2-(5-chloro-5-methoxy-2-phenylcyclohexa-1,3-dien-1-yl)-2H-quinolin-3-one

C22H18ClNO2 — CID 68999117

IUPAC2-(5-chloro-5-methoxy-2-phenylcyclohexa-1,3-dien-1-yl)-2H-quinolin-3-one
SMILESCOC1(Cl)C=CC(c2ccccc2)=C(C2N=c3ccccc3=CC2=O)C1
InChIInChI=1S/C22H18ClNO2/c1-26-22(23)12-11-17(15-7-3-2-4-8-15)18(14-22)21-20(25)13-16-9-5-6-10-19(16)24-21/h2-13,21H,14H2,1H3
InChIKeyLFEYNHJRRJYOSA-UHFFFAOYSA-N
MW363.84 g/mol
LogP3.03
Rot. Bonds3

About 2-(5-chloro-5-methoxy-2-phenylcyclohexa-1,3-dien-1-yl)-2H-quinolin-3-one

2-(5-chloro-5-methoxy-2-phenylcyclohexa-1,3-dien-1-yl)-2H-quinolin-3-one (PubChem CID 68999117) has the molecular formula C22H18ClNO2 and a molecular weight of 363.84 g/mol. Its IUPAC name is 2-(5-chloro-5-methoxy-2-phenylcyclohexa-1,3-dien-1-yl)-2H-quinolin-3-one.

Molecular Properties

Compound Name2-(5-chloro-5-methoxy-2-phenylcyclohexa-1,3-dien-1-yl)-2H-quinolin-3-one
PubChem CID68999117
Molecular FormulaC22H18ClNO2
Molecular Weight363.84 g/mol
Exact Mass363.10
IUPAC Name2-(5-chloro-5-methoxy-2-phenylcyclohexa-1,3-dien-1-yl)-2H-quinolin-3-one
SMILESCOC1(Cl)C=CC(c2ccccc2)=C(C2N=c3ccccc3=CC2=O)C1
InChIInChI=1S/C22H18ClNO2/c1-26-22(23)12-11-17(15-7-3-2-4-8-15)18(14-22)21-20(25)13-16-9-5-6-10-19(16)24-21/h2-13,21H,14H2,1H3
InChIKeyLFEYNHJRRJYOSA-UHFFFAOYSA-N
XLogP3.03
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.84
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-5-methoxy-2-phenylcyclohexa-1,3-dien-1-yl)-2H-quinolin-3-one?
The IUPAC name of 2-(5-chloro-5-methoxy-2-phenylcyclohexa-1,3-dien-1-yl)-2H-quinolin-3-one (CID 68999117) is 2-(5-chloro-5-methoxy-2-phenylcyclohexa-1,3-dien-1-yl)-2H-quinolin-3-one.
What is the SMILES notation for 2-(5-chloro-5-methoxy-2-phenylcyclohexa-1,3-dien-1-yl)-2H-quinolin-3-one?
The canonical SMILES for 2-(5-chloro-5-methoxy-2-phenylcyclohexa-1,3-dien-1-yl)-2H-quinolin-3-one is COC1(Cl)C=CC(c2ccccc2)=C(C2N=c3ccccc3=CC2=O)C1.
What is the InChIKey of 2-(5-chloro-5-methoxy-2-phenylcyclohexa-1,3-dien-1-yl)-2H-quinolin-3-one?
The InChIKey is LFEYNHJRRJYOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO2/c1-26-22(23)12-11-17(15-7-3-2-4-8-15)18(14-22)21-20(25)13-16-9-5-6-10-19(16)24-21/h2-13,21H,14H2,1H3.
What are the key properties of 2-(5-chloro-5-methoxy-2-phenylcyclohexa-1,3-dien-1-yl)-2H-quinolin-3-one?
2-(5-chloro-5-methoxy-2-phenylcyclohexa-1,3-dien-1-yl)-2H-quinolin-3-one has a molecular weight of 363.84 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-5-methoxy-2-phenylcyclohexa-1,3-dien-1-yl)-2H-quinolin-3-one is sourced from PubChem (CID 68999117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).