2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methoxyphenyl)propanamide

C26H23ClN2O6 — CID 42846396

IUPAC2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)C(C)N2C(=O)COc3ccc(C(=O)COc4ccccc4Cl)cc32)cc1
InChIInChI=1S/C26H23ClN2O6/c1-16(26(32)28-18-8-10-19(33-2)11-9-18)29-21-13-17(7-12-24(21)35-15-25(29)31)22(30)14-34-23-6-4-3-5-20(23)27/h3-13,16H,14-15H2,1-2H3,(H,28,32)
InChIKeyBGRBIKFDBIGRFS-UHFFFAOYSA-N
MW494.93 g/mol
LogP4.36
Rot. Bonds8

About 2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methoxyphenyl)propanamide

2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methoxyphenyl)propanamide (PubChem CID 42846396) has the molecular formula C26H23ClN2O6 and a molecular weight of 494.93 g/mol. Its IUPAC name is 2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methoxyphenyl)propanamide.

Molecular Properties

Compound Name2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methoxyphenyl)propanamide
PubChem CID42846396
Molecular FormulaC26H23ClN2O6
Molecular Weight494.93 g/mol
Exact Mass494.12
IUPAC Name2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methoxyphenyl)propanamide
SMILESCOc1ccc(NC(=O)C(C)N2C(=O)COc3ccc(C(=O)COc4ccccc4Cl)cc32)cc1
InChIInChI=1S/C26H23ClN2O6/c1-16(26(32)28-18-8-10-19(33-2)11-9-18)29-21-13-17(7-12-24(21)35-15-25(29)31)22(30)14-34-23-6-4-3-5-20(23)27/h3-13,16H,14-15H2,1-2H3,(H,28,32)
InChIKeyBGRBIKFDBIGRFS-UHFFFAOYSA-N
XLogP4.36
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.93
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methoxyphenyl)propanamide with MolForge

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Related Compounds

(2S)-N-[(2S)-butan-2-yl]-2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 93319166
N-benzyl-2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 46034544
(2S)-2-[6-[2-(2-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)propanamide
CID 93319543
(2R)-2-[6-[2-(2-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)propanamide
CID 93319544
(2S)-N-cyclohexyl-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 93319329
N-[2-(diethylamino)ethyl]-2-[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 46034586
(2S)-N-[2-(diethylamino)ethyl]-2-[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 93319396
(2R)-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylbutyl)propanamide
CID 93319293
(2S)-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-methylbutyl)propanamide
CID 93319294
(2S)-2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(cyclopropylmethyl)propanamide
CID 93319027
(2R)-2-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-1-phenylethyl]propanamide
CID 93319066
2-[6-[2-(2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)propanamide
CID 46034756

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methoxyphenyl)propanamide?
The IUPAC name of 2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methoxyphenyl)propanamide (CID 42846396) is 2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methoxyphenyl)propanamide.
What is the SMILES notation for 2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methoxyphenyl)propanamide?
The canonical SMILES for 2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methoxyphenyl)propanamide is COc1ccc(NC(=O)C(C)N2C(=O)COc3ccc(C(=O)COc4ccccc4Cl)cc32)cc1.
What is the InChIKey of 2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methoxyphenyl)propanamide?
The InChIKey is BGRBIKFDBIGRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O6/c1-16(26(32)28-18-8-10-19(33-2)11-9-18)29-21-13-17(7-12-24(21)35-15-25(29)31)22(30)14-34-23-6-4-3-5-20(23)27/h3-13,16H,14-15H2,1-2H3,(H,28,32).
What are the key properties of 2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methoxyphenyl)propanamide?
2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methoxyphenyl)propanamide has a molecular weight of 494.93 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methoxyphenyl)propanamide is sourced from PubChem (CID 42846396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).