[3-[3-fluoro-4-[3-fluoro-4-(4-hexylcyclohexyl)phenyl]phenyl]-4-methoxybutyl] 2-(hydroxymethyl)prop-2-enoate

C33H44F2O4 — CID 138529148

IUPAC[3-[3-fluoro-4-[3-fluoro-4-(4-hexylcyclohexyl)phenyl]phenyl]-4-methoxybutyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCCC(COC)c1ccc(-c2ccc(C3CCC(CCCCCC)CC3)c(F)c2)c(F)c1
InChIInChI=1S/C33H44F2O4/c1-4-5-6-7-8-24-9-11-25(12-10-24)29-16-14-27(20-32(29)35)30-15-13-26(19-31(30)34)28(22-38-3)17-18-39-33(37)23(2)21-36/h13-16,19-20,24-25,28,36H,2,4-12,17-18,21-22H2,1,3H3
InChIKeyUOITZCJFGYNUGN-UHFFFAOYSA-N
MW542.71 g/mol
LogP8.09
Rot. Bonds15

About [3-[3-fluoro-4-[3-fluoro-4-(4-hexylcyclohexyl)phenyl]phenyl]-4-methoxybutyl] 2-(hydroxymethyl)prop-2-enoate

[3-[3-fluoro-4-[3-fluoro-4-(4-hexylcyclohexyl)phenyl]phenyl]-4-methoxybutyl] 2-(hydroxymethyl)prop-2-enoate (PubChem CID 138529148) has the molecular formula C33H44F2O4 and a molecular weight of 542.71 g/mol. Its IUPAC name is [3-[3-fluoro-4-[3-fluoro-4-(4-hexylcyclohexyl)phenyl]phenyl]-4-methoxybutyl] 2-(hydroxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[3-[3-fluoro-4-[3-fluoro-4-(4-hexylcyclohexyl)phenyl]phenyl]-4-methoxybutyl] 2-(hydroxymethyl)prop-2-enoate
PubChem CID138529148
Molecular FormulaC33H44F2O4
Molecular Weight542.71 g/mol
Exact Mass542.32
IUPAC Name[3-[3-fluoro-4-[3-fluoro-4-(4-hexylcyclohexyl)phenyl]phenyl]-4-methoxybutyl] 2-(hydroxymethyl)prop-2-enoate
SMILESC=C(CO)C(=O)OCCC(COC)c1ccc(-c2ccc(C3CCC(CCCCCC)CC3)c(F)c2)c(F)c1
InChIInChI=1S/C33H44F2O4/c1-4-5-6-7-8-24-9-11-25(12-10-24)29-16-14-27(20-32(29)35)30-15-13-26(19-31(30)34)28(22-38-3)17-18-39-33(37)23(2)21-36/h13-16,19-20,24-25,28,36H,2,4-12,17-18,21-22H2,1,3H3
InChIKeyUOITZCJFGYNUGN-UHFFFAOYSA-N
XLogP8.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.71
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[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
[4-[3-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-[2-(methoxymethyl)prop-2-enoyloxymethyl]butyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711122
[2-[3-fluoro-4-[2-(4-pentylcyclohexyl)ethyl]phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246807
[2-[[4-[3-fluoro-4-[3-fluoro-4-(4-pentylcyclohexyl)phenyl]phenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 134246816
2-fluoro-4-(1-methoxy-8-methylnon-8-en-4-yl)-1-[4-[4-(4-pentylcyclohexyl)cyclohexyl]cyclohexyl]benzene
CID 142282099
[3-[2-fluoro-4-(2-fluoro-4-heptylphenyl)phenyl]-5-[2-(hydroxymethyl)prop-2-enoyloxy]pentyl] 2-(hydroxymethyl)prop-2-enoate
CID 139525424
[2-[4-(4-heptylcyclohexyl)phenyl]-3-[2-(hydroxymethyl)prop-2-enoyloxy]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138529321
[4-[4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethoxy]-2-(4-pentylcyclohexyl)phenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 146668165
[3-[2-(methoxymethyl)prop-2-enoyloxy]-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 2-(hydroxymethyl)prop-2-enoate
CID 138711126
[4-[6-[3-ethyl-4-(4-hexylcyclohexyl)phenyl]naphthalen-2-yl]-3-(2-methylprop-2-enoyloxy)butyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246070
2-fluoro-1-[3-fluoro-4-(4-propylcyclohexyl)phenyl]-4-[4-[4-(3-methoxypropyl)cyclohexyl]butyl]benzene
CID 23297316
[3-methoxy-2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]propyl] 2-(methoxymethyl)prop-2-enoate
CID 155029880

Frequently Asked Questions

What is the IUPAC name of [3-[3-fluoro-4-[3-fluoro-4-(4-hexylcyclohexyl)phenyl]phenyl]-4-methoxybutyl] 2-(hydroxymethyl)prop-2-enoate?
The IUPAC name of [3-[3-fluoro-4-[3-fluoro-4-(4-hexylcyclohexyl)phenyl]phenyl]-4-methoxybutyl] 2-(hydroxymethyl)prop-2-enoate (CID 138529148) is [3-[3-fluoro-4-[3-fluoro-4-(4-hexylcyclohexyl)phenyl]phenyl]-4-methoxybutyl] 2-(hydroxymethyl)prop-2-enoate.
What is the SMILES notation for [3-[3-fluoro-4-[3-fluoro-4-(4-hexylcyclohexyl)phenyl]phenyl]-4-methoxybutyl] 2-(hydroxymethyl)prop-2-enoate?
The canonical SMILES for [3-[3-fluoro-4-[3-fluoro-4-(4-hexylcyclohexyl)phenyl]phenyl]-4-methoxybutyl] 2-(hydroxymethyl)prop-2-enoate is C=C(CO)C(=O)OCCC(COC)c1ccc(-c2ccc(C3CCC(CCCCCC)CC3)c(F)c2)c(F)c1.
What is the InChIKey of [3-[3-fluoro-4-[3-fluoro-4-(4-hexylcyclohexyl)phenyl]phenyl]-4-methoxybutyl] 2-(hydroxymethyl)prop-2-enoate?
The InChIKey is UOITZCJFGYNUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44F2O4/c1-4-5-6-7-8-24-9-11-25(12-10-24)29-16-14-27(20-32(29)35)30-15-13-26(19-31(30)34)28(22-38-3)17-18-39-33(37)23(2)21-36/h13-16,19-20,24-25,28,36H,2,4-12,17-18,21-22H2,1,3H3.
What are the key properties of [3-[3-fluoro-4-[3-fluoro-4-(4-hexylcyclohexyl)phenyl]phenyl]-4-methoxybutyl] 2-(hydroxymethyl)prop-2-enoate?
[3-[3-fluoro-4-[3-fluoro-4-(4-hexylcyclohexyl)phenyl]phenyl]-4-methoxybutyl] 2-(hydroxymethyl)prop-2-enoate has a molecular weight of 542.71 g/mol, XLogP of 8.09, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-fluoro-4-[3-fluoro-4-(4-hexylcyclohexyl)phenyl]phenyl]-4-methoxybutyl] 2-(hydroxymethyl)prop-2-enoate is sourced from PubChem (CID 138529148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).