methyl 5-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-hydroxyphenyl)-4-methylcyclohexa-1,5-diene-1-carboxylate

C22H27FO3 — CID 163482174

IUPACmethyl 5-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-hydroxyphenyl)-4-methylcyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=CCC(C)(c2cc(O)ccc2F)C(C2CCCC2(C)C)=C1
InChIInChI=1S/C22H27FO3/c1-21(2)10-5-6-16(21)17-12-14(20(25)26-4)9-11-22(17,3)18-13-15(24)7-8-19(18)23/h7-9,12-13,16,24H,5-6,10-11H2,1-4H3
InChIKeyCFMMTBARMHSAPZ-UHFFFAOYSA-N
MW358.45 g/mol
LogP5.04
Rot. Bonds3

About methyl 5-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-hydroxyphenyl)-4-methylcyclohexa-1,5-diene-1-carboxylate

methyl 5-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-hydroxyphenyl)-4-methylcyclohexa-1,5-diene-1-carboxylate (PubChem CID 163482174) has the molecular formula C22H27FO3 and a molecular weight of 358.45 g/mol. Its IUPAC name is methyl 5-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-hydroxyphenyl)-4-methylcyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 5-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-hydroxyphenyl)-4-methylcyclohexa-1,5-diene-1-carboxylate
PubChem CID163482174
Molecular FormulaC22H27FO3
Molecular Weight358.45 g/mol
Exact Mass358.19
IUPAC Namemethyl 5-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-hydroxyphenyl)-4-methylcyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=CCC(C)(c2cc(O)ccc2F)C(C2CCCC2(C)C)=C1
InChIInChI=1S/C22H27FO3/c1-21(2)10-5-6-16(21)17-12-14(20(25)26-4)9-11-22(17,3)18-13-15(24)7-8-19(18)23/h7-9,12-13,16,24H,5-6,10-11H2,1-4H3
InChIKeyCFMMTBARMHSAPZ-UHFFFAOYSA-N
XLogP5.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.45
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 5-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-hydroxyphenyl)-4-methylcyclohexa-1,5-diene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-hydroxyphenyl)benzoate;methyl 3-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-methoxyphenyl)benzoate
CID 161111723
methyl 3-[(2,2-dimethylcyclopentyl)amino]-4-fluorobenzoate
CID 79860460
methyl 5-(2,2-dimethylcyclopentyl)-2-fluoro-4-(trifluoromethoxycarbonyloxy)benzoate
CID 143789209
N-ethyl-N-(5-hydroxy-2-methylphenyl)-2,2-dimethylcyclopentane-1-carboxamide
CID 107179782
methyl N-[1-(2,3,4-trifluorophenyl)cyclopropyl]carbamate
CID 110477797
methyl 3-[(1S)-2,2-dimethylcyclopentyl]-4-(trifluoromethylsulfonyloxy)benzoate
CID 87398209
methyl (1'S,4S)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate;methyl (1'R,4S)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate;methyl (1'S,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate;methyl (1'R,4R)-6-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-(2-fluoro-5-methylphenyl)phenyl]methoxy]spiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate;methyl (1'S,4S)-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate;methyl (1'R,4S)-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate;methyl (1'S,4R)-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate;methyl (1'R,4R)-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate;molecular hydrogen
CID 157415142
(2,2-dimethylcyclopentyl)-(2-fluoro-4,5-dimethoxyphenyl)methanone
CID 107176525
methyl 5-amino-4-methyl-4-(methylamino)cyclohexa-1,5-diene-1-carboxylate
CID 170948209
methyl 1-(5-hydroxy-2-methoxyphenyl)cyclopropane-1-carboxylate
CID 105478906
methyl 6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 611699
methyl (1'S)-6-hydroxyspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclobutane]-1'-carboxylate
CID 143977583

Frequently Asked Questions

What is the IUPAC name of methyl 5-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-hydroxyphenyl)-4-methylcyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 5-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-hydroxyphenyl)-4-methylcyclohexa-1,5-diene-1-carboxylate (CID 163482174) is methyl 5-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-hydroxyphenyl)-4-methylcyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 5-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-hydroxyphenyl)-4-methylcyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 5-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-hydroxyphenyl)-4-methylcyclohexa-1,5-diene-1-carboxylate is COC(=O)C1=CCC(C)(c2cc(O)ccc2F)C(C2CCCC2(C)C)=C1.
What is the InChIKey of methyl 5-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-hydroxyphenyl)-4-methylcyclohexa-1,5-diene-1-carboxylate?
The InChIKey is CFMMTBARMHSAPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FO3/c1-21(2)10-5-6-16(21)17-12-14(20(25)26-4)9-11-22(17,3)18-13-15(24)7-8-19(18)23/h7-9,12-13,16,24H,5-6,10-11H2,1-4H3.
What are the key properties of methyl 5-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-hydroxyphenyl)-4-methylcyclohexa-1,5-diene-1-carboxylate?
methyl 5-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-hydroxyphenyl)-4-methylcyclohexa-1,5-diene-1-carboxylate has a molecular weight of 358.45 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(2,2-dimethylcyclopentyl)-4-(2-fluoro-5-hydroxyphenyl)-4-methylcyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 163482174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).