2-[1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexa-2,4-dien-1-yl]-4-pyridin-4-ylbutanoic acid

C27H31NO4 — CID 67654170

IUPAC2-[1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexa-2,4-dien-1-yl]-4-pyridin-4-ylbutanoic acid
SMILESCOc1ccc(C2(C(CCc3ccncc3)C(=O)O)C=CC=CC2)cc1OC1CCCC1
InChIInChI=1S/C27H31NO4/c1-31-24-12-10-21(19-25(24)32-22-7-3-4-8-22)27(15-5-2-6-16-27)23(26(29)30)11-9-20-13-17-28-18-14-20/h2,5-6,10,12-15,17-19,22-23H,3-4,7-9,11,16H2,1H3,(H,29,30)
InChIKeyQAYFYFUOCUOSLP-UHFFFAOYSA-N
MW433.55 g/mol
LogP5.50
Rot. Bonds9

About 2-[1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexa-2,4-dien-1-yl]-4-pyridin-4-ylbutanoic acid

2-[1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexa-2,4-dien-1-yl]-4-pyridin-4-ylbutanoic acid (PubChem CID 67654170) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is 2-[1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexa-2,4-dien-1-yl]-4-pyridin-4-ylbutanoic acid.

Molecular Properties

Compound Name2-[1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexa-2,4-dien-1-yl]-4-pyridin-4-ylbutanoic acid
PubChem CID67654170
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Name2-[1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexa-2,4-dien-1-yl]-4-pyridin-4-ylbutanoic acid
SMILESCOc1ccc(C2(C(CCc3ccncc3)C(=O)O)C=CC=CC2)cc1OC1CCCC1
InChIInChI=1S/C27H31NO4/c1-31-24-12-10-21(19-25(24)32-22-7-3-4-8-22)27(15-5-2-6-16-27)23(26(29)30)11-9-20-13-17-28-18-14-20/h2,5-6,10,12-15,17-19,22-23H,3-4,7-9,11,16H2,1H3,(H,29,30)
InChIKeyQAYFYFUOCUOSLP-UHFFFAOYSA-N
XLogP5.50
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexa-2,4-dien-1-yl]-4-pyridin-4-ylbutanoic acid with MolForge

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Related Compounds

1-(3-cyclopentyloxy-4-methoxyphenyl)-6-(2-pyridin-4-ylethyl)cyclohexa-2,4-diene-1-carboxylic acid
CID 70058033
4-[(1R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethylcyclohexa-2,4-dien-1-yl]pyridine
CID 174788371
2-[4-[(1R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]ethanol
CID 70066578
3-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenyl-4-pyridin-4-ylbutanoic acid
CID 67654163
1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 19976886
3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(hydroxymethyl)cyclobutan-1-one
CID 23298807
2-(3-cyclobutyloxy-4-methoxyphenyl)propanoic acid
CID 117378818
3-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylprop-2-enoic acid;hydrochloride
CID 67713232
4-[2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[4-(methoxymethyl)phenyl]ethyl]pyridine
CID 54365893
2-[4-[(1R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]-2-oxoethanesulfonamide
CID 140672553
(2S)-2-[4-cyano-4-(3-cyclopentyloxy-4-methoxyphenyl)piperidin-1-yl]propanoic acid
CID 10156136
2-(3-cyclobutyloxy-4-methoxyphenyl)ethanol
CID 117318425

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexa-2,4-dien-1-yl]-4-pyridin-4-ylbutanoic acid?
The IUPAC name of 2-[1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexa-2,4-dien-1-yl]-4-pyridin-4-ylbutanoic acid (CID 67654170) is 2-[1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexa-2,4-dien-1-yl]-4-pyridin-4-ylbutanoic acid.
What is the SMILES notation for 2-[1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexa-2,4-dien-1-yl]-4-pyridin-4-ylbutanoic acid?
The canonical SMILES for 2-[1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexa-2,4-dien-1-yl]-4-pyridin-4-ylbutanoic acid is COc1ccc(C2(C(CCc3ccncc3)C(=O)O)C=CC=CC2)cc1OC1CCCC1.
What is the InChIKey of 2-[1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexa-2,4-dien-1-yl]-4-pyridin-4-ylbutanoic acid?
The InChIKey is QAYFYFUOCUOSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO4/c1-31-24-12-10-21(19-25(24)32-22-7-3-4-8-22)27(15-5-2-6-16-27)23(26(29)30)11-9-20-13-17-28-18-14-20/h2,5-6,10,12-15,17-19,22-23H,3-4,7-9,11,16H2,1H3,(H,29,30).
What are the key properties of 2-[1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexa-2,4-dien-1-yl]-4-pyridin-4-ylbutanoic acid?
2-[1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexa-2,4-dien-1-yl]-4-pyridin-4-ylbutanoic acid has a molecular weight of 433.55 g/mol, XLogP of 5.50, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexa-2,4-dien-1-yl]-4-pyridin-4-ylbutanoic acid is sourced from PubChem (CID 67654170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).