2-(4-cyanobut-3-en-2-yl)-4-(2-phenylethenyl)hepta-2,4,6-trienoic acid

C20H19NO2 — CID 88800500

IUPAC2-(4-cyanobut-3-en-2-yl)-4-(2-phenylethenyl)hepta-2,4,6-trienoic acid
SMILESC=CC=C(C=Cc1ccccc1)C=C(C(=O)O)C(C)C=CC#N
InChIInChI=1S/C20H19NO2/c1-3-8-18(13-12-17-10-5-4-6-11-17)15-19(20(22)23)16(2)9-7-14-21/h3-13,15-16H,1H2,2H3,(H,22,23)
InChIKeyVJFXHXFFDSSEIL-UHFFFAOYSA-N
MW305.38 g/mol
LogP4.54
Rot. Bonds7

About 2-(4-cyanobut-3-en-2-yl)-4-(2-phenylethenyl)hepta-2,4,6-trienoic acid

2-(4-cyanobut-3-en-2-yl)-4-(2-phenylethenyl)hepta-2,4,6-trienoic acid (PubChem CID 88800500) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 2-(4-cyanobut-3-en-2-yl)-4-(2-phenylethenyl)hepta-2,4,6-trienoic acid.

Molecular Properties

Compound Name2-(4-cyanobut-3-en-2-yl)-4-(2-phenylethenyl)hepta-2,4,6-trienoic acid
PubChem CID88800500
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Name2-(4-cyanobut-3-en-2-yl)-4-(2-phenylethenyl)hepta-2,4,6-trienoic acid
SMILESC=CC=C(C=Cc1ccccc1)C=C(C(=O)O)C(C)C=CC#N
InChIInChI=1S/C20H19NO2/c1-3-8-18(13-12-17-10-5-4-6-11-17)15-19(20(22)23)16(2)9-7-14-21/h3-13,15-16H,1H2,2H3,(H,22,23)
InChIKeyVJFXHXFFDSSEIL-UHFFFAOYSA-N
XLogP4.54
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 54.54
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-cinnamylidene-3-methylhepta-4,6-dienoic acid
CID 87092275
2-(2-cyanoethenyl)-3-(2-phenylethenyl)hepta-2,4,6-trienoic acid
CID 87133982
2-(1-cyanopent-1-en-3-yl)-5-phenylpenta-2,4-dienoic acid
CID 87997778
methyl 2-methylprop-2-enoate;3-(2-phenylethenyl)hexa-1,3,5-trienylbenzene
CID 88501534
(2E)-2-[(E)-2-phenylethenyl]penta-2,4-dienenitrile
CID 167178537
[(1Z,3E,4Z)-3-prop-2-enylidenehepta-1,4-dienyl]benzene
CID 155701401
ethenyl hydrogen carbonate;(E)-3-phenylprop-2-enenitrile
CID 174594677
buta-1,3-diene;methyl prop-2-enoate;5-phenylpenta-2,4-dienenitrile
CID 159572196
[(1E,3Z)-3-methylhexa-1,3,5-trienyl]benzene
CID 165151781
(6S,7S)-6-amino-7-methyl-4-(2-phenylethenyl)nona-1,3-dien-5-one
CID 88709984
2-methyl-4-(2-phenylethenyl)hepta-2,4,6-trienoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87902348
2-(2-cyanoprop-1-enyl)-3-(2-phenylethenyl)hepta-2,4,6-trienoic acid
CID 87741831

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanobut-3-en-2-yl)-4-(2-phenylethenyl)hepta-2,4,6-trienoic acid?
The IUPAC name of 2-(4-cyanobut-3-en-2-yl)-4-(2-phenylethenyl)hepta-2,4,6-trienoic acid (CID 88800500) is 2-(4-cyanobut-3-en-2-yl)-4-(2-phenylethenyl)hepta-2,4,6-trienoic acid.
What is the SMILES notation for 2-(4-cyanobut-3-en-2-yl)-4-(2-phenylethenyl)hepta-2,4,6-trienoic acid?
The canonical SMILES for 2-(4-cyanobut-3-en-2-yl)-4-(2-phenylethenyl)hepta-2,4,6-trienoic acid is C=CC=C(C=Cc1ccccc1)C=C(C(=O)O)C(C)C=CC#N.
What is the InChIKey of 2-(4-cyanobut-3-en-2-yl)-4-(2-phenylethenyl)hepta-2,4,6-trienoic acid?
The InChIKey is VJFXHXFFDSSEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2/c1-3-8-18(13-12-17-10-5-4-6-11-17)15-19(20(22)23)16(2)9-7-14-21/h3-13,15-16H,1H2,2H3,(H,22,23).
What are the key properties of 2-(4-cyanobut-3-en-2-yl)-4-(2-phenylethenyl)hepta-2,4,6-trienoic acid?
2-(4-cyanobut-3-en-2-yl)-4-(2-phenylethenyl)hepta-2,4,6-trienoic acid has a molecular weight of 305.38 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanobut-3-en-2-yl)-4-(2-phenylethenyl)hepta-2,4,6-trienoic acid is sourced from PubChem (CID 88800500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).