3-[5-(4-cyclohexyl-2-fluorophenyl)-2-(2-hydroxyethyl)phenyl]propyl 2-methylprop-2-enoate

C27H33FO3 — CID 134200718

IUPAC3-[5-(4-cyclohexyl-2-fluorophenyl)-2-(2-hydroxyethyl)phenyl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1cc(-c2ccc(C3CCCCC3)cc2F)ccc1CCO
InChIInChI=1S/C27H33FO3/c1-19(2)27(30)31-16-6-9-22-17-24(11-10-21(22)14-15-29)25-13-12-23(18-26(25)28)20-7-4-3-5-8-20/h10-13,17-18,20,29H,1,3-9,14-16H2,2H3
InChIKeyMKUKBUKJLGIVOS-UHFFFAOYSA-N
MW424.56 g/mol
LogP6.13
Rot. Bonds9

About 3-[5-(4-cyclohexyl-2-fluorophenyl)-2-(2-hydroxyethyl)phenyl]propyl 2-methylprop-2-enoate

3-[5-(4-cyclohexyl-2-fluorophenyl)-2-(2-hydroxyethyl)phenyl]propyl 2-methylprop-2-enoate (PubChem CID 134200718) has the molecular formula C27H33FO3 and a molecular weight of 424.56 g/mol. Its IUPAC name is 3-[5-(4-cyclohexyl-2-fluorophenyl)-2-(2-hydroxyethyl)phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[5-(4-cyclohexyl-2-fluorophenyl)-2-(2-hydroxyethyl)phenyl]propyl 2-methylprop-2-enoate
PubChem CID134200718
Molecular FormulaC27H33FO3
Molecular Weight424.56 g/mol
Exact Mass424.24
IUPAC Name3-[5-(4-cyclohexyl-2-fluorophenyl)-2-(2-hydroxyethyl)phenyl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1cc(-c2ccc(C3CCCCC3)cc2F)ccc1CCO
InChIInChI=1S/C27H33FO3/c1-19(2)27(30)31-16-6-9-22-17-24(11-10-21(22)14-15-29)25-13-12-23(18-26(25)28)20-7-4-3-5-8-20/h10-13,17-18,20,29H,1,3-9,14-16H2,2H3
InChIKeyMKUKBUKJLGIVOS-UHFFFAOYSA-N
XLogP6.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.56
LogP ≤ 56.13
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

3-[5-(4-cyclohexyl-2-fluorophenyl)-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate
CID 134200643
2-[5-[4-(4-cyclohexylphenyl)-2-fluorophenyl]-2-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134200912
3-[5-[4-(4-cyclohexylphenyl)-2-methylphenyl]-2-(hydroxymethyl)phenyl]propyl 2-methylprop-2-enoate
CID 134200914
3-[5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate
CID 134193422
3-[2-[(2-aminoethylamino)methyl]-5-(4-cyclohexylphenyl)phenyl]propyl 2-methylprop-2-enoate
CID 134200701
2-[5-(2-fluoro-4-methylphenyl)-2-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134200354
3-[5-[2-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2-(3-hydroxypropoxy)-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 139377964
2-[5-cyclohexyl-2-[4-(2-hydroxyethoxy)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134200423
3-[5-[2-fluoro-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]-3-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]propyl 2-methylprop-2-enoate
CID 139377908
3-[2-(hydroxymethyl)-5-[2-methyl-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 145122923
[2-[[4-[4-[4-(3-ethyl-4-pentylphenyl)-3-fluorophenyl]-3-fluorophenyl]cyclohexyl]methyl]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 134244814
2-[5-[3-fluoro-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134193331

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-cyclohexyl-2-fluorophenyl)-2-(2-hydroxyethyl)phenyl]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[5-(4-cyclohexyl-2-fluorophenyl)-2-(2-hydroxyethyl)phenyl]propyl 2-methylprop-2-enoate (CID 134200718) is 3-[5-(4-cyclohexyl-2-fluorophenyl)-2-(2-hydroxyethyl)phenyl]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[5-(4-cyclohexyl-2-fluorophenyl)-2-(2-hydroxyethyl)phenyl]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[5-(4-cyclohexyl-2-fluorophenyl)-2-(2-hydroxyethyl)phenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1cc(-c2ccc(C3CCCCC3)cc2F)ccc1CCO.
What is the InChIKey of 3-[5-(4-cyclohexyl-2-fluorophenyl)-2-(2-hydroxyethyl)phenyl]propyl 2-methylprop-2-enoate?
The InChIKey is MKUKBUKJLGIVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FO3/c1-19(2)27(30)31-16-6-9-22-17-24(11-10-21(22)14-15-29)25-13-12-23(18-26(25)28)20-7-4-3-5-8-20/h10-13,17-18,20,29H,1,3-9,14-16H2,2H3.
What are the key properties of 3-[5-(4-cyclohexyl-2-fluorophenyl)-2-(2-hydroxyethyl)phenyl]propyl 2-methylprop-2-enoate?
3-[5-(4-cyclohexyl-2-fluorophenyl)-2-(2-hydroxyethyl)phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 424.56 g/mol, XLogP of 6.13, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-cyclohexyl-2-fluorophenyl)-2-(2-hydroxyethyl)phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 134200718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).