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

C25H18ClNO2 — CID 4668889

IUPAC6-chloro-3-[3-(2-methylphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
SMILESCc1ccccc1C=CC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C25H18ClNO2/c1-16-7-5-6-8-17(16)11-14-22(28)24-23(18-9-3-2-4-10-18)20-15-19(26)12-13-21(20)27-25(24)29/h2-15H,1H3,(H,27,29)
InChIKeyZTTYPQIGACJDHI-UHFFFAOYSA-N
MW399.88 g/mol
LogP6.05
Rot. Bonds4

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

6-chloro-3-[3-(2-methylphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one (PubChem CID 4668889) has the molecular formula C25H18ClNO2 and a molecular weight of 399.88 g/mol. Its IUPAC name is 6-chloro-3-[3-(2-methylphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-3-[3-(2-methylphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
PubChem CID4668889
Molecular FormulaC25H18ClNO2
Molecular Weight399.88 g/mol
Exact Mass399.10
IUPAC Name6-chloro-3-[3-(2-methylphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
SMILESCc1ccccc1C=CC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C25H18ClNO2/c1-16-7-5-6-8-17(16)11-14-22(28)24-23(18-9-3-2-4-10-18)20-15-19(26)12-13-21(20)27-25(24)29/h2-15H,1H3,(H,27,29)
InChIKeyZTTYPQIGACJDHI-UHFFFAOYSA-N
XLogP6.05
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.88
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-3-[3-(2-methylphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one?
The IUPAC name of 6-chloro-3-[3-(2-methylphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one (CID 4668889) is 6-chloro-3-[3-(2-methylphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one.
What is the SMILES notation for 6-chloro-3-[3-(2-methylphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one?
The canonical SMILES for 6-chloro-3-[3-(2-methylphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one is Cc1ccccc1C=CC(=O)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O.
What is the InChIKey of 6-chloro-3-[3-(2-methylphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one?
The InChIKey is ZTTYPQIGACJDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClNO2/c1-16-7-5-6-8-17(16)11-14-22(28)24-23(18-9-3-2-4-10-18)20-15-19(26)12-13-21(20)27-25(24)29/h2-15H,1H3,(H,27,29).
What are the key properties of 6-chloro-3-[3-(2-methylphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one?
6-chloro-3-[3-(2-methylphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one has a molecular weight of 399.88 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[3-(2-methylphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 4668889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).