[2-[[4-[2-fluoro-4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate

C35H46F2O3 — CID 134244816

IUPAC[2-[[4-[2-fluoro-4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CO)CC1CCC(c2ccc(-c3ccc(C4CCC(CCC)CC4)cc3F)cc2F)CC1
InChIInChI=1S/C35H46F2O3/c1-4-5-24-6-10-27(11-7-24)29-14-16-32(33(36)19-29)30-15-17-31(34(37)20-30)28-12-8-25(9-13-28)18-26(21-38)22-40-35(39)23(2)3/h14-17,19-20,24-28,38H,2,4-13,18,21-22H2,1,3H3
InChIKeyBDMNZOQWOAVDBQ-UHFFFAOYSA-N
MW552.75 g/mol
LogP9.10
Rot. Bonds11

About [2-[[4-[2-fluoro-4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate

[2-[[4-[2-fluoro-4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate (PubChem CID 134244816) has the molecular formula C35H46F2O3 and a molecular weight of 552.75 g/mol. Its IUPAC name is [2-[[4-[2-fluoro-4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[[4-[2-fluoro-4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
PubChem CID134244816
Molecular FormulaC35H46F2O3
Molecular Weight552.75 g/mol
Exact Mass552.34
IUPAC Name[2-[[4-[2-fluoro-4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CO)CC1CCC(c2ccc(-c3ccc(C4CCC(CCC)CC4)cc3F)cc2F)CC1
InChIInChI=1S/C35H46F2O3/c1-4-5-24-6-10-27(11-7-24)29-14-16-32(33(36)19-29)30-15-17-31(34(37)20-30)28-12-8-25(9-13-28)18-26(21-38)22-40-35(39)23(2)3/h14-17,19-20,24-28,38H,2,4-13,18,21-22H2,1,3H3
InChIKeyBDMNZOQWOAVDBQ-UHFFFAOYSA-N
XLogP9.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.75
LogP ≤ 59.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-[[4-[2-fluoro-4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[4-[3-fluoro-4-[3-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 134246816
[2-[[4-[4-[4-(3-ethyl-4-pentylphenyl)-3-fluorophenyl]-3-fluorophenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 134244814
[2-[3-fluoro-4-[3-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-3-hydroxypropyl] 2-methylprop-2-enoate;2-(hydroxymethyl)prop-2-enal
CID 145411489
[2-[[4-[3-chloro-4-(4-pentylphenyl)phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 134245222
2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-3-[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenoxy]propyl] 1-O-ethyl oxalate
CID 155156904
2-[5-[2-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butoxy]phenyl]ethyl 2-methylprop-2-enoate
CID 139377629
[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
[2-(2-methylprop-2-enoyloxymethyl)-3-[6-(4-propylcyclohexyl)naphthalen-2-yl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246597
[2-[[4-[4-[4-(2,3-difluoro-4-pentylphenyl)-2-fluorophenyl]-2-fluorophenyl]cyclohexyl]methyl]-3-hydroxypropyl] formate
CID 145411386
[2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenoxy]methyl]-3-(4-methoxy-2-oxobutanoyl)oxypropyl] 4-methoxy-2-oxobutanoate
CID 155156875
3-[5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate
CID 134193422
[4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl] propyl carbonate
CID 70483645

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[2-fluoro-4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[[4-[2-fluoro-4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate (CID 134244816) is [2-[[4-[2-fluoro-4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[[4-[2-fluoro-4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[[4-[2-fluoro-4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CO)CC1CCC(c2ccc(-c3ccc(C4CCC(CCC)CC4)cc3F)cc2F)CC1.
What is the InChIKey of [2-[[4-[2-fluoro-4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate?
The InChIKey is BDMNZOQWOAVDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46F2O3/c1-4-5-24-6-10-27(11-7-24)29-14-16-32(33(36)19-29)30-15-17-31(34(37)20-30)28-12-8-25(9-13-28)18-26(21-38)22-40-35(39)23(2)3/h14-17,19-20,24-28,38H,2,4-13,18,21-22H2,1,3H3.
What are the key properties of [2-[[4-[2-fluoro-4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate?
[2-[[4-[2-fluoro-4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate has a molecular weight of 552.75 g/mol, XLogP of 9.10, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[2-fluoro-4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 134244816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).