benzoic acid;(4-methylphenyl) 2-cyanoprop-2-enoate

C18H15NO4 — CID 175173275

IUPACbenzoic acid;(4-methylphenyl) 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)Oc1ccc(C)cc1.O=C(O)c1ccccc1
InChIInChI=1S/C11H9NO2.C7H6O2/c1-8-3-5-10(6-4-8)14-11(13)9(2)7-12;8-7(9)6-4-2-1-3-5-6/h3-6H,2H2,1H3;1-5H,(H,8,9)
InChIKeyVFOITZRDTTWYIN-UHFFFAOYSA-N
MW309.32 g/mol
LogP3.37
Rot. Bonds3

About benzoic acid;(4-methylphenyl) 2-cyanoprop-2-enoate

benzoic acid;(4-methylphenyl) 2-cyanoprop-2-enoate (PubChem CID 175173275) has the molecular formula C18H15NO4 and a molecular weight of 309.32 g/mol. Its IUPAC name is benzoic acid;(4-methylphenyl) 2-cyanoprop-2-enoate.

Molecular Properties

Compound Namebenzoic acid;(4-methylphenyl) 2-cyanoprop-2-enoate
PubChem CID175173275
Molecular FormulaC18H15NO4
Molecular Weight309.32 g/mol
Exact Mass309.10
IUPAC Namebenzoic acid;(4-methylphenyl) 2-cyanoprop-2-enoate
SMILESC=C(C#N)C(=O)Oc1ccc(C)cc1.O=C(O)c1ccccc1
InChIInChI=1S/C11H9NO2.C7H6O2/c1-8-3-5-10(6-4-8)14-11(13)9(2)7-12;8-7(9)6-4-2-1-3-5-6/h3-6H,2H2,1H3;1-5H,(H,8,9)
InChIKeyVFOITZRDTTWYIN-UHFFFAOYSA-N
XLogP3.37
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze benzoic acid;(4-methylphenyl) 2-cyanoprop-2-enoate 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

benzoic acid;4-methylbenzoic acid
CID 71272637
formaldehyde;(4-methylphenyl) benzoate
CID 143467602
[4-(trimethylsilylmethyl)phenyl] 2-cyanoprop-2-enoate
CID 18959747
acetonitrile;4-methylbenzoic acid
CID 174694292
2-O-(2-methylphenyl) 1-O-(4-methylphenyl) oxalate
CID 174691323
(E)-2-(4-methylphenyl)-3-phenylbut-2-enedinitrile
CID 14025140
(2-ethenylphenyl) 2-cyanoprop-2-enoate
CID 141117758
acetonitrile;benzoic acid;ethane
CID 143448416
4-[[4-(4-carboxyphenoxy)-2,4,6,6-tetrakis(4-methylphenoxy)-1,3,5-triaza-2λ5,4λ5,6λ5-triphosphacyclohexa-2,4,6-trien-2-yl]oxy]benzoic acid
CID 71274514
benzoic acid;4-methylaniline
CID 86190446
4-methoxybenzoic acid;1-methoxy-4-methylbenzene
CID 18916324
anthracene;4-methylbenzoic acid
CID 175030135

Frequently Asked Questions

What is the IUPAC name of benzoic acid;(4-methylphenyl) 2-cyanoprop-2-enoate?
The IUPAC name of benzoic acid;(4-methylphenyl) 2-cyanoprop-2-enoate (CID 175173275) is benzoic acid;(4-methylphenyl) 2-cyanoprop-2-enoate.
What is the SMILES notation for benzoic acid;(4-methylphenyl) 2-cyanoprop-2-enoate?
The canonical SMILES for benzoic acid;(4-methylphenyl) 2-cyanoprop-2-enoate is C=C(C#N)C(=O)Oc1ccc(C)cc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;(4-methylphenyl) 2-cyanoprop-2-enoate?
The InChIKey is VFOITZRDTTWYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO2.C7H6O2/c1-8-3-5-10(6-4-8)14-11(13)9(2)7-12;8-7(9)6-4-2-1-3-5-6/h3-6H,2H2,1H3;1-5H,(H,8,9).
What are the key properties of benzoic acid;(4-methylphenyl) 2-cyanoprop-2-enoate?
benzoic acid;(4-methylphenyl) 2-cyanoprop-2-enoate has a molecular weight of 309.32 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;(4-methylphenyl) 2-cyanoprop-2-enoate is sourced from PubChem (CID 175173275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).