2-(2-bromo-4-chlorophenoxy)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide

C18H16BrClN2O4 — CID 46643155

IUPAC2-(2-bromo-4-chlorophenoxy)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
SMILESCC(Oc1ccc(Cl)cc1Br)C(=O)Nc1ccc2c(c1)NC(=O)C(C)O2
InChIInChI=1S/C18H16BrClN2O4/c1-9(25-15-5-3-11(20)7-13(15)19)17(23)21-12-4-6-16-14(8-12)22-18(24)10(2)26-16/h3-10H,1-2H3,(H,21,23)(H,22,24)
InChIKeyCOWOGHXTEGSKAF-UHFFFAOYSA-N
MW439.69 g/mol
LogP4.23
Rot. Bonds4

About 2-(2-bromo-4-chlorophenoxy)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide

2-(2-bromo-4-chlorophenoxy)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide (PubChem CID 46643155) has the molecular formula C18H16BrClN2O4 and a molecular weight of 439.69 g/mol. Its IUPAC name is 2-(2-bromo-4-chlorophenoxy)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide.

Molecular Properties

Compound Name2-(2-bromo-4-chlorophenoxy)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
PubChem CID46643155
Molecular FormulaC18H16BrClN2O4
Molecular Weight439.69 g/mol
Exact Mass438.00
IUPAC Name2-(2-bromo-4-chlorophenoxy)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
SMILESCC(Oc1ccc(Cl)cc1Br)C(=O)Nc1ccc2c(c1)NC(=O)C(C)O2
InChIInChI=1S/C18H16BrClN2O4/c1-9(25-15-5-3-11(20)7-13(15)19)17(23)21-12-4-6-16-14(8-12)22-18(24)10(2)26-16/h3-10H,1-2H3,(H,21,23)(H,22,24)
InChIKeyCOWOGHXTEGSKAF-UHFFFAOYSA-N
XLogP4.23
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.69
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2-(3-methylphenoxy)propanamide
CID 18093093
(2S)-2-(4-chlorophenyl)-3-methyl-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]butanamide
CID 9145300
2-(2-bromo-4-chlorophenoxy)-N-(3,4-dimethylphenyl)propanamide
CID 4981315
(2R)-2-(2-bromo-4-chlorophenoxy)-N-(3,4-dimethoxyphenyl)propanamide
CID 8728140
N-(4-aminophenyl)-2-(2-bromo-4-chlorophenoxy)propanamide
CID 43080396
2-(5-chloro-2-methoxyphenyl)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide
CID 9147824
2-(2,4-dichlorophenoxy)-N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetamide
CID 9145011
3-bromo-4-methoxy-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]benzamide
CID 9147464
2-(2-bromo-4-chlorophenoxy)-N-naphthalen-2-ylpropanamide
CID 17231996
N-(5-chloro-2-methylphenyl)-2-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanamide
CID 46667088
2-(2-bromo-4-chlorophenoxy)-N-[4-(propanoylamino)phenyl]propanamide
CID 17204918
2-(2-bromo-4-chlorophenoxy)-N-(3-fluorophenyl)propanamide
CID 54788434

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-chlorophenoxy)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide?
The IUPAC name of 2-(2-bromo-4-chlorophenoxy)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide (CID 46643155) is 2-(2-bromo-4-chlorophenoxy)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide.
What is the SMILES notation for 2-(2-bromo-4-chlorophenoxy)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide?
The canonical SMILES for 2-(2-bromo-4-chlorophenoxy)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide is CC(Oc1ccc(Cl)cc1Br)C(=O)Nc1ccc2c(c1)NC(=O)C(C)O2.
What is the InChIKey of 2-(2-bromo-4-chlorophenoxy)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide?
The InChIKey is COWOGHXTEGSKAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClN2O4/c1-9(25-15-5-3-11(20)7-13(15)19)17(23)21-12-4-6-16-14(8-12)22-18(24)10(2)26-16/h3-10H,1-2H3,(H,21,23)(H,22,24).
What are the key properties of 2-(2-bromo-4-chlorophenoxy)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide?
2-(2-bromo-4-chlorophenoxy)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide has a molecular weight of 439.69 g/mol, XLogP of 4.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-chlorophenoxy)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanamide is sourced from PubChem (CID 46643155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).