[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methoxybenzoate

C17H16ClNO4 — CID 5227047

IUPAC[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OC(C)C(=O)Nc2ccccc2Cl)c1
InChIInChI=1S/C17H16ClNO4/c1-11(16(20)19-15-9-4-3-8-14(15)18)23-17(21)12-6-5-7-13(10-12)22-2/h3-11H,1-2H3,(H,19,20)
InChIKeySQGPRUCKGGXXDT-UHFFFAOYSA-N
MW333.77 g/mol
LogP3.53
Rot. Bonds5

About [1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methoxybenzoate

[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methoxybenzoate (PubChem CID 5227047) has the molecular formula C17H16ClNO4 and a molecular weight of 333.77 g/mol. Its IUPAC name is [1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methoxybenzoate.

Molecular Properties

Compound Name[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methoxybenzoate
PubChem CID5227047
Molecular FormulaC17H16ClNO4
Molecular Weight333.77 g/mol
Exact Mass333.08
IUPAC Name[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OC(C)C(=O)Nc2ccccc2Cl)c1
InChIInChI=1S/C17H16ClNO4/c1-11(16(20)19-15-9-4-3-8-14(15)18)23-17(21)12-6-5-7-13(10-12)22-2/h3-11H,1-2H3,(H,19,20)
InChIKeySQGPRUCKGGXXDT-UHFFFAOYSA-N
XLogP3.53
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.77
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 41197855
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7986057
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 4249585
[(2S)-1-(2-chloroanilino)-1-oxopropan-2-yl] 3-aminobenzoate
CID 95325839
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-aminobenzoate
CID 23887959
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 4613868
[1-(2-chloroanilino)-1-oxopropan-2-yl] 2-chloropyridine-4-carboxylate
CID 23887938
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 7478364
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7703108
[1-(2-chloroanilino)-1-oxopropan-2-yl] 4-butoxy-3-methoxybenzoate
CID 46617333
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 3-methoxybenzoate
CID 46668075
(2R,3S)-4-(2-ethylanilino)-2,3-bis[(3-methoxybenzoyl)oxy]-4-oxobutanoic acid
CID 126379432

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methoxybenzoate?
The IUPAC name of [1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methoxybenzoate (CID 5227047) is [1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methoxybenzoate.
What is the SMILES notation for [1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methoxybenzoate?
The canonical SMILES for [1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methoxybenzoate is COc1cccc(C(=O)OC(C)C(=O)Nc2ccccc2Cl)c1.
What is the InChIKey of [1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methoxybenzoate?
The InChIKey is SQGPRUCKGGXXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO4/c1-11(16(20)19-15-9-4-3-8-14(15)18)23-17(21)12-6-5-7-13(10-12)22-2/h3-11H,1-2H3,(H,19,20).
What are the key properties of [1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methoxybenzoate?
[1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methoxybenzoate has a molecular weight of 333.77 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloroanilino)-1-oxopropan-2-yl] 3-methoxybenzoate is sourced from PubChem (CID 5227047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).