methyl 3-cyclobutyl-3-[3-[1-[4-(2-fluoro-5-methoxyphenyl)phenyl]propoxy]-4-methylcyclohexa-1,3-dien-1-yl]propanoate

C31H37FO4 — CID 123879422

IUPACmethyl 3-cyclobutyl-3-[3-[1-[4-(2-fluoro-5-methoxyphenyl)phenyl]propoxy]-4-methylcyclohexa-1,3-dien-1-yl]propanoate
SMILESCCC(OC1=C(C)CCC(C(CC(=O)OC)C2CCC2)=C1)c1ccc(-c2cc(OC)ccc2F)cc1
InChIInChI=1S/C31H37FO4/c1-5-29(23-13-11-22(12-14-23)27-18-25(34-3)15-16-28(27)32)36-30-17-24(10-9-20(30)2)26(19-31(33)35-4)21-7-6-8-21/h11-18,21,26,29H,5-10,19H2,1-4H3
InChIKeyTYHBIIUPZVAMGV-UHFFFAOYSA-N
MW492.63 g/mol
LogP7.94
Rot. Bonds10

About methyl 3-cyclobutyl-3-[3-[1-[4-(2-fluoro-5-methoxyphenyl)phenyl]propoxy]-4-methylcyclohexa-1,3-dien-1-yl]propanoate

methyl 3-cyclobutyl-3-[3-[1-[4-(2-fluoro-5-methoxyphenyl)phenyl]propoxy]-4-methylcyclohexa-1,3-dien-1-yl]propanoate (PubChem CID 123879422) has the molecular formula C31H37FO4 and a molecular weight of 492.63 g/mol. Its IUPAC name is methyl 3-cyclobutyl-3-[3-[1-[4-(2-fluoro-5-methoxyphenyl)phenyl]propoxy]-4-methylcyclohexa-1,3-dien-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-cyclobutyl-3-[3-[1-[4-(2-fluoro-5-methoxyphenyl)phenyl]propoxy]-4-methylcyclohexa-1,3-dien-1-yl]propanoate
PubChem CID123879422
Molecular FormulaC31H37FO4
Molecular Weight492.63 g/mol
Exact Mass492.27
IUPAC Namemethyl 3-cyclobutyl-3-[3-[1-[4-(2-fluoro-5-methoxyphenyl)phenyl]propoxy]-4-methylcyclohexa-1,3-dien-1-yl]propanoate
SMILESCCC(OC1=C(C)CCC(C(CC(=O)OC)C2CCC2)=C1)c1ccc(-c2cc(OC)ccc2F)cc1
InChIInChI=1S/C31H37FO4/c1-5-29(23-13-11-22(12-14-23)27-18-25(34-3)15-16-28(27)32)36-30-17-24(10-9-20(30)2)26(19-31(33)35-4)21-7-6-8-21/h11-18,21,26,29H,5-10,19H2,1-4H3
InChIKeyTYHBIIUPZVAMGV-UHFFFAOYSA-N
XLogP7.94
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.63
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-cyclobutyl-3-[3-[1-[4-(2-fluoro-5-methoxyphenyl)phenyl]propoxy]-4-methylcyclohexa-1,3-dien-1-yl]propanoate 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-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenyl]-2-methoxy-3,4-dihydro-2H-chromen-6-yl]propanoate
CID 118864013
methyl 3-cyclobutyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoate
CID 118638052
ethane;1-fluoro-4-methoxy-2-[4-[(E)-prop-1-enyl]phenyl]benzene;methyl 3-[3-(acetyloxymethyl)-4-hydroxyphenyl]-3-cyclopropylpropanoate
CID 145014278
(3S)-3-cyclopropyl-3-[3-[4-(2-fluoro-5-methoxyphenyl)phenoxy]carbonylphenyl]propanoic acid
CID 164822877
lithium;(3R)-3-cyclobutyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid;methyl (3R)-3-cyclobutyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoate;hydroxide
CID 158425220
2-[[4-(2-fluoro-5-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid
CID 137436494
cyclopropane;methyl 3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1,2,3,4-tetrahydroquinolin-7-yl]-2-methylpropanoate
CID 145377850
methyl 2-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]butanoate
CID 141408566
methyl (3S)-3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3R)-3-cyclopropyl-3-[3-[[5-[(1R)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3S)-3-cyclopropyl-3-[3-[[5-[(1S)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate;methyl (3R)-3-cyclopropyl-3-[3-[[5-[(1S)-2,2-dimethylcyclopentyl]-2-fluoro-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]propanoate
CID 160918371
1,5-di(cyclobutyl)-1,5-bis(4-methoxyphenyl)pentan-3-one
CID 73011547
methyl 3-[3-[[4-cyclobutyloxy-5-(2-fluoro-5-methoxyphenyl)-1,2-oxazol-3-yl]methoxy]phenyl]-3-cyclopropylpropanoate
CID 126584410
methyl (3S)-3-cyclopropyl-3-[3-[[5-(2-fluoro-5-methoxyphenyl)-6-propan-2-ylpyrazin-2-yl]methoxy]phenyl]propanoate
CID 118645828

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclobutyl-3-[3-[1-[4-(2-fluoro-5-methoxyphenyl)phenyl]propoxy]-4-methylcyclohexa-1,3-dien-1-yl]propanoate?
The IUPAC name of methyl 3-cyclobutyl-3-[3-[1-[4-(2-fluoro-5-methoxyphenyl)phenyl]propoxy]-4-methylcyclohexa-1,3-dien-1-yl]propanoate (CID 123879422) is methyl 3-cyclobutyl-3-[3-[1-[4-(2-fluoro-5-methoxyphenyl)phenyl]propoxy]-4-methylcyclohexa-1,3-dien-1-yl]propanoate.
What is the SMILES notation for methyl 3-cyclobutyl-3-[3-[1-[4-(2-fluoro-5-methoxyphenyl)phenyl]propoxy]-4-methylcyclohexa-1,3-dien-1-yl]propanoate?
The canonical SMILES for methyl 3-cyclobutyl-3-[3-[1-[4-(2-fluoro-5-methoxyphenyl)phenyl]propoxy]-4-methylcyclohexa-1,3-dien-1-yl]propanoate is CCC(OC1=C(C)CCC(C(CC(=O)OC)C2CCC2)=C1)c1ccc(-c2cc(OC)ccc2F)cc1.
What is the InChIKey of methyl 3-cyclobutyl-3-[3-[1-[4-(2-fluoro-5-methoxyphenyl)phenyl]propoxy]-4-methylcyclohexa-1,3-dien-1-yl]propanoate?
The InChIKey is TYHBIIUPZVAMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FO4/c1-5-29(23-13-11-22(12-14-23)27-18-25(34-3)15-16-28(27)32)36-30-17-24(10-9-20(30)2)26(19-31(33)35-4)21-7-6-8-21/h11-18,21,26,29H,5-10,19H2,1-4H3.
What are the key properties of methyl 3-cyclobutyl-3-[3-[1-[4-(2-fluoro-5-methoxyphenyl)phenyl]propoxy]-4-methylcyclohexa-1,3-dien-1-yl]propanoate?
methyl 3-cyclobutyl-3-[3-[1-[4-(2-fluoro-5-methoxyphenyl)phenyl]propoxy]-4-methylcyclohexa-1,3-dien-1-yl]propanoate has a molecular weight of 492.63 g/mol, XLogP of 7.94, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclobutyl-3-[3-[1-[4-(2-fluoro-5-methoxyphenyl)phenyl]propoxy]-4-methylcyclohexa-1,3-dien-1-yl]propanoate is sourced from PubChem (CID 123879422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).