[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-formylbenzoate

C18H14N2O4 — CID 7966461

IUPAC[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-formylbenzoate
SMILESC[C@H](OC(=O)c1ccc(C=O)cc1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C18H14N2O4/c1-12(17(22)20-16-4-2-3-14(9-16)10-19)24-18(23)15-7-5-13(11-21)6-8-15/h2-9,11-12H,1H3,(H,20,22)/t12-/m0/s1
InChIKeyAUNNBIQWHWSXIP-LBPRGKRZSA-N
MW322.32 g/mol
LogP2.55
Rot. Bonds5

About [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-formylbenzoate

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-formylbenzoate (PubChem CID 7966461) has the molecular formula C18H14N2O4 and a molecular weight of 322.32 g/mol. Its IUPAC name is [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-formylbenzoate.

Molecular Properties

Compound Name[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-formylbenzoate
PubChem CID7966461
Molecular FormulaC18H14N2O4
Molecular Weight322.32 g/mol
Exact Mass322.10
IUPAC Name[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-formylbenzoate
SMILESC[C@H](OC(=O)c1ccc(C=O)cc1)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C18H14N2O4/c1-12(17(22)20-16-4-2-3-14(9-16)10-19)24-18(23)15-7-5-13(11-21)6-8-15/h2-9,11-12H,1H3,(H,20,22)/t12-/m0/s1
InChIKeyAUNNBIQWHWSXIP-LBPRGKRZSA-N
XLogP2.55
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-formylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate
CID 18777205
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797230
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7783500
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 7775585
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(diethylamino)benzoate
CID 16523275
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808256
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 7864748
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 8509519
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(2,5-dimethylpyrrol-1-yl)benzoate
CID 7274978
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 7679828
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 7717129
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 55391469

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-formylbenzoate?
The IUPAC name of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-formylbenzoate (CID 7966461) is [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-formylbenzoate.
What is the SMILES notation for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-formylbenzoate?
The canonical SMILES for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-formylbenzoate is C[C@H](OC(=O)c1ccc(C=O)cc1)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-formylbenzoate?
The InChIKey is AUNNBIQWHWSXIP-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H14N2O4/c1-12(17(22)20-16-4-2-3-14(9-16)10-19)24-18(23)15-7-5-13(11-21)6-8-15/h2-9,11-12H,1H3,(H,20,22)/t12-/m0/s1.
What are the key properties of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-formylbenzoate?
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-formylbenzoate has a molecular weight of 322.32 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-formylbenzoate is sourced from PubChem (CID 7966461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).