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

C24H25ClN2O6 — CID 71956329

IUPAC2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
SMILESCC(C(=O)NCC1CCCO1)N1C(=O)COc2ccc(C(=O)COc3cccc(Cl)c3)cc21
InChIInChI=1S/C24H25ClN2O6/c1-15(24(30)26-12-19-6-3-9-31-19)27-20-10-16(7-8-22(20)33-14-23(27)29)21(28)13-32-18-5-2-4-17(25)11-18/h2,4-5,7-8,10-11,15,19H,3,6,9,12-14H2,1H3,(H,26,30)
InChIKeyBCARBPCBSQKUSW-UHFFFAOYSA-N
MW472.93 g/mol
LogP3.01
Rot. Bonds8

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

2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)propanamide (PubChem CID 71956329) has the molecular formula C24H25ClN2O6 and a molecular weight of 472.93 g/mol. Its IUPAC name is 2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
PubChem CID71956329
Molecular FormulaC24H25ClN2O6
Molecular Weight472.93 g/mol
Exact Mass472.14
IUPAC Name2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
SMILESCC(C(=O)NCC1CCCO1)N1C(=O)COc2ccc(C(=O)COc3cccc(Cl)c3)cc21
InChIInChI=1S/C24H25ClN2O6/c1-15(24(30)26-12-19-6-3-9-31-19)27-20-10-16(7-8-22(20)33-14-23(27)29)21(28)13-32-18-5-2-4-17(25)11-18/h2,4-5,7-8,10-11,15,19H,3,6,9,12-14H2,1H3,(H,26,30)
InChIKeyBCARBPCBSQKUSW-UHFFFAOYSA-N
XLogP3.01
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.93
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
CID 46034587
2-[6-[2-(3-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
CID 42846484
(2S)-2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(cyclopropylmethyl)propanamide
CID 93319027
(2R)-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 93319290
2-[6-[2-(2,3-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
CID 46034732
(2S)-2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(pyridin-4-ylmethyl)propanamide
CID 93319247
2-[6-[2-(3-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 93319674
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
2-(3-chlorophenoxy)-N-(oxolan-2-ylmethyl)propanamide
CID 2932985
2-[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-phenylethyl)propanamide
CID 46034798
(2S)-N-cyclohexyl-2-[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 93319329

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)propanamide?
The IUPAC name of 2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)propanamide (CID 71956329) is 2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)propanamide.
What is the SMILES notation for 2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)propanamide?
The canonical SMILES for 2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)propanamide is CC(C(=O)NCC1CCCO1)N1C(=O)COc2ccc(C(=O)COc3cccc(Cl)c3)cc21.
What is the InChIKey of 2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)propanamide?
The InChIKey is BCARBPCBSQKUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O6/c1-15(24(30)26-12-19-6-3-9-31-19)27-20-10-16(7-8-22(20)33-14-23(27)29)21(28)13-32-18-5-2-4-17(25)11-18/h2,4-5,7-8,10-11,15,19H,3,6,9,12-14H2,1H3,(H,26,30).
What are the key properties of 2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)propanamide?
2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)propanamide has a molecular weight of 472.93 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(oxolan-2-ylmethyl)propanamide is sourced from PubChem (CID 71956329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).