(E)-3-(2,3-dichlorophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide

C18H14Cl2N2O3 — CID 9146061

IUPAC(E)-3-(2,3-dichlorophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide
SMILESC[C@@H]1Oc2ccc(NC(=O)/C=C/c3cccc(Cl)c3Cl)cc2NC1=O
InChIInChI=1S/C18H14Cl2N2O3/c1-10-18(24)22-14-9-12(6-7-15(14)25-10)21-16(23)8-5-11-3-2-4-13(19)17(11)20/h2-10H,1H3,(H,21,23)(H,22,24)/b8-5+/t10-/m0/s1
InChIKeyWNPNKSVDHDJHPZ-YVFTVSHDSA-N
MW377.23 g/mol
LogP4.36
Rot. Bonds3

About (E)-3-(2,3-dichlorophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide

(E)-3-(2,3-dichlorophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide (PubChem CID 9146061) has the molecular formula C18H14Cl2N2O3 and a molecular weight of 377.23 g/mol. Its IUPAC name is (E)-3-(2,3-dichlorophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,3-dichlorophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide
PubChem CID9146061
Molecular FormulaC18H14Cl2N2O3
Molecular Weight377.23 g/mol
Exact Mass376.04
IUPAC Name(E)-3-(2,3-dichlorophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide
SMILESC[C@@H]1Oc2ccc(NC(=O)/C=C/c3cccc(Cl)c3Cl)cc2NC1=O
InChIInChI=1S/C18H14Cl2N2O3/c1-10-18(24)22-14-9-12(6-7-15(14)25-10)21-16(23)8-5-11-3-2-4-13(19)17(11)20/h2-10H,1H3,(H,21,23)(H,22,24)/b8-5+/t10-/m0/s1
InChIKeyWNPNKSVDHDJHPZ-YVFTVSHDSA-N
XLogP4.36
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-acetamidophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
CID 46520996
(E)-4-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]-4-oxobut-2-enoic acid
CID 60941117
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide
CID 9146133
(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide
CID 9147398
(E)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 9145486
(E)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 43014018
(E)-3-[5-(4-fluorophenyl)thiophen-2-yl]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
CID 46509280
(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)carbamic acid
CID 115170648
(E)-3-[5-(2-fluorophenyl)thiophen-2-yl]-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
CID 46552434
(E)-3-(1-benzyltriazol-4-yl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)prop-2-enamide
CID 42884917
1-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-phenylurea
CID 41291616
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]cyclopropanecarboxamide
CID 9146242

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dichlorophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide?
The IUPAC name of (E)-3-(2,3-dichlorophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide (CID 9146061) is (E)-3-(2,3-dichlorophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,3-dichlorophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,3-dichlorophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide is C[C@@H]1Oc2ccc(NC(=O)/C=C/c3cccc(Cl)c3Cl)cc2NC1=O.
What is the InChIKey of (E)-3-(2,3-dichlorophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide?
The InChIKey is WNPNKSVDHDJHPZ-YVFTVSHDSA-N. The full InChI is InChI=1S/C18H14Cl2N2O3/c1-10-18(24)22-14-9-12(6-7-15(14)25-10)21-16(23)8-5-11-3-2-4-13(19)17(11)20/h2-10H,1H3,(H,21,23)(H,22,24)/b8-5+/t10-/m0/s1.
What are the key properties of (E)-3-(2,3-dichlorophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide?
(E)-3-(2,3-dichlorophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide has a molecular weight of 377.23 g/mol, XLogP of 4.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dichlorophenyl)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]prop-2-enamide is sourced from PubChem (CID 9146061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).