(E)-3-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]-N-hydroxyprop-2-enamide

C18H15ClN2O4 — CID 170647918

IUPAC(E)-3-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)CO2)NO
InChIInChI=1S/C18H15ClN2O4/c19-14-5-1-13(2-6-14)10-21-15-9-12(4-8-17(22)20-24)3-7-16(15)25-11-18(21)23/h1-9,24H,10-11H2,(H,20,22)/b8-4+
InChIKeyDXDUUGIUPIXUNR-XBXARRHUSA-N
MW358.78 g/mol
LogP2.78
Rot. Bonds4

About (E)-3-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]-N-hydroxyprop-2-enamide

(E)-3-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]-N-hydroxyprop-2-enamide (PubChem CID 170647918) has the molecular formula C18H15ClN2O4 and a molecular weight of 358.78 g/mol. Its IUPAC name is (E)-3-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]-N-hydroxyprop-2-enamide
PubChem CID170647918
Molecular FormulaC18H15ClN2O4
Molecular Weight358.78 g/mol
Exact Mass358.07
IUPAC Name(E)-3-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]-N-hydroxyprop-2-enamide
SMILESO=C(/C=C/c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)CO2)NO
InChIInChI=1S/C18H15ClN2O4/c19-14-5-1-13(2-6-14)10-21-15-9-12(4-8-17(22)20-24)3-7-16(15)25-11-18(21)23/h1-9,24H,10-11H2,(H,20,22)/b8-4+
InChIKeyDXDUUGIUPIXUNR-XBXARRHUSA-N
XLogP2.78
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.78
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

(E)-3-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]-N-hydroxyprop-2-enamide
CID 170647931
N-[2-(4-chlorophenyl)ethyl]-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023913
4-[(4-chlorophenyl)methyl]-6-[6-(4-chlorophenyl)-4-phenyl-2-pyridinyl]-1,4-benzoxazin-3-one
CID 44724578
2-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)acetyl chloride
CID 6494233
(E)-3-[1-[(4-chlorophenyl)methyl]indazol-5-yl]-N-hydroxyprop-2-enamide
CID 170647940
(E)-3-[3-[(4-chlorophenyl)methyl]-4-oxoquinazolin-7-yl]-N-hydroxyprop-2-enamide
CID 177379683
(E)-3-[4-[[(3Z)-5-chloro-3-methoxyimino-2-oxoindol-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 142732110
6-bromo-4-[(6-chloro-3-pyridinyl)methyl]-1,4-benzoxazin-3-one
CID 43153006
N-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-7-yl]-2-phenylacetamide
CID 6488709
methyl 4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxylate
CID 126645833
3-[(4-chlorophenyl)methyl]-1,3-oxazolidine-2,4-dione
CID 141225509
3-(1,3-benzodioxol-5-yl)-N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]prop-2-enamide
CID 74640560

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]-N-hydroxyprop-2-enamide (CID 170647918) is (E)-3-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]-N-hydroxyprop-2-enamide is O=C(/C=C/c1ccc2c(c1)N(Cc1ccc(Cl)cc1)C(=O)CO2)NO.
What is the InChIKey of (E)-3-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]-N-hydroxyprop-2-enamide?
The InChIKey is DXDUUGIUPIXUNR-XBXARRHUSA-N. The full InChI is InChI=1S/C18H15ClN2O4/c19-14-5-1-13(2-6-14)10-21-15-9-12(4-8-17(22)20-24)3-7-16(15)25-11-18(21)23/h1-9,24H,10-11H2,(H,20,22)/b8-4+.
What are the key properties of (E)-3-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]-N-hydroxyprop-2-enamide?
(E)-3-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]-N-hydroxyprop-2-enamide has a molecular weight of 358.78 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(4-chlorophenyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 170647918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).