4,4-difluoroheptyl] 2-methylprop-2-enoate
CID 146390592
[5-(hydroxymethyl)-6-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]hexyl] prop-2-enoate
CID 154601578
[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-methylpropyl] 2-methylprop-2-enoate
CID 160898067
[3,3,4,4,5,5,6,6-octafluoro-8-[3-(2-methyl-4-pentylphenyl)-2-oxochromen-7-yl]oxyoctyl] 2-methylprop-2-enoate
CID 162061589
[4,5-dihydroxy-8-[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]octyl] 2-methylprop-2-enoate
CID 154601477
[4,4,4-trifluoro-2-[[3-(2-methoxy-4-pentylphenyl)-2-oxochromen-7-yl]oxymethyl]-2-methylbutyl] prop-2-enoate
CID 153306070
[4,4-difluoro-7-[3-(2-methyl-4-pentylphenyl)-2-oxothiochromen-7-yl]oxyheptyl] prop-2-enoate
CID 161332132
[3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] prop-2-enoate
CID 146390677
[3-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]-2-(trifluoromethyl)cyclopentyl] prop-2-enoate
CID 146390582
[3,3,3-trifluoro-2-methyl-2-[[2-[4-pentyl-2-(trifluoromethoxy)phenyl]-1-benzofuran-6-yl]oxymethyl]propyl] 2-methylprop-2-enoate
CID 146390674
[7-[[2-(2-ethyl-4-pentylphenyl)-1-benzofuran-6-yl]sulfanyl]-4,4-difluoroheptyl] prop-2-enoate
CID 146390704
[3,3,4,4,5,5,6,6-octafluoro-8-[[2-(2-methoxy-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]octyl] 2-methylprop-2-enoate;[3,3,4,4,5,5,6,6-octafluoro-8-[[2-(2-methoxy-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]octyl] prop-2-enoate;bis([3,3,4,4,5,5,6,6-octafluoro-8-[[2-(2-methyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]octyl] 2-methylprop-2-enoate);[3,3,4,4,5,5,6,6-octafluoro-8-[[2-(2-methyl-4-pentylphenyl)-1-benzothiophen-6-yl]oxy]octyl] prop-2-enoate;[3,3,4,4,5,5,6,6-octafluoro-8-[(2-pyridin-3-yl-1-benzothiophen-6-yl)oxy]octyl] 2-methylprop-2-enoate;[3,3,4,4,5,5,6,6-octafluoro-8-[(2-pyridin-3-yl-1-benzothiophen-6-yl)oxy]octyl] prop-2-enoate
CID 161258371

Frequently Asked Questions

What is the IUPAC name of [4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] 2-methylprop-2-enoate;[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] prop-2-enoate;bis([4,4-difluoro-7-[[2-(2-methyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] 2-methylprop-2-enoate);bis([4,4-difluoro-7-[[2-(2-methyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] prop-2-enoate)?
The IUPAC name of [4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] 2-methylprop-2-enoate;[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] prop-2-enoate;bis([4,4-difluoro-7-[[2-(2-methyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] 2-methylprop-2-enoate);bis([4,4-difluoro-7-[[2-(2-methyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] prop-2-enoate) (CID 160663467) is [4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] 2-methylprop-2-enoate;[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] prop-2-enoate;bis([4,4-difluoro-7-[[2-(2-methyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] 2-methylprop-2-enoate);bis([4,4-difluoro-7-[[2-(2-methyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] prop-2-enoate).
What is the SMILES notation for [4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] 2-methylprop-2-enoate;[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] prop-2-enoate;bis([4,4-difluoro-7-[[2-(2-methyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] 2-methylprop-2-enoate);bis([4,4-difluoro-7-[[2-(2-methyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] prop-2-enoate)?
The canonical SMILES for [4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] 2-methylprop-2-enoate;[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] prop-2-enoate;bis([4,4-difluoro-7-[[2-(2-methyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] 2-methylprop-2-enoate);bis([4,4-difluoro-7-[[2-(2-methyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] prop-2-enoate) is C=C(C)C(=O)OCCCC(F)(F)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3C)oc2c1.C=C(C)C(=O)OCCCC(F)(F)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3C)oc2c1.C=C(C)C(=O)OCCCC(F)(F)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3OC)oc2c1.C=CC(=O)OCCCC(F)(F)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3C)oc2c1.C=CC(=O)OCCCC(F)(F)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3C)oc2c1.C=CC(=O)OCCCC(F)(F)CCCOc1ccc2cc(-c3ccc(CCCCC)cc3OC)oc2c1.
What is the InChIKey of [4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] 2-methylprop-2-enoate;[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] prop-2-enoate;bis([4,4-difluoro-7-[[2-(2-methyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] 2-methylprop-2-enoate);bis([4,4-difluoro-7-[[2-(2-methyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] prop-2-enoate)?
The InChIKey is RLZBKUVYUGLEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F2O5.2C31H38F2O4.C30H36F2O5.2C30H36F2O4/c1-5-6-7-10-23-11-14-26(28(19-23)35-4)29-20-24-12-13-25(21-27(24)38-29)36-17-8-15-31(32,33)16-9-18-37-30(34)22(2)3;2*1-5-6-7-10-24-11-14-27(23(4)19-24)29-20-25-12-13-26(21-28(25)37-29)35-17-8-15-31(32,33)16-9-18-36-30(34)22(2)3;1-4-6-7-10-22-11-14-25(27(19-22)34-3)28-20-23-12-13-24(21-26(23)37-28)35-17-8-15-30(31,32)16-9-18-36-29(33)5-2;2*1-4-6-7-10-23-11-14-26(22(3)19-23)28-20-24-12-13-25(21-27(24)36-28)34-17-8-15-30(31,32)16-9-18-35-29(33)5-2/h11-14,19-21H,2,5-10,15-18H2,1,3-4H3;2*11-14,19-21H,2,5-10,15-18H2,1,3-4H3;5,11-14,19-21H,2,4,6-10,15-18H2,1,3H3;2*5,11-14,19-21H,2,4,6-10,15-18H2,1,3H3.
What are the key properties of [4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] 2-methylprop-2-enoate;[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] prop-2-enoate;bis([4,4-difluoro-7-[[2-(2-methyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] 2-methylprop-2-enoate);bis([4,4-difluoro-7-[[2-(2-methyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] prop-2-enoate)?
[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] 2-methylprop-2-enoate;[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] prop-2-enoate;bis([4,4-difluoro-7-[[2-(2-methyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] 2-methylprop-2-enoate);bis([4,4-difluoro-7-[[2-(2-methyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] prop-2-enoate) has a molecular weight of 3065.74 g/mol, XLogP of 51.24, 92 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] 2-methylprop-2-enoate;[4,4-difluoro-7-[[2-(2-methoxy-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] prop-2-enoate;bis([4,4-difluoro-7-[[2-(2-methyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] 2-methylprop-2-enoate);bis([4,4-difluoro-7-[[2-(2-methyl-4-pentylphenyl)-1-benzofuran-6-yl]oxy]heptyl] prop-2-enoate) is sourced from PubChem (CID 160663467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).