[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methoxybenzoate

C18H15ClN2O5 — CID 55418301

IUPAC[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)C(=O)Nc2ccc(C#N)c(Cl)c2)c(O)c1
InChIInChI=1S/C18H15ClN2O5/c1-10(17(23)21-12-4-3-11(9-20)15(19)7-12)26-18(24)14-6-5-13(25-2)8-16(14)22/h3-8,10,22H,1-2H3,(H,21,23)
InChIKeyPHDIHIUSHDWAAS-UHFFFAOYSA-N
MW374.78 g/mol
LogP3.11
Rot. Bonds5

About [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methoxybenzoate

[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methoxybenzoate (PubChem CID 55418301) has the molecular formula C18H15ClN2O5 and a molecular weight of 374.78 g/mol. Its IUPAC name is [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methoxybenzoate.

Molecular Properties

Compound Name[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methoxybenzoate
PubChem CID55418301
Molecular FormulaC18H15ClN2O5
Molecular Weight374.78 g/mol
Exact Mass374.07
IUPAC Name[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)C(=O)Nc2ccc(C#N)c(Cl)c2)c(O)c1
InChIInChI=1S/C18H15ClN2O5/c1-10(17(23)21-12-4-3-11(9-20)15(19)7-12)26-18(24)14-6-5-13(25-2)8-16(14)22/h3-8,10,22H,1-2H3,(H,21,23)
InChIKeyPHDIHIUSHDWAAS-UHFFFAOYSA-N
XLogP3.11
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.78
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methoxybenzoate with MolForge

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Related Compounds

[(2S)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] furan-3-carboxylate
CID 26985754
[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8993877
[(2R)-1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8856691
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-(4-methylphenoxy)propanoate
CID 46622117
2-O-[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 46624279
[(2S)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 2-hydroxy-4-methoxybenzoate
CID 30031214
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 7887625
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 5-nitrofuran-2-carboxylate
CID 55417911
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-methyl-1,3-dioxoisoindole-5-carboxylate
CID 43015173
N-(3-chloro-4-cyanophenyl)-2-(4-methylsulfonylphenoxy)propanamide
CID 51236662
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methoxybenzoate
CID 7429785
[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
CID 8888915

Frequently Asked Questions

What is the IUPAC name of [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methoxybenzoate?
The IUPAC name of [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methoxybenzoate (CID 55418301) is [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methoxybenzoate.
What is the SMILES notation for [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methoxybenzoate?
The canonical SMILES for [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methoxybenzoate is COc1ccc(C(=O)OC(C)C(=O)Nc2ccc(C#N)c(Cl)c2)c(O)c1.
What is the InChIKey of [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methoxybenzoate?
The InChIKey is PHDIHIUSHDWAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O5/c1-10(17(23)21-12-4-3-11(9-20)15(19)7-12)26-18(24)14-6-5-13(25-2)8-16(14)22/h3-8,10,22H,1-2H3,(H,21,23).
What are the key properties of [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methoxybenzoate?
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methoxybenzoate has a molecular weight of 374.78 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 2-hydroxy-4-methoxybenzoate is sourced from PubChem (CID 55418301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).