6-(5-chloro-4-oxocyclohexa-1,5-dien-1-yl)-7-phenyl-1H-1,8-naphthyridin-4-one

C20H13ClN2O2 — CID 160918022

IUPAC6-(5-chloro-4-oxocyclohexa-1,5-dien-1-yl)-7-phenyl-1H-1,8-naphthyridin-4-one
SMILESO=C1CC=C(c2cc3c(=O)cc[nH]c3nc2-c2ccccc2)C=C1Cl
InChIInChI=1S/C20H13ClN2O2/c21-16-10-13(6-7-18(16)25)14-11-15-17(24)8-9-22-20(15)23-19(14)12-4-2-1-3-5-12/h1-6,8-11H,7H2,(H,22,23,24)
InChIKeySRQWOJMUNOXXOF-UHFFFAOYSA-N
MW348.79 g/mol
LogP4.07
Rot. Bonds2

About 6-(5-chloro-4-oxocyclohexa-1,5-dien-1-yl)-7-phenyl-1H-1,8-naphthyridin-4-one

6-(5-chloro-4-oxocyclohexa-1,5-dien-1-yl)-7-phenyl-1H-1,8-naphthyridin-4-one (PubChem CID 160918022) has the molecular formula C20H13ClN2O2 and a molecular weight of 348.79 g/mol. Its IUPAC name is 6-(5-chloro-4-oxocyclohexa-1,5-dien-1-yl)-7-phenyl-1H-1,8-naphthyridin-4-one.

Molecular Properties

Compound Name6-(5-chloro-4-oxocyclohexa-1,5-dien-1-yl)-7-phenyl-1H-1,8-naphthyridin-4-one
PubChem CID160918022
Molecular FormulaC20H13ClN2O2
Molecular Weight348.79 g/mol
Exact Mass348.07
IUPAC Name6-(5-chloro-4-oxocyclohexa-1,5-dien-1-yl)-7-phenyl-1H-1,8-naphthyridin-4-one
SMILESO=C1CC=C(c2cc3c(=O)cc[nH]c3nc2-c2ccccc2)C=C1Cl
InChIInChI=1S/C20H13ClN2O2/c21-16-10-13(6-7-18(16)25)14-11-15-17(24)8-9-22-20(15)23-19(14)12-4-2-1-3-5-12/h1-6,8-11H,7H2,(H,22,23,24)
InChIKeySRQWOJMUNOXXOF-UHFFFAOYSA-N
XLogP4.07
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-4-oxocyclohexa-1,5-dien-1-yl)-7-phenyl-1H-1,8-naphthyridin-4-one?
The IUPAC name of 6-(5-chloro-4-oxocyclohexa-1,5-dien-1-yl)-7-phenyl-1H-1,8-naphthyridin-4-one (CID 160918022) is 6-(5-chloro-4-oxocyclohexa-1,5-dien-1-yl)-7-phenyl-1H-1,8-naphthyridin-4-one.
What is the SMILES notation for 6-(5-chloro-4-oxocyclohexa-1,5-dien-1-yl)-7-phenyl-1H-1,8-naphthyridin-4-one?
The canonical SMILES for 6-(5-chloro-4-oxocyclohexa-1,5-dien-1-yl)-7-phenyl-1H-1,8-naphthyridin-4-one is O=C1CC=C(c2cc3c(=O)cc[nH]c3nc2-c2ccccc2)C=C1Cl.
What is the InChIKey of 6-(5-chloro-4-oxocyclohexa-1,5-dien-1-yl)-7-phenyl-1H-1,8-naphthyridin-4-one?
The InChIKey is SRQWOJMUNOXXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN2O2/c21-16-10-13(6-7-18(16)25)14-11-15-17(24)8-9-22-20(15)23-19(14)12-4-2-1-3-5-12/h1-6,8-11H,7H2,(H,22,23,24).
What are the key properties of 6-(5-chloro-4-oxocyclohexa-1,5-dien-1-yl)-7-phenyl-1H-1,8-naphthyridin-4-one?
6-(5-chloro-4-oxocyclohexa-1,5-dien-1-yl)-7-phenyl-1H-1,8-naphthyridin-4-one has a molecular weight of 348.79 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-4-oxocyclohexa-1,5-dien-1-yl)-7-phenyl-1H-1,8-naphthyridin-4-one is sourced from PubChem (CID 160918022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).