(E)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide

C19H17ClN2O4 — CID 46401712

IUPAC(E)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide
SMILESCOc1ccc(C)cc1/C=C/C(=O)Nc1cc2c(cc1Cl)NC(=O)CO2
InChIInChI=1S/C19H17ClN2O4/c1-11-3-5-16(25-2)12(7-11)4-6-18(23)21-14-9-17-15(8-13(14)20)22-19(24)10-26-17/h3-9H,10H2,1-2H3,(H,21,23)(H,22,24)/b6-4+
InChIKeyLXLSWWPZPUHVAB-GQCTYLIASA-N
MW372.81 g/mol
LogP3.64
Rot. Bonds4

About (E)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide

(E)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide (PubChem CID 46401712) has the molecular formula C19H17ClN2O4 and a molecular weight of 372.81 g/mol. Its IUPAC name is (E)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide
PubChem CID46401712
Molecular FormulaC19H17ClN2O4
Molecular Weight372.81 g/mol
Exact Mass372.09
IUPAC Name(E)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide
SMILESCOc1ccc(C)cc1/C=C/C(=O)Nc1cc2c(cc1Cl)NC(=O)CO2
InChIInChI=1S/C19H17ClN2O4/c1-11-3-5-16(25-2)12(7-11)4-6-18(23)21-14-9-17-15(8-13(14)20)22-19(24)10-26-17/h3-9H,10H2,1-2H3,(H,21,23)(H,22,24)/b6-4+
InChIKeyLXLSWWPZPUHVAB-GQCTYLIASA-N
XLogP3.64
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-4-[(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)amino]-4-oxobut-2-enoic acid
CID 60941243
(E)-3-(2-methoxyphenyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
CID 51153506
(E)-N-(2-chloro-4-methylphenyl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 7926708
(E)-3-(2-chlorophenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 966348
methyl 3-(2-methoxy-5-methylphenyl)prop-2-enoate
CID 54032355
N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-4-(4-cyano-2-methoxyphenoxy)butanamide
CID 55760950
2-(4-chloro-2-methylphenoxy)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)propanamide
CID 43064268
methyl 3-[[(E)-3-(2-methoxy-5-methylphenyl)prop-2-enoyl]amino]-4-methylbenzoate
CID 7669545
(E)-3-(2-chloro-3-methoxyphenyl)-N-(2-chloro-4-methylphenyl)prop-2-enamide
CID 45051343
(E)-N-(2,4-dibromophenyl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 16562719
(E)-N-(3,4-dimethoxyphenyl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 7668851
4-[3-(2-methoxy-5-methylphenyl)prop-2-enoyl]piperazine-2,6-dione
CID 77111424

Frequently Asked Questions

What is the IUPAC name of (E)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide (CID 46401712) is (E)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide is COc1ccc(C)cc1/C=C/C(=O)Nc1cc2c(cc1Cl)NC(=O)CO2.
What is the InChIKey of (E)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide?
The InChIKey is LXLSWWPZPUHVAB-GQCTYLIASA-N. The full InChI is InChI=1S/C19H17ClN2O4/c1-11-3-5-16(25-2)12(7-11)4-6-18(23)21-14-9-17-15(8-13(14)20)22-19(24)10-26-17/h3-9H,10H2,1-2H3,(H,21,23)(H,22,24)/b6-4+.
What are the key properties of (E)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide?
(E)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide has a molecular weight of 372.81 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-3-(2-methoxy-5-methylphenyl)prop-2-enamide is sourced from PubChem (CID 46401712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).