2-[4-(3-chloro-6-cyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-(2-methylphenyl)propanoic acid

C22H18ClFN2O3 — CID 126553802

IUPAC2-[4-(3-chloro-6-cyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1CC(C(=O)O)N1CCC(c2c(C#N)ccc(Cl)c2F)=CC1=O
InChIInChI=1S/C22H18ClFN2O3/c1-13-4-2-3-5-14(13)10-18(22(28)29)26-9-8-15(11-19(26)27)20-16(12-25)6-7-17(23)21(20)24/h2-7,11,18H,8-10H2,1H3,(H,28,29)
InChIKeyRTPOONAYZGIAGA-UHFFFAOYSA-N
MW412.85 g/mol
LogP3.97
Rot. Bonds5

About 2-[4-(3-chloro-6-cyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-(2-methylphenyl)propanoic acid

2-[4-(3-chloro-6-cyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-(2-methylphenyl)propanoic acid (PubChem CID 126553802) has the molecular formula C22H18ClFN2O3 and a molecular weight of 412.85 g/mol. Its IUPAC name is 2-[4-(3-chloro-6-cyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[4-(3-chloro-6-cyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-(2-methylphenyl)propanoic acid
PubChem CID126553802
Molecular FormulaC22H18ClFN2O3
Molecular Weight412.85 g/mol
Exact Mass412.10
IUPAC Name2-[4-(3-chloro-6-cyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1CC(C(=O)O)N1CCC(c2c(C#N)ccc(Cl)c2F)=CC1=O
InChIInChI=1S/C22H18ClFN2O3/c1-13-4-2-3-5-14(13)10-18(22(28)29)26-9-8-15(11-19(26)27)20-16(12-25)6-7-17(23)21(20)24/h2-7,11,18H,8-10H2,1H3,(H,28,29)
InChIKeyRTPOONAYZGIAGA-UHFFFAOYSA-N
XLogP3.97
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.85
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-(7-methyl-1H-indazol-6-yl)propanoic acid
CID 126554668
4-[[2-[4-[3-chloro-2-fluoro-6-(triazol-1-yl)phenyl]-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoyl]amino]benzoic acid
CID 135289000
2-[(3-chloro-2-fluorophenyl)methyl]-3-(2-methylphenyl)propanoic acid
CID 102856635
4-acetyl-2-[1-(2-methylphenyl)propan-2-ylamino]benzonitrile
CID 133456917
1-(3-chloro-2-fluorophenyl)-3-(2-methylphenyl)propan-2-ol
CID 82803418
2-(2,3-dihydroindol-1-yl)pentanoic acid
CID 21135037
2-chloro-4-[(2-methylphenyl)methyl-[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]amino]benzonitrile
CID 91550318
1-(2-chloro-5-fluorophenyl)-2-(2-methylphenyl)ethanol
CID 105394441
2-[(2-chloro-4-methylphenyl)methyl]-3-(2-methylphenyl)propanoic acid
CID 106865391
(2R)-2-hydroxy-3-(2-methylphenyl)propanoic acid
CID 39237237
(2S)-2-(3-methyl-7-oxo-4,5-dihydro-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanoic acid
CID 23559819
N-(2-cyano-4-fluorophenyl)-2-(2-methylphenyl)acetamide
CID 79955008

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-6-cyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-(2-methylphenyl)propanoic acid?
The IUPAC name of 2-[4-(3-chloro-6-cyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-(2-methylphenyl)propanoic acid (CID 126553802) is 2-[4-(3-chloro-6-cyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-(2-methylphenyl)propanoic acid.
What is the SMILES notation for 2-[4-(3-chloro-6-cyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-(2-methylphenyl)propanoic acid?
The canonical SMILES for 2-[4-(3-chloro-6-cyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-(2-methylphenyl)propanoic acid is Cc1ccccc1CC(C(=O)O)N1CCC(c2c(C#N)ccc(Cl)c2F)=CC1=O.
What is the InChIKey of 2-[4-(3-chloro-6-cyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-(2-methylphenyl)propanoic acid?
The InChIKey is RTPOONAYZGIAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN2O3/c1-13-4-2-3-5-14(13)10-18(22(28)29)26-9-8-15(11-19(26)27)20-16(12-25)6-7-17(23)21(20)24/h2-7,11,18H,8-10H2,1H3,(H,28,29).
What are the key properties of 2-[4-(3-chloro-6-cyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-(2-methylphenyl)propanoic acid?
2-[4-(3-chloro-6-cyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-(2-methylphenyl)propanoic acid has a molecular weight of 412.85 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-6-cyano-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 126553802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).