6-chloro-2-[(1Z,3Z)-1-chloro-3-methyl-4-phenylbuta-1,3-dienyl]-3H-quinazolin-4-one

C19H14Cl2N2O — CID 136730776

IUPAC6-chloro-2-[(1Z,3Z)-1-chloro-3-methyl-4-phenylbuta-1,3-dienyl]-3H-quinazolin-4-one
SMILESCC(=C/c1ccccc1)/C=C(\Cl)c1nc2ccc(Cl)cc2c(=O)[nH]1
InChIInChI=1S/C19H14Cl2N2O/c1-12(9-13-5-3-2-4-6-13)10-16(21)18-22-17-8-7-14(20)11-15(17)19(24)23-18/h2-11H,1H3,(H,22,23,24)/b12-9-,16-10-
InChIKeyCYEQJSAILISKQR-MNXDUIDKSA-N
MW357.24 g/mol
LogP5.26
Rot. Bonds3

About 6-chloro-2-[(1Z,3Z)-1-chloro-3-methyl-4-phenylbuta-1,3-dienyl]-3H-quinazolin-4-one

6-chloro-2-[(1Z,3Z)-1-chloro-3-methyl-4-phenylbuta-1,3-dienyl]-3H-quinazolin-4-one (PubChem CID 136730776) has the molecular formula C19H14Cl2N2O and a molecular weight of 357.24 g/mol. Its IUPAC name is 6-chloro-2-[(1Z,3Z)-1-chloro-3-methyl-4-phenylbuta-1,3-dienyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name6-chloro-2-[(1Z,3Z)-1-chloro-3-methyl-4-phenylbuta-1,3-dienyl]-3H-quinazolin-4-one
PubChem CID136730776
Molecular FormulaC19H14Cl2N2O
Molecular Weight357.24 g/mol
Exact Mass356.05
IUPAC Name6-chloro-2-[(1Z,3Z)-1-chloro-3-methyl-4-phenylbuta-1,3-dienyl]-3H-quinazolin-4-one
SMILESCC(=C/c1ccccc1)/C=C(\Cl)c1nc2ccc(Cl)cc2c(=O)[nH]1
InChIInChI=1S/C19H14Cl2N2O/c1-12(9-13-5-3-2-4-6-13)10-16(21)18-22-17-8-7-14(20)11-15(17)19(24)23-18/h2-11H,1H3,(H,22,23,24)/b12-9-,16-10-
InChIKeyCYEQJSAILISKQR-MNXDUIDKSA-N
XLogP5.26
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.24
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[(1Z,3Z)-1-chloro-3-methyl-4-phenylbuta-1,3-dienyl]-3H-quinazolin-4-one?
The IUPAC name of 6-chloro-2-[(1Z,3Z)-1-chloro-3-methyl-4-phenylbuta-1,3-dienyl]-3H-quinazolin-4-one (CID 136730776) is 6-chloro-2-[(1Z,3Z)-1-chloro-3-methyl-4-phenylbuta-1,3-dienyl]-3H-quinazolin-4-one.
What is the SMILES notation for 6-chloro-2-[(1Z,3Z)-1-chloro-3-methyl-4-phenylbuta-1,3-dienyl]-3H-quinazolin-4-one?
The canonical SMILES for 6-chloro-2-[(1Z,3Z)-1-chloro-3-methyl-4-phenylbuta-1,3-dienyl]-3H-quinazolin-4-one is CC(=C/c1ccccc1)/C=C(\Cl)c1nc2ccc(Cl)cc2c(=O)[nH]1.
What is the InChIKey of 6-chloro-2-[(1Z,3Z)-1-chloro-3-methyl-4-phenylbuta-1,3-dienyl]-3H-quinazolin-4-one?
The InChIKey is CYEQJSAILISKQR-MNXDUIDKSA-N. The full InChI is InChI=1S/C19H14Cl2N2O/c1-12(9-13-5-3-2-4-6-13)10-16(21)18-22-17-8-7-14(20)11-15(17)19(24)23-18/h2-11H,1H3,(H,22,23,24)/b12-9-,16-10-.
What are the key properties of 6-chloro-2-[(1Z,3Z)-1-chloro-3-methyl-4-phenylbuta-1,3-dienyl]-3H-quinazolin-4-one?
6-chloro-2-[(1Z,3Z)-1-chloro-3-methyl-4-phenylbuta-1,3-dienyl]-3H-quinazolin-4-one has a molecular weight of 357.24 g/mol, XLogP of 5.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[(1Z,3Z)-1-chloro-3-methyl-4-phenylbuta-1,3-dienyl]-3H-quinazolin-4-one is sourced from PubChem (CID 136730776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).