2-[2-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-5-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate

C33H37FO3 — CID 145121894

IUPAC2-[2-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-5-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1cc(CCO)ccc1-c1ccc(-c2ccc(C3CCC(C)CC3)cc2)cc1F
InChIInChI=1S/C33H37FO3/c1-22(2)33(36)37-19-17-29-20-24(16-18-35)6-14-30(29)31-15-13-28(21-32(31)34)27-11-9-26(10-12-27)25-7-4-23(3)5-8-25/h6,9-15,20-21,23,25,35H,1,4-5,7-8,16-19H2,2-3H3
InChIKeyBHVOTWNNGRYINE-UHFFFAOYSA-N
MW500.65 g/mol
LogP7.65
Rot. Bonds9

About 2-[2-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-5-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate

2-[2-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-5-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate (PubChem CID 145121894) has the molecular formula C33H37FO3 and a molecular weight of 500.65 g/mol. Its IUPAC name is 2-[2-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-5-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-5-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate
PubChem CID145121894
Molecular FormulaC33H37FO3
Molecular Weight500.65 g/mol
Exact Mass500.27
IUPAC Name2-[2-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-5-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCc1cc(CCO)ccc1-c1ccc(-c2ccc(C3CCC(C)CC3)cc2)cc1F
InChIInChI=1S/C33H37FO3/c1-22(2)33(36)37-19-17-29-20-24(16-18-35)6-14-30(29)31-15-13-28(21-32(31)34)27-11-9-26(10-12-27)25-7-4-23(3)5-8-25/h6,9-15,20-21,23,25,35H,1,4-5,7-8,16-19H2,2-3H3
InChIKeyBHVOTWNNGRYINE-UHFFFAOYSA-N
XLogP7.65
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.65
LogP ≤ 57.65
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

2-[2-(2-fluoro-4-methylphenyl)-5-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134200385
2-[2-(2-hydroxyethyl)-5-[4-(4-methylcyclohexyl)phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 145122691
2-[5-[4-(4-cyclohexylphenyl)-2-fluorophenyl]-2-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134200912
[5-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-2-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl 2-methylprop-2-enoate
CID 145122332
2-[2-(2-fluoro-4-propylphenyl)-5-(hydroxymethyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134193114
2-[5-(hydroxymethyl)-2-[2-methyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134193830
2-[5-[2-fluoro-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]-2-(3-hydroxypropyl)-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
CID 134193849
3-[2-(hydroxymethyl)-5-[2-methyl-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 145122923
2-[5-[2-ethyl-4-(4-methylcyclohexyl)phenyl]-2-[4-(3-hydroxypropyl)phenyl]-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
CID 145122647
2-[5-[3-fluoro-4-(4-pentylphenyl)phenyl]-2-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134193331
2-[2-(2-hydroxyethyl)-5-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134193326
2-[2-[4-(3-hydroxypropyl)phenyl]-5-[4-(4-methylcyclohexyl)phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
CID 145122876

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-5-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-5-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate (CID 145121894) is 2-[2-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-5-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-5-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-5-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCc1cc(CCO)ccc1-c1ccc(-c2ccc(C3CCC(C)CC3)cc2)cc1F.
What is the InChIKey of 2-[2-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-5-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate?
The InChIKey is BHVOTWNNGRYINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FO3/c1-22(2)33(36)37-19-17-29-20-24(16-18-35)6-14-30(29)31-15-13-28(21-32(31)34)27-11-9-26(10-12-27)25-7-4-23(3)5-8-25/h6,9-15,20-21,23,25,35H,1,4-5,7-8,16-19H2,2-3H3.
What are the key properties of 2-[2-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-5-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate?
2-[2-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-5-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate has a molecular weight of 500.65 g/mol, XLogP of 7.65, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-5-(2-hydroxyethyl)phenyl]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 145121894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).