2-(2-cyanoethenyl)-3-(2-phenylethenyl)hept-2-enoic acid

C18H19NO2 — CID 87526771

IUPAC2-(2-cyanoethenyl)-3-(2-phenylethenyl)hept-2-enoic acid
SMILESCCCCC(C=Cc1ccccc1)=C(C=CC#N)C(=O)O
InChIInChI=1S/C18H19NO2/c1-2-3-10-16(17(18(20)21)11-7-14-19)13-12-15-8-5-4-6-9-15/h4-9,11-13H,2-3,10H2,1H3,(H,20,21)
InChIKeyIBCMOIZPQDTFHA-UHFFFAOYSA-N
MW281.36 g/mol
LogP4.35
Rot. Bonds7

About 2-(2-cyanoethenyl)-3-(2-phenylethenyl)hept-2-enoic acid

2-(2-cyanoethenyl)-3-(2-phenylethenyl)hept-2-enoic acid (PubChem CID 87526771) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-(2-cyanoethenyl)-3-(2-phenylethenyl)hept-2-enoic acid.

Molecular Properties

Compound Name2-(2-cyanoethenyl)-3-(2-phenylethenyl)hept-2-enoic acid
PubChem CID87526771
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name2-(2-cyanoethenyl)-3-(2-phenylethenyl)hept-2-enoic acid
SMILESCCCCC(C=Cc1ccccc1)=C(C=CC#N)C(=O)O
InChIInChI=1S/C18H19NO2/c1-2-3-10-16(17(18(20)21)11-7-14-19)13-12-15-8-5-4-6-9-15/h4-9,11-13H,2-3,10H2,1H3,(H,20,21)
InChIKeyIBCMOIZPQDTFHA-UHFFFAOYSA-N
XLogP4.35
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 54.35
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': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-(2-cyanoethenyl)-3-(2-phenylethenyl)hepta-2,4,6-trienoic acid
CID 87133982
5-cyano-3-ethyl-2-(2-phenylethenyl)penta-2,4-dienoic acid;hexa-1,3,5-trienylbenzene;2-methylprop-2-enoic acid
CID 88506335
pentanoic acid;3-phenylprop-2-enoic acid
CID 130331806
2-(1-phenylpent-1-en-3-ylidene)octanoic acid
CID 87704389
2-[(E)-1-phenylpent-1-en-3-ylidene]propanedinitrile
CID 102042134
(Z)-1-phenyltetradec-1-en-3-one
CID 98536945
1-phenylundec-1-en-3-one
CID 3805572
[(1E)-3-butylocta-1,3,4-trienyl]benzene
CID 10988411
(2E)-2-benzylidenehexanoic acid
CID 5354388
5,6-dioxo-3-(2-phenylethenyl)hept-2-enenitrile
CID 57196358
2-methylidenehexanoic acid;prop-2-enenitrile;prop-2-enoic acid;styrene
CID 68639741
2-butylhexyl (E)-3-phenylprop-2-enoate
CID 175008206

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyanoethenyl)-3-(2-phenylethenyl)hept-2-enoic acid?
The IUPAC name of 2-(2-cyanoethenyl)-3-(2-phenylethenyl)hept-2-enoic acid (CID 87526771) is 2-(2-cyanoethenyl)-3-(2-phenylethenyl)hept-2-enoic acid.
What is the SMILES notation for 2-(2-cyanoethenyl)-3-(2-phenylethenyl)hept-2-enoic acid?
The canonical SMILES for 2-(2-cyanoethenyl)-3-(2-phenylethenyl)hept-2-enoic acid is CCCCC(C=Cc1ccccc1)=C(C=CC#N)C(=O)O.
What is the InChIKey of 2-(2-cyanoethenyl)-3-(2-phenylethenyl)hept-2-enoic acid?
The InChIKey is IBCMOIZPQDTFHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c1-2-3-10-16(17(18(20)21)11-7-14-19)13-12-15-8-5-4-6-9-15/h4-9,11-13H,2-3,10H2,1H3,(H,20,21).
What are the key properties of 2-(2-cyanoethenyl)-3-(2-phenylethenyl)hept-2-enoic acid?
2-(2-cyanoethenyl)-3-(2-phenylethenyl)hept-2-enoic acid has a molecular weight of 281.36 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyanoethenyl)-3-(2-phenylethenyl)hept-2-enoic acid is sourced from PubChem (CID 87526771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).