2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoic acid

C20H16ClF2NO3 — CID 126525383

IUPAC2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)N1CCC(c2c(F)ccc(Cl)c2F)=CC1=O
InChIInChI=1S/C20H16ClF2NO3/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/h1-7,11,16H,8-10H2,(H,26,27)
InChIKeyALHFEJBMPGWCHQ-UHFFFAOYSA-N
MW391.80 g/mol
LogP3.93
Rot. Bonds5

About 2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoic acid

2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoic acid (PubChem CID 126525383) has the molecular formula C20H16ClF2NO3 and a molecular weight of 391.80 g/mol. Its IUPAC name is 2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoic acid
PubChem CID126525383
Molecular FormulaC20H16ClF2NO3
Molecular Weight391.80 g/mol
Exact Mass391.08
IUPAC Name2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoic acid
SMILESO=C(O)C(Cc1ccccc1)N1CCC(c2c(F)ccc(Cl)c2F)=CC1=O
InChIInChI=1S/C20H16ClF2NO3/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/h1-7,11,16H,8-10H2,(H,26,27)
InChIKeyALHFEJBMPGWCHQ-UHFFFAOYSA-N
XLogP3.93
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.80
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoic acid?
The IUPAC name of 2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoic acid (CID 126525383) is 2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoic acid is O=C(O)C(Cc1ccccc1)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-phenylpropanoic acid?
The InChIKey is ALHFEJBMPGWCHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF2NO3/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/h1-7,11,16H,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-phenylpropanoic acid?
2-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-3-phenylpropanoic acid has a molecular weight of 391.80 g/mol, XLogP of 3.93, 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-phenylpropanoic acid is sourced from PubChem (CID 126525383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).