2-[[6-fluoro-1-methoxy-4-(3-methoxyphenyl)cyclohexa-2,4-dien-1-yl]carbamoyl]cyclopentene-1-carboxylic acid

C21H22FNO5 — CID 142204466

IUPAC2-[[6-fluoro-1-methoxy-4-(3-methoxyphenyl)cyclohexa-2,4-dien-1-yl]carbamoyl]cyclopentene-1-carboxylic acid
SMILESCOc1cccc(C2=CC(F)C(NC(=O)C3=C(C(=O)O)CCC3)(OC)C=C2)c1
InChIInChI=1S/C21H22FNO5/c1-27-15-6-3-5-13(11-15)14-9-10-21(28-2,18(22)12-14)23-19(24)16-7-4-8-17(16)20(25)26/h3,5-6,9-12,18H,4,7-8H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyNLQGCLHPUYSMSY-UHFFFAOYSA-N
MW387.41 g/mol
LogP3.01
Rot. Bonds6

About 2-[[6-fluoro-1-methoxy-4-(3-methoxyphenyl)cyclohexa-2,4-dien-1-yl]carbamoyl]cyclopentene-1-carboxylic acid

2-[[6-fluoro-1-methoxy-4-(3-methoxyphenyl)cyclohexa-2,4-dien-1-yl]carbamoyl]cyclopentene-1-carboxylic acid (PubChem CID 142204466) has the molecular formula C21H22FNO5 and a molecular weight of 387.41 g/mol. Its IUPAC name is 2-[[6-fluoro-1-methoxy-4-(3-methoxyphenyl)cyclohexa-2,4-dien-1-yl]carbamoyl]cyclopentene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[6-fluoro-1-methoxy-4-(3-methoxyphenyl)cyclohexa-2,4-dien-1-yl]carbamoyl]cyclopentene-1-carboxylic acid
PubChem CID142204466
Molecular FormulaC21H22FNO5
Molecular Weight387.41 g/mol
Exact Mass387.15
IUPAC Name2-[[6-fluoro-1-methoxy-4-(3-methoxyphenyl)cyclohexa-2,4-dien-1-yl]carbamoyl]cyclopentene-1-carboxylic acid
SMILESCOc1cccc(C2=CC(F)C(NC(=O)C3=C(C(=O)O)CCC3)(OC)C=C2)c1
InChIInChI=1S/C21H22FNO5/c1-27-15-6-3-5-13(11-15)14-9-10-21(28-2,18(22)12-14)23-19(24)16-7-4-8-17(16)20(25)26/h3,5-6,9-12,18H,4,7-8H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyNLQGCLHPUYSMSY-UHFFFAOYSA-N
XLogP3.01
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

calcium;bis(2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylate);hydrate
CID 164512938
2-[(2-methoxy-4-phenylphenyl)carbamoyl]cyclopentene-1-carboxylic acid
CID 21084767
2-[[4-(2-fluoro-5-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid
CID 137436494
2-[[2-fluoro-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1,3-dicarboxylic acid
CID 22042535
2-[[2,6-difluoro-4-[3-(trideuteriomethoxy)phenyl]phenyl]-methylcarbamoyl]cyclopentene-1-carboxylic acid
CID 170566729
1-[(3-methoxybenzoyl)amino]cyclopentane-1-carboxylic acid
CID 43151448
1-[(3-methoxyphenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 55034694
3,5-bis(3-methoxyphenyl)-1,2-oxazole-4-carboxylic acid
CID 22554992
[2-[[2-fluoro-4-(2-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carbonyl] 2-[[2-methoxy-4-(3-methoxyphenyl)phenyl]carbamoyl]cyclopentene-1-carboxylate
CID 87662420
2-[[2,6-difluoro-4-[3-(1,1,2,2,2-pentadeuterioethoxy)phenyl]phenyl]carbamoyl]cyclopentene-1-carboxylic acid
CID 171736182
2-[[4-(4-methoxyanilino)phenyl]carbamoyl]cyclopentene-1-carboxylic acid
CID 21084788
4-amino-2-(3-methoxyphenyl)benzoic acid
CID 82293595

Frequently Asked Questions

What is the IUPAC name of 2-[[6-fluoro-1-methoxy-4-(3-methoxyphenyl)cyclohexa-2,4-dien-1-yl]carbamoyl]cyclopentene-1-carboxylic acid?
The IUPAC name of 2-[[6-fluoro-1-methoxy-4-(3-methoxyphenyl)cyclohexa-2,4-dien-1-yl]carbamoyl]cyclopentene-1-carboxylic acid (CID 142204466) is 2-[[6-fluoro-1-methoxy-4-(3-methoxyphenyl)cyclohexa-2,4-dien-1-yl]carbamoyl]cyclopentene-1-carboxylic acid.
What is the SMILES notation for 2-[[6-fluoro-1-methoxy-4-(3-methoxyphenyl)cyclohexa-2,4-dien-1-yl]carbamoyl]cyclopentene-1-carboxylic acid?
The canonical SMILES for 2-[[6-fluoro-1-methoxy-4-(3-methoxyphenyl)cyclohexa-2,4-dien-1-yl]carbamoyl]cyclopentene-1-carboxylic acid is COc1cccc(C2=CC(F)C(NC(=O)C3=C(C(=O)O)CCC3)(OC)C=C2)c1.
What is the InChIKey of 2-[[6-fluoro-1-methoxy-4-(3-methoxyphenyl)cyclohexa-2,4-dien-1-yl]carbamoyl]cyclopentene-1-carboxylic acid?
The InChIKey is NLQGCLHPUYSMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO5/c1-27-15-6-3-5-13(11-15)14-9-10-21(28-2,18(22)12-14)23-19(24)16-7-4-8-17(16)20(25)26/h3,5-6,9-12,18H,4,7-8H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 2-[[6-fluoro-1-methoxy-4-(3-methoxyphenyl)cyclohexa-2,4-dien-1-yl]carbamoyl]cyclopentene-1-carboxylic acid?
2-[[6-fluoro-1-methoxy-4-(3-methoxyphenyl)cyclohexa-2,4-dien-1-yl]carbamoyl]cyclopentene-1-carboxylic acid has a molecular weight of 387.41 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-fluoro-1-methoxy-4-(3-methoxyphenyl)cyclohexa-2,4-dien-1-yl]carbamoyl]cyclopentene-1-carboxylic acid is sourced from PubChem (CID 142204466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).