2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-cyclohexa-1,5-dien-1-ylpropanoic acid

C20H18ClF2NO3 — CID 126553668

IUPAC2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-cyclohexa-1,5-dien-1-ylpropanoic acid
SMILESO=C(O)C(CC1=CCCC=C1)N1CCC(c2c(F)ccc(Cl)c2F)=CC1=O
InChIInChI=1S/C20H18ClF2NO3/c21-14-6-7-15(22)18(19(14)23)13-8-9-24(17(25)11-13)16(20(26)27)10-12-4-2-1-3-5-12/h2,4-7,11,16H,1,3,8-10H2,(H,26,27)
InChIKeyOZIRJNKSZQUURJ-UHFFFAOYSA-N
MW393.82 g/mol
LogP4.35
Rot. Bonds5

About 2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-cyclohexa-1,5-dien-1-ylpropanoic acid

2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-cyclohexa-1,5-dien-1-ylpropanoic acid (PubChem CID 126553668) has the molecular formula C20H18ClF2NO3 and a molecular weight of 393.82 g/mol. Its IUPAC name is 2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-cyclohexa-1,5-dien-1-ylpropanoic acid.

Molecular Properties

Compound Name2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-cyclohexa-1,5-dien-1-ylpropanoic acid
PubChem CID126553668
Molecular FormulaC20H18ClF2NO3
Molecular Weight393.82 g/mol
Exact Mass393.09
IUPAC Name2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-cyclohexa-1,5-dien-1-ylpropanoic acid
SMILESO=C(O)C(CC1=CCCC=C1)N1CCC(c2c(F)ccc(Cl)c2F)=CC1=O
InChIInChI=1S/C20H18ClF2NO3/c21-14-6-7-15(22)18(19(14)23)13-8-9-24(17(25)11-13)16(20(26)27)10-12-4-2-1-3-5-12/h2,4-7,11,16H,1,3,8-10H2,(H,26,27)
InChIKeyOZIRJNKSZQUURJ-UHFFFAOYSA-N
XLogP4.35
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.82
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-cyclohexa-1,5-dien-1-ylpropanoic acid 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

(2S)-2-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoic acid
CID 13937110
1-[3-(4-Chlorophenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 24695519
CID 57367922
CID 57367922
(2R)-1-[[4-(3-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-2-carboxylic acid
CID 18727125
1-[[4-(3-chloro-4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]piperidine-2-carboxylic acid
CID 22615693
2-[4-(4-chlorophenyl)piperidin-1-yl]-2-[1-[(E)-3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
CID 58617692
2-[4-(4-Chlorophenyl)piperidin-1-yl]-2-[1-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]acetic acid
CID 76839750
2-{4-[5-Chloro-2-(trifluoromethyl)phenyl]-2-oxopyridin-1(2H)-yl}-3-cyclopropylpropanoic acid
CID 117622693
2-[4-(3-Chloro-6-cyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoic acid
CID 126525316
2-[4-(3-Chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoic acid
CID 126525383
Tert-butyl 2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoate
CID 126525784
(3S)-7-[5-chloro-2-(difluoromethyl)phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylic acid
CID 167066812

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-cyclohexa-1,5-dien-1-ylpropanoic acid?
The IUPAC name of 2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-cyclohexa-1,5-dien-1-ylpropanoic acid (CID 126553668) is 2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-cyclohexa-1,5-dien-1-ylpropanoic acid.
What is the SMILES notation for 2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-cyclohexa-1,5-dien-1-ylpropanoic acid?
The canonical SMILES for 2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-cyclohexa-1,5-dien-1-ylpropanoic acid is O=C(O)C(CC1=CCCC=C1)N1CCC(c2c(F)ccc(Cl)c2F)=CC1=O.
What is the InChIKey of 2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-cyclohexa-1,5-dien-1-ylpropanoic acid?
The InChIKey is OZIRJNKSZQUURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2NO3/c21-14-6-7-15(22)18(19(14)23)13-8-9-24(17(25)11-13)16(20(26)27)10-12-4-2-1-3-5-12/h2,4-7,11,16H,1,3,8-10H2,(H,26,27).
What are the key properties of 2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-cyclohexa-1,5-dien-1-ylpropanoic acid?
2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-cyclohexa-1,5-dien-1-ylpropanoic acid has a molecular weight of 393.82 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-cyclohexa-1,5-dien-1-ylpropanoic acid is sourced from PubChem (CID 126553668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).