(E)-3-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-7-yl]-N-hydroxyprop-2-enamide

C18H14ClN3O3 — CID 177379683

IUPAC(E)-3-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-7-yl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc2c(=O)n(Cc3ccc(Cl)cc3)cnc2c1)NO
InChIInChI=1S/C18H14ClN3O3/c19-14-5-1-13(2-6-14)10-22-11-20-16-9-12(4-8-17(23)21-25)3-7-15(16)18(22)24/h1-9,11,25H,10H2,(H,21,23)/b8-4+
InChIKeyHKIZKQPQHQQCNF-XBXARRHUSA-N
MW355.78 g/mol
LogP2.62
Rot. Bonds4

About (E)-3-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-7-yl]-N-hydroxyprop-2-enamide

(E)-3-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-7-yl]-N-hydroxyprop-2-enamide (PubChem CID 177379683) has the molecular formula C18H14ClN3O3 and a molecular weight of 355.78 g/mol. Its IUPAC name is (E)-3-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-7-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-7-yl]-N-hydroxyprop-2-enamide
PubChem CID177379683
Molecular FormulaC18H14ClN3O3
Molecular Weight355.78 g/mol
Exact Mass355.07
IUPAC Name(E)-3-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-7-yl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc2c(=O)n(Cc3ccc(Cl)cc3)cnc2c1)NO
InChIInChI=1S/C18H14ClN3O3/c19-14-5-1-13(2-6-14)10-22-11-20-16-9-12(4-8-17(23)21-25)3-7-15(16)18(22)24/h1-9,11,25H,10H2,(H,21,23)/b8-4+
InChIKeyHKIZKQPQHQQCNF-XBXARRHUSA-N
XLogP2.62
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.78
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-7-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-7-yl]-N-hydroxyprop-2-enamide (CID 177379683) is (E)-3-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-7-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-7-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-7-yl]-N-hydroxyprop-2-enamide is O=C(/C=C/c1ccc2c(=O)n(Cc3ccc(Cl)cc3)cnc2c1)NO.
What is the InChIKey of (E)-3-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-7-yl]-N-hydroxyprop-2-enamide?
The InChIKey is HKIZKQPQHQQCNF-XBXARRHUSA-N. The full InChI is InChI=1S/C18H14ClN3O3/c19-14-5-1-13(2-6-14)10-22-11-20-16-9-12(4-8-17(23)21-25)3-7-15(16)18(22)24/h1-9,11,25H,10H2,(H,21,23)/b8-4+.
What are the key properties of (E)-3-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-7-yl]-N-hydroxyprop-2-enamide?
(E)-3-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-7-yl]-N-hydroxyprop-2-enamide has a molecular weight of 355.78 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-7-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 177379683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).