6-[2-(2-chlorophenoxy)acetyl]-4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one

C25H22ClN3O6 — CID 42846553

IUPAC6-[2-(2-chlorophenoxy)acetyl]-4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one
SMILESO=C(COc1ccccc1Cl)c1ccc2c(c1)N(Cc1nc(C(=O)N3CCCC3)co1)C(=O)CO2
InChIInChI=1S/C25H22ClN3O6/c26-17-5-1-2-6-21(17)33-14-20(30)16-7-8-22-19(11-16)29(24(31)15-34-22)12-23-27-18(13-35-23)25(32)28-9-3-4-10-28/h1-2,5-8,11,13H,3-4,9-10,12,14-15H2
InChIKeyKCOWUBJFISVKTA-UHFFFAOYSA-N
MW495.92 g/mol
LogP3.75
Rot. Bonds7

About 6-[2-(2-chlorophenoxy)acetyl]-4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one

6-[2-(2-chlorophenoxy)acetyl]-4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one (PubChem CID 42846553) has the molecular formula C25H22ClN3O6 and a molecular weight of 495.92 g/mol. Its IUPAC name is 6-[2-(2-chlorophenoxy)acetyl]-4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(2-chlorophenoxy)acetyl]-4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one
PubChem CID42846553
Molecular FormulaC25H22ClN3O6
Molecular Weight495.92 g/mol
Exact Mass495.12
IUPAC Name6-[2-(2-chlorophenoxy)acetyl]-4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one
SMILESO=C(COc1ccccc1Cl)c1ccc2c(c1)N(Cc1nc(C(=O)N3CCCC3)co1)C(=O)CO2
InChIInChI=1S/C25H22ClN3O6/c26-17-5-1-2-6-21(17)33-14-20(30)16-7-8-22-19(11-16)29(24(31)15-34-22)12-23-27-18(13-35-23)25(32)28-9-3-4-10-28/h1-2,5-8,11,13H,3-4,9-10,12,14-15H2
InChIKeyKCOWUBJFISVKTA-UHFFFAOYSA-N
XLogP3.75
TPSA102.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.92
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-[2-(2-methoxyphenoxy)acetyl]-4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one
CID 42846572
4-[[4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one
CID 4221499
2-[[6-[2-(2,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N,N-diethyl-1,3-oxazole-4-carboxamide
CID 42846568
2-[[6-[2-(4-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-cyclopropyl-1,3-oxazole-4-carboxamide
CID 42846556
2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(2-pyridin-2-ylethyl)acetamide
CID 42847011
5-[[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(4-fluorophenyl)furan-2-carboxamide
CID 46034282
ethyl 1-[2-[(6-methyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-1,3-oxazole-4-carbonyl]piperidine-4-carboxylate
CID 4658038
2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-fluorophenyl)acetamide
CID 46155446
N-(2-methoxyethyl)-2-[[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide
CID 42846560
N-butyl-2-[[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide
CID 46034878
(2S)-N-[(2S)-butan-2-yl]-2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]propanamide
CID 93319166
4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzothiazin-3-one
CID 42786262

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2-chlorophenoxy)acetyl]-4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(2-chlorophenoxy)acetyl]-4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one (CID 42846553) is 6-[2-(2-chlorophenoxy)acetyl]-4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(2-chlorophenoxy)acetyl]-4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(2-chlorophenoxy)acetyl]-4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one is O=C(COc1ccccc1Cl)c1ccc2c(c1)N(Cc1nc(C(=O)N3CCCC3)co1)C(=O)CO2.
What is the InChIKey of 6-[2-(2-chlorophenoxy)acetyl]-4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one?
The InChIKey is KCOWUBJFISVKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O6/c26-17-5-1-2-6-21(17)33-14-20(30)16-7-8-22-19(11-16)29(24(31)15-34-22)12-23-27-18(13-35-23)25(32)28-9-3-4-10-28/h1-2,5-8,11,13H,3-4,9-10,12,14-15H2.
What are the key properties of 6-[2-(2-chlorophenoxy)acetyl]-4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one?
6-[2-(2-chlorophenoxy)acetyl]-4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one has a molecular weight of 495.92 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-chlorophenoxy)acetyl]-4-[[4-(pyrrolidine-1-carbonyl)-1,3-oxazol-2-yl]methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 42846553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).