6-chloro-4-(4-methoxyphenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one

C24H17ClN2O3 — CID 134247925

IUPAC6-chloro-4-(4-methoxyphenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one
SMILESCOc1ccc(-c2c(C(=O)/C=C/c3ccccn3)c(=O)[nH]c3ccc(Cl)cc23)cc1
InChIInChI=1S/C24H17ClN2O3/c1-30-18-9-5-15(6-10-18)22-19-14-16(25)7-11-20(19)27-24(29)23(22)21(28)12-8-17-4-2-3-13-26-17/h2-14H,1H3,(H,27,29)/b12-8+
InChIKeyXUHWXNKKVDDCEM-XYOKQWHBSA-N
MW416.86 g/mol
LogP5.15
Rot. Bonds5

About 6-chloro-4-(4-methoxyphenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one

6-chloro-4-(4-methoxyphenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one (PubChem CID 134247925) has the molecular formula C24H17ClN2O3 and a molecular weight of 416.86 g/mol. Its IUPAC name is 6-chloro-4-(4-methoxyphenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-4-(4-methoxyphenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one
PubChem CID134247925
Molecular FormulaC24H17ClN2O3
Molecular Weight416.86 g/mol
Exact Mass416.09
IUPAC Name6-chloro-4-(4-methoxyphenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one
SMILESCOc1ccc(-c2c(C(=O)/C=C/c3ccccn3)c(=O)[nH]c3ccc(Cl)cc23)cc1
InChIInChI=1S/C24H17ClN2O3/c1-30-18-9-5-15(6-10-18)22-19-14-16(25)7-11-20(19)27-24(29)23(22)21(28)12-8-17-4-2-3-13-26-17/h2-14H,1H3,(H,27,29)/b12-8+
InChIKeyXUHWXNKKVDDCEM-XYOKQWHBSA-N
XLogP5.15
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.86
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(4-methoxyphenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one?
The IUPAC name of 6-chloro-4-(4-methoxyphenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one (CID 134247925) is 6-chloro-4-(4-methoxyphenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one.
What is the SMILES notation for 6-chloro-4-(4-methoxyphenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one?
The canonical SMILES for 6-chloro-4-(4-methoxyphenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one is COc1ccc(-c2c(C(=O)/C=C/c3ccccn3)c(=O)[nH]c3ccc(Cl)cc23)cc1.
What is the InChIKey of 6-chloro-4-(4-methoxyphenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one?
The InChIKey is XUHWXNKKVDDCEM-XYOKQWHBSA-N. The full InChI is InChI=1S/C24H17ClN2O3/c1-30-18-9-5-15(6-10-18)22-19-14-16(25)7-11-20(19)27-24(29)23(22)21(28)12-8-17-4-2-3-13-26-17/h2-14H,1H3,(H,27,29)/b12-8+.
What are the key properties of 6-chloro-4-(4-methoxyphenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one?
6-chloro-4-(4-methoxyphenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one has a molecular weight of 416.86 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(4-methoxyphenyl)-3-[(E)-3-pyridin-2-ylprop-2-enoyl]-1H-quinolin-2-one is sourced from PubChem (CID 134247925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).