[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate

C19H17ClN2O6 — CID 8726210

IUPAC[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESCOc1ccc(NC(=O)COC(=O)CCn2c(=O)oc3ccccc32)cc1Cl
InChIInChI=1S/C19H17ClN2O6/c1-26-15-7-6-12(10-13(15)20)21-17(23)11-27-18(24)8-9-22-14-4-2-3-5-16(14)28-19(22)25/h2-7,10H,8-9,11H2,1H3,(H,21,23)
InChIKeySVLGPIRESNIIFW-UHFFFAOYSA-N
MW404.81 g/mol
LogP2.83
Rot. Bonds7

About [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate

[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate (PubChem CID 8726210) has the molecular formula C19H17ClN2O6 and a molecular weight of 404.81 g/mol. Its IUPAC name is [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate.

Molecular Properties

Compound Name[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
PubChem CID8726210
Molecular FormulaC19H17ClN2O6
Molecular Weight404.81 g/mol
Exact Mass404.08
IUPAC Name[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESCOc1ccc(NC(=O)COC(=O)CCn2c(=O)oc3ccccc32)cc1Cl
InChIInChI=1S/C19H17ClN2O6/c1-26-15-7-6-12(10-13(15)20)21-17(23)11-27-18(24)8-9-22-14-4-2-3-5-16(14)28-19(22)25/h2-7,10H,8-9,11H2,1H3,(H,21,23)
InChIKeySVLGPIRESNIIFW-UHFFFAOYSA-N
XLogP2.83
TPSA99.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.81
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chloro-4-methoxyphenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 7580962
[2-(3-chloroanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8725899
[2-(4-bromoanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 27705615
[2-[2-(3,4-dimethoxybenzoyl)hydrazinyl]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 27705765
[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8645933
[2-(2-ethylanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727943
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 9383564
[2-(2,6-dichloroanilino)-2-oxoethyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 41250446
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7401470
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-(2-ethoxyphenyl)propanoate
CID 8731140
[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 41250658
N-(3,5-dimethoxyphenyl)-3-(2-oxo-1,3-benzoxazol-3-yl)propanamide
CID 7992559

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The IUPAC name of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate (CID 8726210) is [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate.
What is the SMILES notation for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The canonical SMILES for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate is COc1ccc(NC(=O)COC(=O)CCn2c(=O)oc3ccccc32)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The InChIKey is SVLGPIRESNIIFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O6/c1-26-15-7-6-12(10-13(15)20)21-17(23)11-27-18(24)8-9-22-14-4-2-3-5-16(14)28-19(22)25/h2-7,10H,8-9,11H2,1H3,(H,21,23).
What are the key properties of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate has a molecular weight of 404.81 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate is sourced from PubChem (CID 8726210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).