1-(3-cyclopentyloxy-4-methoxyphenyl)-6-(2-pyridin-4-ylethyl)cyclohexa-2,4-diene-1-carboxylic acid

C26H29NO4 — CID 70058033

IUPAC1-(3-cyclopentyloxy-4-methoxyphenyl)-6-(2-pyridin-4-ylethyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCOc1ccc(C2(C(=O)O)C=CC=CC2CCc2ccncc2)cc1OC1CCCC1
InChIInChI=1S/C26H29NO4/c1-30-23-12-11-21(18-24(23)31-22-7-2-3-8-22)26(25(28)29)15-5-4-6-20(26)10-9-19-13-16-27-17-14-19/h4-6,11-18,20,22H,2-3,7-10H2,1H3,(H,28,29)
InChIKeyKNTFJVYLIDDSOA-UHFFFAOYSA-N
MW419.52 g/mol
LogP5.11
Rot. Bonds8

About 1-(3-cyclopentyloxy-4-methoxyphenyl)-6-(2-pyridin-4-ylethyl)cyclohexa-2,4-diene-1-carboxylic acid

1-(3-cyclopentyloxy-4-methoxyphenyl)-6-(2-pyridin-4-ylethyl)cyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 70058033) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is 1-(3-cyclopentyloxy-4-methoxyphenyl)-6-(2-pyridin-4-ylethyl)cyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-cyclopentyloxy-4-methoxyphenyl)-6-(2-pyridin-4-ylethyl)cyclohexa-2,4-diene-1-carboxylic acid
PubChem CID70058033
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name1-(3-cyclopentyloxy-4-methoxyphenyl)-6-(2-pyridin-4-ylethyl)cyclohexa-2,4-diene-1-carboxylic acid
SMILESCOc1ccc(C2(C(=O)O)C=CC=CC2CCc2ccncc2)cc1OC1CCCC1
InChIInChI=1S/C26H29NO4/c1-30-23-12-11-21(18-24(23)31-22-7-2-3-8-22)26(25(28)29)15-5-4-6-20(26)10-9-19-13-16-27-17-14-19/h4-6,11-18,20,22H,2-3,7-10H2,1H3,(H,28,29)
InChIKeyKNTFJVYLIDDSOA-UHFFFAOYSA-N
XLogP5.11
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(3-cyclopentyloxy-4-methoxyphenyl)-6-(2-pyridin-4-ylethyl)cyclohexa-2,4-diene-1-carboxylic acid with MolForge

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Related Compounds

4-[(1R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-6-ethylcyclohexa-2,4-dien-1-yl]pyridine
CID 174788371
2-[1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexa-2,4-dien-1-yl]-4-pyridin-4-ylbutanoic acid
CID 67654170
1-(3-cyclopentyloxy-4-methoxyphenyl)cyclohexane-1-carboxylic acid
CID 19976886
2-[4-[(1R)-1-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylethyl]phenyl]ethanol
CID 70066578
3-(3-cyclopentyloxy-4-methoxyphenyl)-3-(hydroxymethyl)cyclobutan-1-one
CID 23298807
3-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenyl-4-pyridin-4-ylbutanoic acid
CID 67654163
(E)-1-(3-cyclopentyloxy-4-methoxyphenyl)-3-pyridin-4-ylprop-2-en-1-one
CID 142654604
(2R)-2-(3-cyclopentyloxy-4-methoxyphenyl)-5-phenylmethoxy-2-(pyridin-4-ylmethyl)indene-1,3-dione
CID 10768631
2-[1-(4-cyclopentyloxy-3-methoxyphenyl)cyclopropyl]acetic acid
CID 117469213
3-(3-cyclopentyloxy-4-methoxyphenyl)-2-pyridin-4-ylprop-2-enoic acid;hydrochloride
CID 67713232
5-cyano-5-(3-cyclobutyloxy-4-methoxyphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2-carboxylic acid
CID 73081210
4-[2-(3-cyclopentyloxy-4-methoxyphenyl)-2-[4-(methoxymethyl)phenyl]ethyl]pyridine
CID 54365893

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclopentyloxy-4-methoxyphenyl)-6-(2-pyridin-4-ylethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1-(3-cyclopentyloxy-4-methoxyphenyl)-6-(2-pyridin-4-ylethyl)cyclohexa-2,4-diene-1-carboxylic acid (CID 70058033) is 1-(3-cyclopentyloxy-4-methoxyphenyl)-6-(2-pyridin-4-ylethyl)cyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1-(3-cyclopentyloxy-4-methoxyphenyl)-6-(2-pyridin-4-ylethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1-(3-cyclopentyloxy-4-methoxyphenyl)-6-(2-pyridin-4-ylethyl)cyclohexa-2,4-diene-1-carboxylic acid is COc1ccc(C2(C(=O)O)C=CC=CC2CCc2ccncc2)cc1OC1CCCC1.
What is the InChIKey of 1-(3-cyclopentyloxy-4-methoxyphenyl)-6-(2-pyridin-4-ylethyl)cyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is KNTFJVYLIDDSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4/c1-30-23-12-11-21(18-24(23)31-22-7-2-3-8-22)26(25(28)29)15-5-4-6-20(26)10-9-19-13-16-27-17-14-19/h4-6,11-18,20,22H,2-3,7-10H2,1H3,(H,28,29).
What are the key properties of 1-(3-cyclopentyloxy-4-methoxyphenyl)-6-(2-pyridin-4-ylethyl)cyclohexa-2,4-diene-1-carboxylic acid?
1-(3-cyclopentyloxy-4-methoxyphenyl)-6-(2-pyridin-4-ylethyl)cyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 419.52 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclopentyloxy-4-methoxyphenyl)-6-(2-pyridin-4-ylethyl)cyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 70058033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).