N-[4-[(4-chlorophenyl)methoxy]phenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide

C24H21ClN2O4 — CID 39059348

IUPACN-[4-[(4-chlorophenyl)methoxy]phenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
SMILESCc1ccc2c(c1)N(CC(=O)Nc1ccc(OCc3ccc(Cl)cc3)cc1)CC(=O)O2
InChIInChI=1S/C24H21ClN2O4/c1-16-2-11-22-21(12-16)27(14-24(29)31-22)13-23(28)26-19-7-9-20(10-8-19)30-15-17-3-5-18(25)6-4-17/h2-12H,13-15H2,1H3,(H,26,28)
InChIKeyQCNLRRMHIBYNAL-UHFFFAOYSA-N
MW436.90 g/mol
LogP4.59
Rot. Bonds6

About N-[4-[(4-chlorophenyl)methoxy]phenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide

N-[4-[(4-chlorophenyl)methoxy]phenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide (PubChem CID 39059348) has the molecular formula C24H21ClN2O4 and a molecular weight of 436.90 g/mol. Its IUPAC name is N-[4-[(4-chlorophenyl)methoxy]phenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide.

Molecular Properties

Compound NameN-[4-[(4-chlorophenyl)methoxy]phenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
PubChem CID39059348
Molecular FormulaC24H21ClN2O4
Molecular Weight436.90 g/mol
Exact Mass436.12
IUPAC NameN-[4-[(4-chlorophenyl)methoxy]phenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
SMILESCc1ccc2c(c1)N(CC(=O)Nc1ccc(OCc3ccc(Cl)cc3)cc1)CC(=O)O2
InChIInChI=1S/C24H21ClN2O4/c1-16-2-11-22-21(12-16)27(14-24(29)31-22)13-23(28)26-19-7-9-20(10-8-19)30-15-17-3-5-18(25)6-4-17/h2-12H,13-15H2,1H3,(H,26,28)
InChIKeyQCNLRRMHIBYNAL-UHFFFAOYSA-N
XLogP4.59
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(4-methylphenyl)acetamide
CID 39059714
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-[4-(2-methylpropoxy)phenyl]acetamide
CID 39059772
N-(3,4-dichlorophenyl)-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39059062
N-(4-tert-butylphenyl)-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39059209
N-[4-(dimethylamino)phenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39059321
N-(3-chloro-4-methoxyphenyl)-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39059094
2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(3-methylphenyl)acetamide
CID 39059207
2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2,4,5-trichlorophenyl)acetamide
CID 39059327
2-hydroxy-4-[[2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoic acid
CID 39069910
N-(4-acetamidophenyl)-2-(7-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060264
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(3-hydroxyphenyl)acetamide
CID 39059506
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39059109

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4-chlorophenyl)methoxy]phenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The IUPAC name of N-[4-[(4-chlorophenyl)methoxy]phenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide (CID 39059348) is N-[4-[(4-chlorophenyl)methoxy]phenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide.
What is the SMILES notation for N-[4-[(4-chlorophenyl)methoxy]phenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The canonical SMILES for N-[4-[(4-chlorophenyl)methoxy]phenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide is Cc1ccc2c(c1)N(CC(=O)Nc1ccc(OCc3ccc(Cl)cc3)cc1)CC(=O)O2.
What is the InChIKey of N-[4-[(4-chlorophenyl)methoxy]phenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
The InChIKey is QCNLRRMHIBYNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O4/c1-16-2-11-22-21(12-16)27(14-24(29)31-22)13-23(28)26-19-7-9-20(10-8-19)30-15-17-3-5-18(25)6-4-17/h2-12H,13-15H2,1H3,(H,26,28).
What are the key properties of N-[4-[(4-chlorophenyl)methoxy]phenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide?
N-[4-[(4-chlorophenyl)methoxy]phenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide has a molecular weight of 436.90 g/mol, XLogP of 4.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4-chlorophenyl)methoxy]phenyl]-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide is sourced from PubChem (CID 39059348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).