[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate

C20H18ClNO6 — CID 8509480

IUPAC[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)[C@H]2CN(C(C)=O)c3ccccc3O2)cc1Cl
InChIInChI=1S/C20H18ClNO6/c1-12(23)22-10-19(28-18-6-4-3-5-15(18)22)20(25)27-11-16(24)13-7-8-17(26-2)14(21)9-13/h3-9,19H,10-11H2,1-2H3/t19-/m1/s1
InChIKeyOBMLUDSFOQADKQ-LJQANCHMSA-N
MW403.82 g/mol
LogP2.89
Rot. Bonds5

About [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate

[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate (PubChem CID 8509480) has the molecular formula C20H18ClNO6 and a molecular weight of 403.82 g/mol. Its IUPAC name is [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Name[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
PubChem CID8509480
Molecular FormulaC20H18ClNO6
Molecular Weight403.82 g/mol
Exact Mass403.08
IUPAC Name[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
SMILESCOc1ccc(C(=O)COC(=O)[C@H]2CN(C(C)=O)c3ccccc3O2)cc1Cl
InChIInChI=1S/C20H18ClNO6/c1-12(23)22-10-19(28-18-6-4-3-5-15(18)22)20(25)27-11-16(24)13-7-8-17(26-2)14(21)9-13/h3-9,19H,10-11H2,1-2H3/t19-/m1/s1
InChIKeyOBMLUDSFOQADKQ-LJQANCHMSA-N
XLogP2.89
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.82
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate with MolForge

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Related Compounds

ethyl 4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 13425083
(2R)-4-[2-(5-acetyl-2-methoxyphenyl)acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 39910688
methyl 4-[2-[(3-chloro-4-methoxyphenyl)sulfonyl-ethylamino]acetyl]-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 133159376
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8747947
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2,3-dihydro-1-benzothiophene-2-carboxylate
CID 55487886
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2-methoxybenzoate
CID 7626940
2-(4-methylphenoxy)ethyl (2S)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 30372759
(2R)-4-[2-(4-acetyl-2-methoxyphenoxy)acetyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 42235789
methyl (2R)-4-(2-methoxy-5-methylbenzoyl)-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 94177714
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7489258
(2S)-4-acetyl-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 9205945
4-O-[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7488857

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The IUPAC name of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate (CID 8509480) is [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate is COc1ccc(C(=O)COC(=O)[C@H]2CN(C(C)=O)c3ccccc3O2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
The InChIKey is OBMLUDSFOQADKQ-LJQANCHMSA-N. The full InChI is InChI=1S/C20H18ClNO6/c1-12(23)22-10-19(28-18-6-4-3-5-15(18)22)20(25)27-11-16(24)13-7-8-17(26-2)14(21)9-13/h3-9,19H,10-11H2,1-2H3/t19-/m1/s1.
What are the key properties of [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate?
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate has a molecular weight of 403.82 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (2R)-4-acetyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 8509480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).