N-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide

C17H14Cl2N2O4 — CID 171682700

IUPACN-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
SMILESO=C1COc2ccc(C(=O)NC(CO)c3cc(Cl)cc(Cl)c3)cc2N1
InChIInChI=1S/C17H14Cl2N2O4/c18-11-3-10(4-12(19)6-11)14(7-22)21-17(24)9-1-2-15-13(5-9)20-16(23)8-25-15/h1-6,14,22H,7-8H2,(H,20,23)(H,21,24)
InChIKeyMEMNGUDJPCENHS-UHFFFAOYSA-N
MW381.22 g/mol
LogP2.79
Rot. Bonds4

About N-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide

N-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide (PubChem CID 171682700) has the molecular formula C17H14Cl2N2O4 and a molecular weight of 381.22 g/mol. Its IUPAC name is N-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
PubChem CID171682700
Molecular FormulaC17H14Cl2N2O4
Molecular Weight381.22 g/mol
Exact Mass380.03
IUPAC NameN-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
SMILESO=C1COc2ccc(C(=O)NC(CO)c3cc(Cl)cc(Cl)c3)cc2N1
InChIInChI=1S/C17H14Cl2N2O4/c18-11-3-10(4-12(19)6-11)14(7-22)21-17(24)9-1-2-15-13(5-9)20-16(23)8-25-15/h1-6,14,22H,7-8H2,(H,20,23)(H,21,24)
InChIKeyMEMNGUDJPCENHS-UHFFFAOYSA-N
XLogP2.79
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.22
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1R)-2-hydroxy-1-[4-(trifluoromethyl)phenyl]ethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 97077817
N-(1-hydroxy-3-methylbutan-2-yl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 79252140
ethyl 3-[(3-oxo-4H-1,4-benzoxazine-6-carbonyl)amino]-3-phenylpropanoate
CID 48587688
3-oxo-N-[(1S)-1-phenylethyl]-4H-1,4-benzoxazine-6-carboxamide
CID 59802754
6-[(3,5-dichlorophenyl)-hydroxymethyl]-4H-1,4-benzoxazin-3-one
CID 61082606
N-(2-amino-1-cyclopropylethyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 119612892
N-(1-hydroxypropan-2-yl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 43418628
N-(5-hydroxy-4-methylpentyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 103861469
6-(2,2-dichloroacetyl)-4H-1,4-benzoxazin-3-one
CID 116827168
N-(1-hydroxybutan-2-yl)-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 43418065
3-oxo-N-phenyl-4H-1,4-benzoxazine-6-carboxamide
CID 17429970
N-[(2-chlorophenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 53023814

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide (CID 171682700) is N-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide is O=C1COc2ccc(C(=O)NC(CO)c3cc(Cl)cc(Cl)c3)cc2N1.
What is the InChIKey of N-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
The InChIKey is MEMNGUDJPCENHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O4/c18-11-3-10(4-12(19)6-11)14(7-22)21-17(24)9-1-2-15-13(5-9)20-16(23)8-25-15/h1-6,14,22H,7-8H2,(H,20,23)(H,21,24).
What are the key properties of N-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide?
N-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide has a molecular weight of 381.22 g/mol, XLogP of 2.79, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-dichlorophenyl)-2-hydroxyethyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 171682700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).