3-(2-butylphenyl)-3-cyano-2-phenylprop-2-enoic acid

C20H19NO2 — CID 91325897

IUPAC3-(2-butylphenyl)-3-cyano-2-phenylprop-2-enoic acid
SMILESCCCCc1ccccc1C(C#N)=C(C(=O)O)c1ccccc1
InChIInChI=1S/C20H19NO2/c1-2-3-9-15-10-7-8-13-17(15)18(14-21)19(20(22)23)16-11-5-4-6-12-16/h4-8,10-13H,2-3,9H2,1H3,(H,22,23)
InChIKeyKEMJJVCZIXKLEP-UHFFFAOYSA-N
MW305.38 g/mol
LogP4.55
Rot. Bonds6

About 3-(2-butylphenyl)-3-cyano-2-phenylprop-2-enoic acid

3-(2-butylphenyl)-3-cyano-2-phenylprop-2-enoic acid (PubChem CID 91325897) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 3-(2-butylphenyl)-3-cyano-2-phenylprop-2-enoic acid.

Molecular Properties

Compound Name3-(2-butylphenyl)-3-cyano-2-phenylprop-2-enoic acid
PubChem CID91325897
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Name3-(2-butylphenyl)-3-cyano-2-phenylprop-2-enoic acid
SMILESCCCCc1ccccc1C(C#N)=C(C(=O)O)c1ccccc1
InChIInChI=1S/C20H19NO2/c1-2-3-9-15-10-7-8-13-17(15)18(14-21)19(20(22)23)16-11-5-4-6-12-16/h4-8,10-13H,2-3,9H2,1H3,(H,22,23)
InChIKeyKEMJJVCZIXKLEP-UHFFFAOYSA-N
XLogP4.55
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-cyano-2-(2-hexylphenyl)-3-phenylprop-2-enoate
CID 69381583
azane;2-butylbenzoic acid
CID 174819524
3-cyano-2-phenylpent-2-enoic acid
CID 174922767
phenyl-(2-tridecylphenyl)methanone
CID 159151783
2-butylbenzamide
CID 15468173
bis(2-butylbenzoate);cadmium(2+)
CID 101299924
butyl benzoate;2-butylbenzoic acid
CID 159034222
azane;2-octylbenzoic acid
CID 70171834
bis(2-butylbenzoyl) benzene-1,2-dicarboxylate
CID 87505801
CID 159889030
CID 159889030
4,6-dibutylbenzene-1,3-dicarboxylic acid
CID 139637590
phenyl 2-butylbenzoate
CID 22439993

Frequently Asked Questions

What is the IUPAC name of 3-(2-butylphenyl)-3-cyano-2-phenylprop-2-enoic acid?
The IUPAC name of 3-(2-butylphenyl)-3-cyano-2-phenylprop-2-enoic acid (CID 91325897) is 3-(2-butylphenyl)-3-cyano-2-phenylprop-2-enoic acid.
What is the SMILES notation for 3-(2-butylphenyl)-3-cyano-2-phenylprop-2-enoic acid?
The canonical SMILES for 3-(2-butylphenyl)-3-cyano-2-phenylprop-2-enoic acid is CCCCc1ccccc1C(C#N)=C(C(=O)O)c1ccccc1.
What is the InChIKey of 3-(2-butylphenyl)-3-cyano-2-phenylprop-2-enoic acid?
The InChIKey is KEMJJVCZIXKLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2/c1-2-3-9-15-10-7-8-13-17(15)18(14-21)19(20(22)23)16-11-5-4-6-12-16/h4-8,10-13H,2-3,9H2,1H3,(H,22,23).
What are the key properties of 3-(2-butylphenyl)-3-cyano-2-phenylprop-2-enoic acid?
3-(2-butylphenyl)-3-cyano-2-phenylprop-2-enoic acid has a molecular weight of 305.38 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butylphenyl)-3-cyano-2-phenylprop-2-enoic acid is sourced from PubChem (CID 91325897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).