[2-[4-[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl]cyclohexyl]-3-hydroxypropyl] 2-methylprop-2-enoate

C30H44F2O3 — CID 134246239

IUPAC[2-[4-[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl]cyclohexyl]-3-hydroxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CO)C1CCC(C2CCC(c3ccc(CCCCC)c(F)c3F)CC2)CC1
InChIInChI=1S/C30H44F2O3/c1-4-5-6-7-25-16-17-27(29(32)28(25)31)24-14-12-22(13-15-24)21-8-10-23(11-9-21)26(18-33)19-35-30(34)20(2)3/h16-17,21-24,26,33H,2,4-15,18-19H2,1,3H3
InChIKeyGXPGFVWXJBMXMX-UHFFFAOYSA-N
MW490.68 g/mol
LogP7.51
Rot. Bonds11

About [2-[4-[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl]cyclohexyl]-3-hydroxypropyl] 2-methylprop-2-enoate

[2-[4-[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl]cyclohexyl]-3-hydroxypropyl] 2-methylprop-2-enoate (PubChem CID 134246239) has the molecular formula C30H44F2O3 and a molecular weight of 490.68 g/mol. Its IUPAC name is [2-[4-[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl]cyclohexyl]-3-hydroxypropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[4-[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl]cyclohexyl]-3-hydroxypropyl] 2-methylprop-2-enoate
PubChem CID134246239
Molecular FormulaC30H44F2O3
Molecular Weight490.68 g/mol
Exact Mass490.33
IUPAC Name[2-[4-[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl]cyclohexyl]-3-hydroxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CO)C1CCC(C2CCC(c3ccc(CCCCC)c(F)c3F)CC2)CC1
InChIInChI=1S/C30H44F2O3/c1-4-5-6-7-25-16-17-27(29(32)28(25)31)24-14-12-22(13-15-24)21-8-10-23(11-9-21)26(18-33)19-35-30(34)20(2)3/h16-17,21-24,26,33H,2,4-15,18-19H2,1,3H3
InChIKeyGXPGFVWXJBMXMX-UHFFFAOYSA-N
XLogP7.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.68
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-[4-[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl]cyclohexyl]-3-hydroxypropyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[2-[4-[4-[2-ethyl-4-(2-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]-3-hydroxypropyl] 2-(hydroxymethyl)prop-2-enoate
CID 145411566
[3-hydroxy-2-[4-[4-[4-(4-pentylphenyl)phenyl]cyclohex-3-en-1-yl]cyclohexyl]propyl] 2-methylprop-2-enoate
CID 134246720
[3-hydroxy-2-(4-pentylcyclohexyl)propyl] 2-methylprop-2-enoate
CID 134244614
1-[4-(2,3-difluoro-4-hexylphenyl)phenyl]-2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]benzene
CID 143773014
1-[4-[2,3-difluoro-4-[4-(4-methylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-octylbenzene
CID 143772982
[2-(4-formylcyclohexyl)-3-hydroxypropyl] 2-methylprop-2-enoate;1-methoxy-4-pentylbenzene
CID 142281577
[2-[2,3-difluoro-4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246600
[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
2,3-difluoro-1-pentyl-4-(4-propylcyclohexyl)benzene
CID 19103585
[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
[2-[4-[4-[4-(2-ethyl-4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]-3-(2-methylprop-2-enoyloxy)propyl] 3-hydroxy-2-methylidenebutanoate
CID 153304258
1-[4-[2,3-difluoro-4-[4-(4-heptylcyclohexyl)cyclohexyl]phenyl]phenyl]-2,3-difluoro-4-pentylbenzene
CID 67738242

Frequently Asked Questions

What is the IUPAC name of [2-[4-[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl]cyclohexyl]-3-hydroxypropyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[4-[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl]cyclohexyl]-3-hydroxypropyl] 2-methylprop-2-enoate (CID 134246239) is [2-[4-[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl]cyclohexyl]-3-hydroxypropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[4-[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl]cyclohexyl]-3-hydroxypropyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[4-[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl]cyclohexyl]-3-hydroxypropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CO)C1CCC(C2CCC(c3ccc(CCCCC)c(F)c3F)CC2)CC1.
What is the InChIKey of [2-[4-[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl]cyclohexyl]-3-hydroxypropyl] 2-methylprop-2-enoate?
The InChIKey is GXPGFVWXJBMXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44F2O3/c1-4-5-6-7-25-16-17-27(29(32)28(25)31)24-14-12-22(13-15-24)21-8-10-23(11-9-21)26(18-33)19-35-30(34)20(2)3/h16-17,21-24,26,33H,2,4-15,18-19H2,1,3H3.
What are the key properties of [2-[4-[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl]cyclohexyl]-3-hydroxypropyl] 2-methylprop-2-enoate?
[2-[4-[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl]cyclohexyl]-3-hydroxypropyl] 2-methylprop-2-enoate has a molecular weight of 490.68 g/mol, XLogP of 7.51, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[4-(2,3-difluoro-4-pentylphenyl)cyclohexyl]cyclohexyl]-3-hydroxypropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 134246239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).