[2-[[4-[4-[4-(3-ethyl-4-pentylphenyl)-3-fluorophenyl]-3-fluorophenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate

C39H48F2O3 — CID 134244814

IUPAC[2-[[4-[4-[4-(3-ethyl-4-pentylphenyl)-3-fluorophenyl]-3-fluorophenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CO)CC1CCC(c2ccc(-c3ccc(-c4ccc(CCCCC)c(CC)c4)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C39H48F2O3/c1-5-7-8-9-30-14-15-33(21-29(30)6-2)35-19-17-34(23-38(35)41)36-18-16-32(22-37(36)40)31-12-10-27(11-13-31)20-28(24-42)25-44-39(43)26(3)4/h14-19,21-23,27-28,31,42H,3,5-13,20,24-25H2,1-2,4H3
InChIKeyCDCGKFGQJFHMMJ-UHFFFAOYSA-N
MW602.81 g/mol
LogP9.99
Rot. Bonds14

About [2-[[4-[4-[4-(3-ethyl-4-pentylphenyl)-3-fluorophenyl]-3-fluorophenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate

[2-[[4-[4-[4-(3-ethyl-4-pentylphenyl)-3-fluorophenyl]-3-fluorophenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate (PubChem CID 134244814) has the molecular formula C39H48F2O3 and a molecular weight of 602.81 g/mol. Its IUPAC name is [2-[[4-[4-[4-(3-ethyl-4-pentylphenyl)-3-fluorophenyl]-3-fluorophenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-[[4-[4-[4-(3-ethyl-4-pentylphenyl)-3-fluorophenyl]-3-fluorophenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
PubChem CID134244814
Molecular FormulaC39H48F2O3
Molecular Weight602.81 g/mol
Exact Mass602.36
IUPAC Name[2-[[4-[4-[4-(3-ethyl-4-pentylphenyl)-3-fluorophenyl]-3-fluorophenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(CO)CC1CCC(c2ccc(-c3ccc(-c4ccc(CCCCC)c(CC)c4)c(F)c3)c(F)c2)CC1
InChIInChI=1S/C39H48F2O3/c1-5-7-8-9-30-14-15-33(21-29(30)6-2)35-19-17-34(23-38(35)41)36-18-16-32(22-37(36)40)31-12-10-27(11-13-31)20-28(24-42)25-44-39(43)26(3)4/h14-19,21-23,27-28,31,42H,3,5-13,20,24-25H2,1-2,4H3
InChIKeyCDCGKFGQJFHMMJ-UHFFFAOYSA-N
XLogP9.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.81
LogP ≤ 59.99
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'}

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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-[2-fluoro-4-[2-fluoro-4-(4-propylcyclohexyl)phenyl]phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 134244816
[4-[4-(3-ethyl-4-pentylphenyl)cyclohexyl]-2-(hydroxymethyl)butyl] 2-methylprop-2-enoate
CID 145411758
[2-[[4-[3-chloro-4-(4-pentylphenyl)phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 134245222
[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-[3-ethyl-4-(3-methyl-4-pentylphenyl)phenyl]cyclohexyl]methyl]-4-[3-(hydroxymethyl)buta-1,3-dien-2-yloxy]butyl] 2-methylprop-2-enoate
CID 134245202
3-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-[4-hydroxy-3-(hydroxymethyl)butyl]phenyl]propyl 2-methylprop-2-enoate
CID 134193477
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
[2-[[4-[4-[3-ethyl-4-(4-pentylphenyl)phenyl]cyclohexyl]cyclohexyl]methyl]-3-(3-hydroxypropoxy)propyl] 2-methylprop-2-enoate
CID 134244714
3-[5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate
CID 134193422
3-[5-[2-ethyl-4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]-2-(4-hydroxy-3-methylbutoxy)-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 167020576
[2-[[4-[4-[4-(3-ethyl-4-pentylphenyl)-2-fluorophenyl]cyclohexyl]cyclohexyl]methyl]-3-hydroxypropyl] formate
CID 145411572

Frequently Asked Questions

What is the IUPAC name of [2-[[4-[4-[4-(3-ethyl-4-pentylphenyl)-3-fluorophenyl]-3-fluorophenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate?
The IUPAC name of [2-[[4-[4-[4-(3-ethyl-4-pentylphenyl)-3-fluorophenyl]-3-fluorophenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate (CID 134244814) is [2-[[4-[4-[4-(3-ethyl-4-pentylphenyl)-3-fluorophenyl]-3-fluorophenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-[[4-[4-[4-(3-ethyl-4-pentylphenyl)-3-fluorophenyl]-3-fluorophenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-[[4-[4-[4-(3-ethyl-4-pentylphenyl)-3-fluorophenyl]-3-fluorophenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(CO)CC1CCC(c2ccc(-c3ccc(-c4ccc(CCCCC)c(CC)c4)c(F)c3)c(F)c2)CC1.
What is the InChIKey of [2-[[4-[4-[4-(3-ethyl-4-pentylphenyl)-3-fluorophenyl]-3-fluorophenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate?
The InChIKey is CDCGKFGQJFHMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48F2O3/c1-5-7-8-9-30-14-15-33(21-29(30)6-2)35-19-17-34(23-38(35)41)36-18-16-32(22-37(36)40)31-12-10-27(11-13-31)20-28(24-42)25-44-39(43)26(3)4/h14-19,21-23,27-28,31,42H,3,5-13,20,24-25H2,1-2,4H3.
What are the key properties of [2-[[4-[4-[4-(3-ethyl-4-pentylphenyl)-3-fluorophenyl]-3-fluorophenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate?
[2-[[4-[4-[4-(3-ethyl-4-pentylphenyl)-3-fluorophenyl]-3-fluorophenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate has a molecular weight of 602.81 g/mol, XLogP of 9.99, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-[4-[4-(3-ethyl-4-pentylphenyl)-3-fluorophenyl]-3-fluorophenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 134244814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).