2-[5-[4-(4-cyclohexylphenyl)-2-fluorophenyl]-2-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate

C31H33FO3 — CID 134200912

IUPAC2-[5-[4-(4-cyclohexylphenyl)-2-fluorophenyl]-2-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1cc(-c2ccc(-c3ccc(C4CCCCC4)cc3)cc2F)ccc1CO
InChIInChI=1S/C31H33FO3/c1-21(2)31(34)35-17-16-26-18-27(12-13-28(26)20-33)29-15-14-25(19-30(29)32)24-10-8-23(9-11-24)22-6-4-3-5-7-22/h8-15,18-19,22,33H,1,3-7,16-17,20H2,2H3
InChIKeyNZAYHYBKAULHNY-UHFFFAOYSA-N
MW472.60 g/mol
LogP7.36
Rot. Bonds8

About 2-[5-[4-(4-cyclohexylphenyl)-2-fluorophenyl]-2-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate

2-[5-[4-(4-cyclohexylphenyl)-2-fluorophenyl]-2-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate (PubChem CID 134200912) has the molecular formula C31H33FO3 and a molecular weight of 472.60 g/mol. Its IUPAC name is 2-[5-[4-(4-cyclohexylphenyl)-2-fluorophenyl]-2-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[5-[4-(4-cyclohexylphenyl)-2-fluorophenyl]-2-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate
PubChem CID134200912
Molecular FormulaC31H33FO3
Molecular Weight472.60 g/mol
Exact Mass472.24
IUPAC Name2-[5-[4-(4-cyclohexylphenyl)-2-fluorophenyl]-2-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1cc(-c2ccc(-c3ccc(C4CCCCC4)cc3)cc2F)ccc1CO
InChIInChI=1S/C31H33FO3/c1-21(2)31(34)35-17-16-26-18-27(12-13-28(26)20-33)29-15-14-25(19-30(29)32)24-10-8-23(9-11-24)22-6-4-3-5-7-22/h8-15,18-19,22,33H,1,3-7,16-17,20H2,2H3
InChIKeyNZAYHYBKAULHNY-UHFFFAOYSA-N
XLogP7.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.60
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[5-[4-(4-cyclohexylphenyl)-2-methylphenyl]-2-(hydroxymethyl)phenyl]propyl 2-methylprop-2-enoate
CID 134200914
3-[5-(4-cyclohexyl-2-fluorophenyl)-2-(2-hydroxyethyl)phenyl]propyl 2-methylprop-2-enoate
CID 134200718
3-[5-(4-cyclohexyl-2-fluorophenyl)-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate
CID 134200643
3-[2-(hydroxymethyl)-5-[2-methyl-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 145122923
2-[2-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-5-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate
CID 145121894
3-[2-[(2-aminoethylamino)methyl]-5-(4-cyclohexylphenyl)phenyl]propyl 2-methylprop-2-enoate
CID 134200701
[5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-(hydroxymethyl)phenyl]methyl 2-methylprop-2-enoate
CID 145122358
[5-[2-fluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]-2-(hydroxymethyl)phenyl]methyl 2-methylprop-2-enoate
CID 145122040
2-[5-cyclohexyl-2-[4-(2-hydroxyethoxy)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134200423
2-[5-[2-fluoro-4-(4-methylphenyl)phenyl]-2-(hydroxymethyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 134200656
2-[5-(2-fluoro-4-methylphenyl)-2-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134200354
2-[5-(6-cyclohexyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134200663

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(4-cyclohexylphenyl)-2-fluorophenyl]-2-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[5-[4-(4-cyclohexylphenyl)-2-fluorophenyl]-2-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate (CID 134200912) is 2-[5-[4-(4-cyclohexylphenyl)-2-fluorophenyl]-2-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[5-[4-(4-cyclohexylphenyl)-2-fluorophenyl]-2-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[5-[4-(4-cyclohexylphenyl)-2-fluorophenyl]-2-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCc1cc(-c2ccc(-c3ccc(C4CCCCC4)cc3)cc2F)ccc1CO.
What is the InChIKey of 2-[5-[4-(4-cyclohexylphenyl)-2-fluorophenyl]-2-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate?
The InChIKey is NZAYHYBKAULHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33FO3/c1-21(2)31(34)35-17-16-26-18-27(12-13-28(26)20-33)29-15-14-25(19-30(29)32)24-10-8-23(9-11-24)22-6-4-3-5-7-22/h8-15,18-19,22,33H,1,3-7,16-17,20H2,2H3.
What are the key properties of 2-[5-[4-(4-cyclohexylphenyl)-2-fluorophenyl]-2-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate?
2-[5-[4-(4-cyclohexylphenyl)-2-fluorophenyl]-2-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate has a molecular weight of 472.60 g/mol, XLogP of 7.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(4-cyclohexylphenyl)-2-fluorophenyl]-2-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 134200912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).