5-(2-chloro-5-methoxyphenyl)-6-(4-fluorophenyl)-3,4-dihydro-1H-pyridin-2-one;4-(2-chloro-5-methoxyphenyl)-5-(4-fluorophenyl)-5-oxopentanoic acid

C36H31Cl2F2NO6 — CID 159914684

IUPAC5-(2-chloro-5-methoxyphenyl)-6-(4-fluorophenyl)-3,4-dihydro-1H-pyridin-2-one;4-(2-chloro-5-methoxyphenyl)-5-(4-fluorophenyl)-5-oxopentanoic acid
SMILESCOc1ccc(Cl)c(C(CCC(=O)O)C(=O)c2ccc(F)cc2)c1.COc1ccc(Cl)c(C2=C(c3ccc(F)cc3)NC(=O)CC2)c1
InChIInChI=1S/C18H15ClFNO2.C18H16ClFO4/c1-23-13-6-8-16(19)15(10-13)14-7-9-17(22)21-18(14)11-2-4-12(20)5-3-11;1-24-13-6-8-16(19)15(10-13)14(7-9-17(21)22)18(23)11-2-4-12(20)5-3-11/h2-6,8,10H,7,9H2,1H3,(H,21,22);2-6,8,10,14H,7,9H2,1H3,(H,21,22)
InChIKeyNXPXPMLNTCKBQM-UHFFFAOYSA-N
MW682.55 g/mol
LogP8.59
Rot. Bonds10

About 5-(2-chloro-5-methoxyphenyl)-6-(4-fluorophenyl)-3,4-dihydro-1H-pyridin-2-one;4-(2-chloro-5-methoxyphenyl)-5-(4-fluorophenyl)-5-oxopentanoic acid

5-(2-chloro-5-methoxyphenyl)-6-(4-fluorophenyl)-3,4-dihydro-1H-pyridin-2-one;4-(2-chloro-5-methoxyphenyl)-5-(4-fluorophenyl)-5-oxopentanoic acid (PubChem CID 159914684) has the molecular formula C36H31Cl2F2NO6 and a molecular weight of 682.55 g/mol. Its IUPAC name is 5-(2-chloro-5-methoxyphenyl)-6-(4-fluorophenyl)-3,4-dihydro-1H-pyridin-2-one;4-(2-chloro-5-methoxyphenyl)-5-(4-fluorophenyl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(2-chloro-5-methoxyphenyl)-6-(4-fluorophenyl)-3,4-dihydro-1H-pyridin-2-one;4-(2-chloro-5-methoxyphenyl)-5-(4-fluorophenyl)-5-oxopentanoic acid
PubChem CID159914684
Molecular FormulaC36H31Cl2F2NO6
Molecular Weight682.55 g/mol
Exact Mass681.15
IUPAC Name5-(2-chloro-5-methoxyphenyl)-6-(4-fluorophenyl)-3,4-dihydro-1H-pyridin-2-one;4-(2-chloro-5-methoxyphenyl)-5-(4-fluorophenyl)-5-oxopentanoic acid
SMILESCOc1ccc(Cl)c(C(CCC(=O)O)C(=O)c2ccc(F)cc2)c1.COc1ccc(Cl)c(C2=C(c3ccc(F)cc3)NC(=O)CC2)c1
InChIInChI=1S/C18H15ClFNO2.C18H16ClFO4/c1-23-13-6-8-16(19)15(10-13)14-7-9-17(22)21-18(14)11-2-4-12(20)5-3-11;1-24-13-6-8-16(19)15(10-13)14(7-9-17(21)22)18(23)11-2-4-12(20)5-3-11/h2-6,8,10H,7,9H2,1H3,(H,21,22);2-6,8,10,14H,7,9H2,1H3,(H,21,22)
InChIKeyNXPXPMLNTCKBQM-UHFFFAOYSA-N
XLogP8.59
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.55
LogP ≤ 58.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-chloro-5-methoxyphenyl)-6-(4-fluorophenyl)-3,4-dihydro-1H-pyridin-2-one;4-(2-chloro-5-methoxyphenyl)-5-(4-fluorophenyl)-5-oxopentanoic acid?
The IUPAC name of 5-(2-chloro-5-methoxyphenyl)-6-(4-fluorophenyl)-3,4-dihydro-1H-pyridin-2-one;4-(2-chloro-5-methoxyphenyl)-5-(4-fluorophenyl)-5-oxopentanoic acid (CID 159914684) is 5-(2-chloro-5-methoxyphenyl)-6-(4-fluorophenyl)-3,4-dihydro-1H-pyridin-2-one;4-(2-chloro-5-methoxyphenyl)-5-(4-fluorophenyl)-5-oxopentanoic acid.
What is the SMILES notation for 5-(2-chloro-5-methoxyphenyl)-6-(4-fluorophenyl)-3,4-dihydro-1H-pyridin-2-one;4-(2-chloro-5-methoxyphenyl)-5-(4-fluorophenyl)-5-oxopentanoic acid?
The canonical SMILES for 5-(2-chloro-5-methoxyphenyl)-6-(4-fluorophenyl)-3,4-dihydro-1H-pyridin-2-one;4-(2-chloro-5-methoxyphenyl)-5-(4-fluorophenyl)-5-oxopentanoic acid is COc1ccc(Cl)c(C(CCC(=O)O)C(=O)c2ccc(F)cc2)c1.COc1ccc(Cl)c(C2=C(c3ccc(F)cc3)NC(=O)CC2)c1.
What is the InChIKey of 5-(2-chloro-5-methoxyphenyl)-6-(4-fluorophenyl)-3,4-dihydro-1H-pyridin-2-one;4-(2-chloro-5-methoxyphenyl)-5-(4-fluorophenyl)-5-oxopentanoic acid?
The InChIKey is NXPXPMLNTCKBQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFNO2.C18H16ClFO4/c1-23-13-6-8-16(19)15(10-13)14-7-9-17(22)21-18(14)11-2-4-12(20)5-3-11;1-24-13-6-8-16(19)15(10-13)14(7-9-17(21)22)18(23)11-2-4-12(20)5-3-11/h2-6,8,10H,7,9H2,1H3,(H,21,22);2-6,8,10,14H,7,9H2,1H3,(H,21,22).
What are the key properties of 5-(2-chloro-5-methoxyphenyl)-6-(4-fluorophenyl)-3,4-dihydro-1H-pyridin-2-one;4-(2-chloro-5-methoxyphenyl)-5-(4-fluorophenyl)-5-oxopentanoic acid?
5-(2-chloro-5-methoxyphenyl)-6-(4-fluorophenyl)-3,4-dihydro-1H-pyridin-2-one;4-(2-chloro-5-methoxyphenyl)-5-(4-fluorophenyl)-5-oxopentanoic acid has a molecular weight of 682.55 g/mol, XLogP of 8.59, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-5-methoxyphenyl)-6-(4-fluorophenyl)-3,4-dihydro-1H-pyridin-2-one;4-(2-chloro-5-methoxyphenyl)-5-(4-fluorophenyl)-5-oxopentanoic acid is sourced from PubChem (CID 159914684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).