[3-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)-2,3-dihydro-1H-inden-5-yl]phenyl]-5-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate

C33H31FO6 — CID 163948408

IUPAC[3-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)-2,3-dihydro-1H-inden-5-yl]phenyl]-5-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate
SMILESC=C(C)C(=O)Oc1cc(OC(=O)C(C)C)cc(-c2ccc(-c3ccc4c(c3)CC(OC(=O)C(=C)C)C4)c(F)c2)c1
InChIInChI=1S/C33H31FO6/c1-18(2)31(35)38-26-12-21-7-8-23(11-24(21)13-26)29-10-9-22(16-30(29)34)25-14-27(39-32(36)19(3)4)17-28(15-25)40-33(37)20(5)6/h7-11,14-17,20,26H,1,3,12-13H2,2,4-6H3
InChIKeyRXEBKDLDPICVQZ-UHFFFAOYSA-N
MW542.60 g/mol
LogP6.79
Rot. Bonds8

About [3-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)-2,3-dihydro-1H-inden-5-yl]phenyl]-5-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate

[3-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)-2,3-dihydro-1H-inden-5-yl]phenyl]-5-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate (PubChem CID 163948408) has the molecular formula C33H31FO6 and a molecular weight of 542.60 g/mol. Its IUPAC name is [3-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)-2,3-dihydro-1H-inden-5-yl]phenyl]-5-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate.

Molecular Properties

Compound Name[3-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)-2,3-dihydro-1H-inden-5-yl]phenyl]-5-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate
PubChem CID163948408
Molecular FormulaC33H31FO6
Molecular Weight542.60 g/mol
Exact Mass542.21
IUPAC Name[3-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)-2,3-dihydro-1H-inden-5-yl]phenyl]-5-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate
SMILESC=C(C)C(=O)Oc1cc(OC(=O)C(C)C)cc(-c2ccc(-c3ccc4c(c3)CC(OC(=O)C(=C)C)C4)c(F)c2)c1
InChIInChI=1S/C33H31FO6/c1-18(2)31(35)38-26-12-21-7-8-23(11-24(21)13-26)29-10-9-22(16-30(29)34)25-14-27(39-32(36)19(3)4)17-28(15-25)40-33(37)20(5)6/h7-11,14-17,20,26H,1,3,12-13H2,2,4-6H3
InChIKeyRXEBKDLDPICVQZ-UHFFFAOYSA-N
XLogP6.79
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.60
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylpropanoate
CID 126514909
bis([5-[4-[2,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,5-dimethylphenyl]-2,3-dihydro-1H-inden-2-yl] 2-methylprop-2-enoate);[4-[2-fluoro-4-[2-(prop-2-enoyloxymethyl)-2,3-dihydro-1H-inden-5-yl]phenyl]-3-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate;[4-[3-fluoro-4-[2-(prop-2-enoyloxymethyl)-2,3-dihydro-1H-inden-5-yl]phenyl]-3-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate;[3-(2-methylprop-2-enoyloxy)-4-[2-methyl-4-[2-(prop-2-enoyloxymethyl)-2,3-dihydro-1H-inden-5-yl]phenyl]phenyl] 2-methylprop-2-enoate;[3-(2-methylprop-2-enoyloxy)-4-[3-methyl-4-[2-(prop-2-enoyloxymethyl)-2,3-dihydro-1H-inden-5-yl]phenyl]phenyl] 2-methylprop-2-enoate
CID 158897611
[4-[3-fluoro-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]phenyl]phenyl] 2-methylpropanoate
CID 155156866
[7-[4-[3,5-bis(2-methylprop-2-enoyloxy)phenyl]-2-fluorophenyl]-2,3-dihydro-1H-inden-4-yl] 2-methylprop-2-enoate;[7-[4-[3,5-bis(2-methylprop-2-enoyloxy)phenyl]-3-fluorophenyl]-2,3-dihydro-1H-inden-4-yl] 2-methylprop-2-enoate
CID 159111833
[3-[4-[2-(1-hydroxyprop-2-enoxymethyl)-2,3-dihydro-1H-inden-5-yl]-3-methylphenyl]-5-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 146188680
[2-[4-(2-methylprop-2-enoyloxy)phenyl]-5-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylpropanoate
CID 144772065
[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 139541987
[6-[4-[3,5-bis(2-methylprop-2-enoyloxy)phenyl]-2-fluorophenyl]-2,3-dihydro-1H-inden-1-yl]methyl 2-methylprop-2-enoate;[6-[4-[3,5-bis(2-methylprop-2-enoyloxy)phenyl]-3-fluorophenyl]-2,3-dihydro-1H-inden-1-yl]methyl 2-methylprop-2-enoate;[3-[2,5-dimethyl-4-[3-(prop-2-enoyloxymethyl)-2,3-dihydro-1H-inden-5-yl]phenyl]-5-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 158647464
2-[4-[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 169027213
[4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;methane
CID 157390432
[4-[3-fluoro-4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-methoxyphenyl] 2-methylprop-2-enoate
CID 168727554
[4-[3-fluoro-4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-methylphenyl] 2-methylprop-2-enoate
CID 168727534

Frequently Asked Questions

What is the IUPAC name of [3-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)-2,3-dihydro-1H-inden-5-yl]phenyl]-5-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate?
The IUPAC name of [3-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)-2,3-dihydro-1H-inden-5-yl]phenyl]-5-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate (CID 163948408) is [3-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)-2,3-dihydro-1H-inden-5-yl]phenyl]-5-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate.
What is the SMILES notation for [3-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)-2,3-dihydro-1H-inden-5-yl]phenyl]-5-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate?
The canonical SMILES for [3-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)-2,3-dihydro-1H-inden-5-yl]phenyl]-5-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate is C=C(C)C(=O)Oc1cc(OC(=O)C(C)C)cc(-c2ccc(-c3ccc4c(c3)CC(OC(=O)C(=C)C)C4)c(F)c2)c1.
What is the InChIKey of [3-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)-2,3-dihydro-1H-inden-5-yl]phenyl]-5-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate?
The InChIKey is RXEBKDLDPICVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FO6/c1-18(2)31(35)38-26-12-21-7-8-23(11-24(21)13-26)29-10-9-22(16-30(29)34)25-14-27(39-32(36)19(3)4)17-28(15-25)40-33(37)20(5)6/h7-11,14-17,20,26H,1,3,12-13H2,2,4-6H3.
What are the key properties of [3-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)-2,3-dihydro-1H-inden-5-yl]phenyl]-5-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate?
[3-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)-2,3-dihydro-1H-inden-5-yl]phenyl]-5-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate has a molecular weight of 542.60 g/mol, XLogP of 6.79, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)-2,3-dihydro-1H-inden-5-yl]phenyl]-5-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate is sourced from PubChem (CID 163948408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).