2-cyano-7,7-bis(4-pyrrolidin-1-ylphenyl)hepta-2,4,6-trienoic acid

C28H29N3O2 — CID 90838298

IUPAC2-cyano-7,7-bis(4-pyrrolidin-1-ylphenyl)hepta-2,4,6-trienoic acid
SMILESN#CC(=CC=CC=C(c1ccc(N2CCCC2)cc1)c1ccc(N2CCCC2)cc1)C(=O)O
InChIInChI=1S/C28H29N3O2/c29-21-24(28(32)33)7-1-2-8-27(22-9-13-25(14-10-22)30-17-3-4-18-30)23-11-15-26(16-12-23)31-19-5-6-20-31/h1-2,7-16H,3-6,17-20H2,(H,32,33)
InChIKeyHTVMDCKNIUAVFQ-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.41
Rot. Bonds7

About 2-cyano-7,7-bis(4-pyrrolidin-1-ylphenyl)hepta-2,4,6-trienoic acid

2-cyano-7,7-bis(4-pyrrolidin-1-ylphenyl)hepta-2,4,6-trienoic acid (PubChem CID 90838298) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-cyano-7,7-bis(4-pyrrolidin-1-ylphenyl)hepta-2,4,6-trienoic acid.

Molecular Properties

Compound Name2-cyano-7,7-bis(4-pyrrolidin-1-ylphenyl)hepta-2,4,6-trienoic acid
PubChem CID90838298
Molecular FormulaC28H29N3O2
Molecular Weight439.56 g/mol
Exact Mass439.23
IUPAC Name2-cyano-7,7-bis(4-pyrrolidin-1-ylphenyl)hepta-2,4,6-trienoic acid
SMILESN#CC(=CC=CC=C(c1ccc(N2CCCC2)cc1)c1ccc(N2CCCC2)cc1)C(=O)O
InChIInChI=1S/C28H29N3O2/c29-21-24(28(32)33)7-1-2-8-27(22-9-13-25(14-10-22)30-17-3-4-18-30)23-11-15-26(16-12-23)31-19-5-6-20-31/h1-2,7-16H,3-6,17-20H2,(H,32,33)
InChIKeyHTVMDCKNIUAVFQ-UHFFFAOYSA-N
XLogP5.41
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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

(E)-2-cyano-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 71667419
(2E,4E,6E)-2-cyano-7-[2-(4-oxobutyl)-4-pyrrolidin-1-ylphenyl]hepta-2,4,6-trienoic acid
CID 88907107
(2Z)-2-cyano-5,5-diphenylpenta-2,4-dienoic acid
CID 21107835
2-benzoyl-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 3977368
(2E,4E)-2-cyano-5-[2-(4-oxobutyl)-4-piperidin-1-ylphenyl]penta-2,4-dienoic acid
CID 88907108
4-[[(Z)-2-cyano-3-(4-piperidin-1-ylanilino)prop-2-enoyl]amino]benzoic acid
CID 108823346
1-[4-[1-(4-pyrrolidin-1-ylphenyl)prop-1-enyl]phenyl]pyrrolidine
CID 14343976
ethane;2-oxo-2-(4-pyrrolidin-1-ylphenyl)acetic acid
CID 144811360
(Z)-2-cyano-N-methyl-3-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 26477461
(2Z)-2-[[4-(azepan-1-yl)phenyl]methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 56777682
(E)-2-cyano-3-phenyl-N-(4-piperidin-1-ylphenyl)prop-2-enamide
CID 2238851
(E)-2-cyano-3-(5-piperidin-1-ylthiophen-2-yl)prop-2-enoic acid
CID 43170000

Frequently Asked Questions

What is the IUPAC name of 2-cyano-7,7-bis(4-pyrrolidin-1-ylphenyl)hepta-2,4,6-trienoic acid?
The IUPAC name of 2-cyano-7,7-bis(4-pyrrolidin-1-ylphenyl)hepta-2,4,6-trienoic acid (CID 90838298) is 2-cyano-7,7-bis(4-pyrrolidin-1-ylphenyl)hepta-2,4,6-trienoic acid.
What is the SMILES notation for 2-cyano-7,7-bis(4-pyrrolidin-1-ylphenyl)hepta-2,4,6-trienoic acid?
The canonical SMILES for 2-cyano-7,7-bis(4-pyrrolidin-1-ylphenyl)hepta-2,4,6-trienoic acid is N#CC(=CC=CC=C(c1ccc(N2CCCC2)cc1)c1ccc(N2CCCC2)cc1)C(=O)O.
What is the InChIKey of 2-cyano-7,7-bis(4-pyrrolidin-1-ylphenyl)hepta-2,4,6-trienoic acid?
The InChIKey is HTVMDCKNIUAVFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2/c29-21-24(28(32)33)7-1-2-8-27(22-9-13-25(14-10-22)30-17-3-4-18-30)23-11-15-26(16-12-23)31-19-5-6-20-31/h1-2,7-16H,3-6,17-20H2,(H,32,33).
What are the key properties of 2-cyano-7,7-bis(4-pyrrolidin-1-ylphenyl)hepta-2,4,6-trienoic acid?
2-cyano-7,7-bis(4-pyrrolidin-1-ylphenyl)hepta-2,4,6-trienoic acid has a molecular weight of 439.56 g/mol, XLogP of 5.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-7,7-bis(4-pyrrolidin-1-ylphenyl)hepta-2,4,6-trienoic acid is sourced from PubChem (CID 90838298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).