6-chloro-3-[3-(2-chloroquinolin-3-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one

C27H16Cl2N2O2 — CID 3272201

IUPAC6-chloro-3-[3-(2-chloroquinolin-3-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
SMILESO=C(C=Cc1cc2ccccc2nc1Cl)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C27H16Cl2N2O2/c28-19-11-12-22-20(15-19)24(16-6-2-1-3-7-16)25(27(33)31-22)23(32)13-10-18-14-17-8-4-5-9-21(17)30-26(18)29/h1-15H,(H,31,33)
InChIKeyFLOQRQACBFZCSC-UHFFFAOYSA-N
MW471.34 g/mol
LogP6.95
Rot. Bonds4

About 6-chloro-3-[3-(2-chloroquinolin-3-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one

6-chloro-3-[3-(2-chloroquinolin-3-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one (PubChem CID 3272201) has the molecular formula C27H16Cl2N2O2 and a molecular weight of 471.34 g/mol. Its IUPAC name is 6-chloro-3-[3-(2-chloroquinolin-3-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-3-[3-(2-chloroquinolin-3-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
PubChem CID3272201
Molecular FormulaC27H16Cl2N2O2
Molecular Weight471.34 g/mol
Exact Mass470.06
IUPAC Name6-chloro-3-[3-(2-chloroquinolin-3-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
SMILESO=C(C=Cc1cc2ccccc2nc1Cl)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C27H16Cl2N2O2/c28-19-11-12-22-20(15-19)24(16-6-2-1-3-7-16)25(27(33)31-22)23(32)13-10-18-14-17-8-4-5-9-21(17)30-26(18)29/h1-15H,(H,31,33)
InChIKeyFLOQRQACBFZCSC-UHFFFAOYSA-N
XLogP6.95
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.34
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[3-(2-chloroquinolin-3-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one?
The IUPAC name of 6-chloro-3-[3-(2-chloroquinolin-3-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one (CID 3272201) is 6-chloro-3-[3-(2-chloroquinolin-3-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one.
What is the SMILES notation for 6-chloro-3-[3-(2-chloroquinolin-3-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one?
The canonical SMILES for 6-chloro-3-[3-(2-chloroquinolin-3-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one is O=C(C=Cc1cc2ccccc2nc1Cl)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O.
What is the InChIKey of 6-chloro-3-[3-(2-chloroquinolin-3-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one?
The InChIKey is FLOQRQACBFZCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16Cl2N2O2/c28-19-11-12-22-20(15-19)24(16-6-2-1-3-7-16)25(27(33)31-22)23(32)13-10-18-14-17-8-4-5-9-21(17)30-26(18)29/h1-15H,(H,31,33).
What are the key properties of 6-chloro-3-[3-(2-chloroquinolin-3-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one?
6-chloro-3-[3-(2-chloroquinolin-3-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one has a molecular weight of 471.34 g/mol, XLogP of 6.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[3-(2-chloroquinolin-3-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 3272201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).