[3-[4-[3-fluoro-4-(4-pentylphenyl)phenyl]cyclohexyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 2-(hydroxymethyl)prop-2-enoate

C36H47FO6 — CID 139525437

IUPAC[3-[4-[3-fluoro-4-(4-pentylphenyl)phenyl]cyclohexyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCCC(CCOC(=O)C(=C)CO)C1CCC(c2ccc(-c3ccc(CCCCC)cc3)c(F)c2)CC1
InChIInChI=1S/C36H47FO6/c1-4-5-6-7-27-8-10-31(11-9-27)33-17-16-32(22-34(33)37)29-14-12-28(13-15-29)30(18-20-42-35(40)25(2)23-38)19-21-43-36(41)26(3)24-39/h8-11,16-17,22,28-30,38-39H,2-7,12-15,18-21,23-24H2,1H3
InChIKeyFDMONDSWLMCUMS-UHFFFAOYSA-N
MW594.76 g/mol
LogP7.08
Rot. Bonds17

About [3-[4-[3-fluoro-4-(4-pentylphenyl)phenyl]cyclohexyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 2-(hydroxymethyl)prop-2-enoate

[3-[4-[3-fluoro-4-(4-pentylphenyl)phenyl]cyclohexyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 139525437) has the molecular formula C36H47FO6 and a molecular weight of 594.76 g/mol. Its IUPAC name is [3-[4-[3-fluoro-4-(4-pentylphenyl)phenyl]cyclohexyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[3-[4-[3-fluoro-4-(4-pentylphenyl)phenyl]cyclohexyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID139525437
Molecular FormulaC36H47FO6
Molecular Weight594.76 g/mol
Exact Mass594.34
IUPAC Name[3-[4-[3-fluoro-4-(4-pentylphenyl)phenyl]cyclohexyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCCC(CCOC(=O)C(=C)CO)C1CCC(c2ccc(-c3ccc(CCCCC)cc3)c(F)c2)CC1
InChIInChI=1S/C36H47FO6/c1-4-5-6-7-27-8-10-31(11-9-27)33-17-16-32(22-34(33)37)29-14-12-28(13-15-29)30(18-20-42-35(40)25(2)23-38)19-21-43-36(41)26(3)24-39/h8-11,16-17,22,28-30,38-39H,2-7,12-15,18-21,23-24H2,1H3
InChIKeyFDMONDSWLMCUMS-UHFFFAOYSA-N
XLogP7.08
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.76
LogP ≤ 57.08
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'}

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Related Compounds

[2-[4-[3-fluoro-4-[3-fluoro-4-(3-fluoro-4-pentylphenyl)phenyl]phenyl]cyclohexyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529404
[5-[2-(hydroxymethyl)prop-2-enoxy]-3-[4-[6-(4-pentylphenyl)naphthalen-2-yl]cyclohexyl]pentyl] 2-methylprop-2-enoate
CID 145411912
[4-(2-methylprop-2-enoyloxy)-3-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]butyl] 2-(aminomethyl)prop-2-enoate
CID 134246376
[4-[4-[4-[2,3-difluoro-4-(4-pentylphenyl)phenyl]-3-fluorophenyl]cyclohexyl]-2-[2-(hydroxymethyl)prop-2-enoyloxymethyl]butyl] (2S)-3-hydroxy-2-methylpropanoate
CID 145411920
[3-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 2-(hydroxymethyl)prop-2-enoate
CID 139525424
[3-[4-[4-[4-(3-ethyl-4-pentylphenyl)phenyl]-3-methylphenyl]cyclohexyl]-4-formyloxybutyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529283
[4-[4-[2-ethyl-4-[4-(2-ethyl-4-pentylphenyl)phenyl]phenyl]cyclohexyl]-7-(2-methylprop-2-enoyloxy)heptyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246102
[3-methoxy-2-[4-[2-[4-[4-(4-pentylphenyl)cyclohexyl]phenyl]ethyl]cyclohexyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529431
[4-hydroxy-2-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]butyl] 2-methylidenepentanoate
CID 134244694
[2-[4-[4-[4-[2-(3-ethyl-4-pentylphenyl)ethyl]phenyl]cyclohexyl]cyclohexyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134245651
[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[(3-hydroxy-3-methyl-2-methylidenebutanoyl)oxymethyl]butyl] 3-hydroxy-3-methyl-2-methylidenebutanoate
CID 153304393
[5-hydroxy-3-[[4-(4-pentylphenyl)cyclohexyl]methyl]pentyl] 2-methylprop-2-enoate
CID 145412006

Frequently Asked Questions

What is the IUPAC name of [3-[4-[3-fluoro-4-(4-pentylphenyl)phenyl]cyclohexyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [3-[4-[3-fluoro-4-(4-pentylphenyl)phenyl]cyclohexyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 2-(hydroxymethyl)prop-2-enoate (CID 139525437) is [3-[4-[3-fluoro-4-(4-pentylphenyl)phenyl]cyclohexyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [3-[4-[3-fluoro-4-(4-pentylphenyl)phenyl]cyclohexyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [3-[4-[3-fluoro-4-(4-pentylphenyl)phenyl]cyclohexyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCCC(CCOC(=O)C(=C)CO)C1CCC(c2ccc(-c3ccc(CCCCC)cc3)c(F)c2)CC1.
What is the InChIKey of [3-[4-[3-fluoro-4-(4-pentylphenyl)phenyl]cyclohexyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is FDMONDSWLMCUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47FO6/c1-4-5-6-7-27-8-10-31(11-9-27)33-17-16-32(22-34(33)37)29-14-12-28(13-15-29)30(18-20-42-35(40)25(2)23-38)19-21-43-36(41)26(3)24-39/h8-11,16-17,22,28-30,38-39H,2-7,12-15,18-21,23-24H2,1H3.
What are the key properties of [3-[4-[3-fluoro-4-(4-pentylphenyl)phenyl]cyclohexyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 2-(hydroxymethyl)prop-2-enoate?
[3-[4-[3-fluoro-4-(4-pentylphenyl)phenyl]cyclohexyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 594.76 g/mol, XLogP of 7.08, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[3-fluoro-4-(4-pentylphenyl)phenyl]cyclohexyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 139525437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).