[4-[4-[(E)-1,2-difluoro-2-(4-pentylphenyl)ethenyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate

C32H38F2O6 — CID 134246752

IUPAC[4-[4-[(E)-1,2-difluoro-2-(4-pentylphenyl)ethenyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCC(CCc1ccc(/C(F)=C(\F)c2ccc(CCCCC)cc2)cc1)COC(=O)C(=C)CO
InChIInChI=1S/C32H38F2O6/c1-4-5-6-7-24-10-14-27(15-11-24)29(33)30(34)28-16-12-25(13-17-28)8-9-26(20-39-31(37)22(2)18-35)21-40-32(38)23(3)19-36/h10-17,26,35-36H,2-9,18-21H2,1H3/b30-29+
InChIKeyKFLPWOFRHWGFFU-QVIHXGFCSA-N
MW556.65 g/mol
LogP5.92
Rot. Bonds17

About [4-[4-[(E)-1,2-difluoro-2-(4-pentylphenyl)ethenyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate

[4-[4-[(E)-1,2-difluoro-2-(4-pentylphenyl)ethenyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 134246752) has the molecular formula C32H38F2O6 and a molecular weight of 556.65 g/mol. Its IUPAC name is [4-[4-[(E)-1,2-difluoro-2-(4-pentylphenyl)ethenyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[4-[(E)-1,2-difluoro-2-(4-pentylphenyl)ethenyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID134246752
Molecular FormulaC32H38F2O6
Molecular Weight556.65 g/mol
Exact Mass556.26
IUPAC Name[4-[4-[(E)-1,2-difluoro-2-(4-pentylphenyl)ethenyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCC(CCc1ccc(/C(F)=C(\F)c2ccc(CCCCC)cc2)cc1)COC(=O)C(=C)CO
InChIInChI=1S/C32H38F2O6/c1-4-5-6-7-24-10-14-27(15-11-24)29(33)30(34)28-16-12-25(13-17-28)8-9-26(20-39-31(37)22(2)18-35)21-40-32(38)23(3)19-36/h10-17,26,35-36H,2-9,18-21H2,1H3/b30-29+
InChIKeyKFLPWOFRHWGFFU-QVIHXGFCSA-N
XLogP5.92
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.65
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-chloro-4-[2-(4-pentylphenyl)ethyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246766
[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[4-(4-pentylphenyl)phenyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138710884
[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-4-[4-[4-(4-octylcyclohexyl)cyclohexyl]phenyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711135
[2-[2-(methoxymethyl)prop-2-enoyloxymethyl]-3-[4-(4-pentylphenyl)cyclohexyl]oxypropyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711016
2-(hydroxymethyl)prop-2-enal;[2-(methoxymethyl)-4-[4-[4-[2-(4-pentylphenyl)ethyl]phenyl]cyclohexyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411779
methyl 2-(4-pentylphenyl)prop-2-enoate
CID 139878463
[3-[2-(hydroxymethyl)prop-2-enoyloxy]-2-[4-(4-pentylphenyl)cyclohex-3-en-1-yl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245839
[4-[4-[4-[2-[4-(4-butylphenyl)phenyl]ethyl]cyclohexyl]cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 3-hydroxy-2-methylpropanoate
CID 158194890
[2-(methoxymethyl)-3-[4-[4-(4-pentylphenyl)phenyl]cyclohex-3-en-1-yl]oxypropyl] 2-(hydroxymethyl)prop-2-enoate
CID 142282177
[2-(2-methylprop-2-enoyloxymethyl)-6-[4-[2-(6-pentyl-1,2,3,4,4a,8a-hexahydronaphthalen-2-yl)ethyl]phenyl]hexyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245268
1-[(E)-1,2-difluoro-2-(4-heptylphenyl)ethenyl]-4-(4-nonylphenyl)benzene
CID 101164574
[2-[3-methyl-4-[2-(4-pentylphenyl)ethyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245227

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(E)-1,2-difluoro-2-(4-pentylphenyl)ethenyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [4-[4-[(E)-1,2-difluoro-2-(4-pentylphenyl)ethenyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate (CID 134246752) is [4-[4-[(E)-1,2-difluoro-2-(4-pentylphenyl)ethenyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [4-[4-[(E)-1,2-difluoro-2-(4-pentylphenyl)ethenyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [4-[4-[(E)-1,2-difluoro-2-(4-pentylphenyl)ethenyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCC(CCc1ccc(/C(F)=C(\F)c2ccc(CCCCC)cc2)cc1)COC(=O)C(=C)CO.
What is the InChIKey of [4-[4-[(E)-1,2-difluoro-2-(4-pentylphenyl)ethenyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is KFLPWOFRHWGFFU-QVIHXGFCSA-N. The full InChI is InChI=1S/C32H38F2O6/c1-4-5-6-7-24-10-14-27(15-11-24)29(33)30(34)28-16-12-25(13-17-28)8-9-26(20-39-31(37)22(2)18-35)21-40-32(38)23(3)19-36/h10-17,26,35-36H,2-9,18-21H2,1H3/b30-29+.
What are the key properties of [4-[4-[(E)-1,2-difluoro-2-(4-pentylphenyl)ethenyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate?
[4-[4-[(E)-1,2-difluoro-2-(4-pentylphenyl)ethenyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 556.65 g/mol, XLogP of 5.92, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(E)-1,2-difluoro-2-(4-pentylphenyl)ethenyl]phenyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 134246752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).