6-chloro-3-[(E)-3-(5-chloro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one

C23H14Cl2N2O2 — CID 134247975

IUPAC6-chloro-3-[(E)-3-(5-chloro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
SMILESO=C(/C=C/c1cncc(Cl)c1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C23H14Cl2N2O2/c24-16-7-8-19-18(11-16)21(15-4-2-1-3-5-15)22(23(29)27-19)20(28)9-6-14-10-17(25)13-26-12-14/h1-13H,(H,27,29)/b9-6+
InChIKeyTUCSCKIGTGJKMQ-RMKNXTFCSA-N
MW421.28 g/mol
LogP5.79
Rot. Bonds4

About 6-chloro-3-[(E)-3-(5-chloro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one

6-chloro-3-[(E)-3-(5-chloro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one (PubChem CID 134247975) has the molecular formula C23H14Cl2N2O2 and a molecular weight of 421.28 g/mol. Its IUPAC name is 6-chloro-3-[(E)-3-(5-chloro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-3-[(E)-3-(5-chloro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
PubChem CID134247975
Molecular FormulaC23H14Cl2N2O2
Molecular Weight421.28 g/mol
Exact Mass420.04
IUPAC Name6-chloro-3-[(E)-3-(5-chloro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
SMILESO=C(/C=C/c1cncc(Cl)c1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C23H14Cl2N2O2/c24-16-7-8-19-18(11-16)21(15-4-2-1-3-5-15)22(23(29)27-19)20(28)9-6-14-10-17(25)13-26-12-14/h1-13H,(H,27,29)/b9-6+
InChIKeyTUCSCKIGTGJKMQ-RMKNXTFCSA-N
XLogP5.79
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.28
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-[3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 138107763
6-chloro-4-(5-fluoro-3-pyridinyl)-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one
CID 134253208
6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-(4-methylphenyl)-1H-quinolin-2-one
CID 134253192
6-chloro-4-phenyl-3-(3-pyrazin-2-ylprop-2-enoyl)-1H-quinolin-2-one
CID 140843187
6-chloro-4-phenyl-3-(3-pyridin-2-ylprop-2-enoyl)-1H-quinolin-2-one
CID 3131553
6-chloro-3-[3-(2-chlorophenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 2879879
6-chloro-3-[3-(4-methoxyphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 3123581
3-[3-(1H-benzimidazol-2-yl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one
CID 3259138
6-chloro-3-[3-(3-nitrophenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 3091000
6-chloro-3-[3-(2-methylphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 4668889
4-(5-bromo-3-pyridinyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one
CID 134247887
6-chloro-3-[3-(2-chloroquinolin-3-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 3272201

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(E)-3-(5-chloro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one?
The IUPAC name of 6-chloro-3-[(E)-3-(5-chloro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one (CID 134247975) is 6-chloro-3-[(E)-3-(5-chloro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one.
What is the SMILES notation for 6-chloro-3-[(E)-3-(5-chloro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one?
The canonical SMILES for 6-chloro-3-[(E)-3-(5-chloro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one is O=C(/C=C/c1cncc(Cl)c1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O.
What is the InChIKey of 6-chloro-3-[(E)-3-(5-chloro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one?
The InChIKey is TUCSCKIGTGJKMQ-RMKNXTFCSA-N. The full InChI is InChI=1S/C23H14Cl2N2O2/c24-16-7-8-19-18(11-16)21(15-4-2-1-3-5-15)22(23(29)27-19)20(28)9-6-14-10-17(25)13-26-12-14/h1-13H,(H,27,29)/b9-6+.
What are the key properties of 6-chloro-3-[(E)-3-(5-chloro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one?
6-chloro-3-[(E)-3-(5-chloro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one has a molecular weight of 421.28 g/mol, XLogP of 5.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(E)-3-(5-chloro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 134247975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).