[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate

C18H15ClN2O4 — CID 7235642

IUPAC[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
SMILESCOc1ccc(Cl)cc1C(=O)O[C@@H](C)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C18H15ClN2O4/c1-11(17(22)21-14-6-3-12(10-20)4-7-14)25-18(23)15-9-13(19)5-8-16(15)24-2/h3-9,11H,1-2H3,(H,21,22)/t11-/m0/s1
InChIKeyDDCUBLUMNVARFY-NSHDSACASA-N
MW358.78 g/mol
LogP3.40
Rot. Bonds5

About [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate

[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate (PubChem CID 7235642) has the molecular formula C18H15ClN2O4 and a molecular weight of 358.78 g/mol. Its IUPAC name is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
PubChem CID7235642
Molecular FormulaC18H15ClN2O4
Molecular Weight358.78 g/mol
Exact Mass358.07
IUPAC Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
SMILESCOc1ccc(Cl)cc1C(=O)O[C@@H](C)C(=O)Nc1ccc(C#N)cc1
InChIInChI=1S/C18H15ClN2O4/c1-11(17(22)21-14-6-3-12(10-20)4-7-14)25-18(23)15-9-13(19)5-8-16(15)24-2/h3-9,11H,1-2H3,(H,21,22)/t11-/m0/s1
InChIKeyDDCUBLUMNVARFY-NSHDSACASA-N
XLogP3.40
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.78
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate with MolForge

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Related Compounds

[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
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[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 8011548
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2,4,5-trimethoxybenzoate
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[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2,4-dichloro-5-fluorobenzoate
CID 8651251
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738415
[2-(4-cyanoanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2615023
(2R)-N-(4-chlorophenyl)-2-(4-cyano-2-methoxyphenoxy)propanamide
CID 7757420
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 16505344
[(2S)-1-(3-bromoanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738388
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 7583093
[(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate?
The IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate (CID 7235642) is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate.
What is the SMILES notation for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate?
The canonical SMILES for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate is COc1ccc(Cl)cc1C(=O)O[C@@H](C)C(=O)Nc1ccc(C#N)cc1.
What is the InChIKey of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate?
The InChIKey is DDCUBLUMNVARFY-NSHDSACASA-N. The full InChI is InChI=1S/C18H15ClN2O4/c1-11(17(22)21-14-6-3-12(10-20)4-7-14)25-18(23)15-9-13(19)5-8-16(15)24-2/h3-9,11H,1-2H3,(H,21,22)/t11-/m0/s1.
What are the key properties of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate?
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate has a molecular weight of 358.78 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate is sourced from PubChem (CID 7235642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).