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

C26H23ClN2O5 — CID 46034544

IUPACN-benzyl-2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
SMILESCC(C(=O)NCc1ccccc1)N1C(=O)COc2ccc(C(=O)COc3ccccc3Cl)cc21
InChIInChI=1S/C26H23ClN2O5/c1-17(26(32)28-14-18-7-3-2-4-8-18)29-21-13-19(11-12-24(21)34-16-25(29)31)22(30)15-33-23-10-6-5-9-20(23)27/h2-13,17H,14-16H2,1H3,(H,28,32)
InChIKeyWKVIERNAKWCOFF-UHFFFAOYSA-N
MW478.93 g/mol
LogP4.03
Rot. Bonds8

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

N-benzyl-2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide (PubChem CID 46034544) has the molecular formula C26H23ClN2O5 and a molecular weight of 478.93 g/mol. Its IUPAC name is N-benzyl-2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide.

Molecular Properties

Compound NameN-benzyl-2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
PubChem CID46034544
Molecular FormulaC26H23ClN2O5
Molecular Weight478.93 g/mol
Exact Mass478.13
IUPAC NameN-benzyl-2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
SMILESCC(C(=O)NCc1ccccc1)N1C(=O)COc2ccc(C(=O)COc3ccccc3Cl)cc21
InChIInChI=1S/C26H23ClN2O5/c1-17(26(32)28-14-18-7-3-2-4-8-18)29-21-13-19(11-12-24(21)34-16-25(29)31)22(30)15-33-23-10-6-5-9-20(23)27/h2-13,17H,14-16H2,1H3,(H,28,32)
InChIKeyWKVIERNAKWCOFF-UHFFFAOYSA-N
XLogP4.03
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.93
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-methoxyphenyl)propanamide
CID 42846396
(2S)-2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-4-ylmethyl)propanamide
CID 93319247
(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
2-[6-[2-(2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-2-ylmethyl)propanamide
CID 46034756
(2R)-2-[6-[2-(2-fluoro-5-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)propanamide
CID 93319278
(2R)-2-[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)propanamide
CID 93319140
2-[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)propanamide
CID 46034798
N-ethyl-2-[6-[2-(4-fluoro-2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 46034830
2-[6-[2-(2,5-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-methylpropyl)propanamide
CID 42846500
(2S)-2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(cyclopropylmethyl)propanamide
CID 93319027

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide?
The IUPAC name of N-benzyl-2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide (CID 46034544) is N-benzyl-2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide.
What is the SMILES notation for N-benzyl-2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide?
The canonical SMILES for N-benzyl-2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide is CC(C(=O)NCc1ccccc1)N1C(=O)COc2ccc(C(=O)COc3ccccc3Cl)cc21.
What is the InChIKey of N-benzyl-2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide?
The InChIKey is WKVIERNAKWCOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O5/c1-17(26(32)28-14-18-7-3-2-4-8-18)29-21-13-19(11-12-24(21)34-16-25(29)31)22(30)15-33-23-10-6-5-9-20(23)27/h2-13,17H,14-16H2,1H3,(H,28,32).
What are the key properties of N-benzyl-2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide?
N-benzyl-2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide has a molecular weight of 478.93 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide is sourced from PubChem (CID 46034544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).