(2E,4E,6E)-2-cyano-7-[2-(4-oxobutyl)-4-pyrrolidin-1-ylphenyl]hepta-2,4,6-trienoic acid

C22H24N2O3 — CID 88907107

IUPAC(2E,4E,6E)-2-cyano-7-[2-(4-oxobutyl)-4-pyrrolidin-1-ylphenyl]hepta-2,4,6-trienoic acid
SMILESN#C/C(=C\C=C\C=C\c1ccc(N2CCCC2)cc1CCCC=O)C(=O)O
InChIInChI=1S/C22H24N2O3/c23-17-20(22(26)27)10-3-1-2-8-18-11-12-21(24-13-5-6-14-24)16-19(18)9-4-7-15-25/h1-3,8,10-12,15-16H,4-7,9,13-14H2,(H,26,27)/b3-1+,8-2+,20-10+
InChIKeyYLGCXFFDHKKEBP-KRRATQMJSA-N
MW364.45 g/mol
LogP3.91
Rot. Bonds9

About (2E,4E,6E)-2-cyano-7-[2-(4-oxobutyl)-4-pyrrolidin-1-ylphenyl]hepta-2,4,6-trienoic acid

(2E,4E,6E)-2-cyano-7-[2-(4-oxobutyl)-4-pyrrolidin-1-ylphenyl]hepta-2,4,6-trienoic acid (PubChem CID 88907107) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is (2E,4E,6E)-2-cyano-7-[2-(4-oxobutyl)-4-pyrrolidin-1-ylphenyl]hepta-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6E)-2-cyano-7-[2-(4-oxobutyl)-4-pyrrolidin-1-ylphenyl]hepta-2,4,6-trienoic acid
PubChem CID88907107
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name(2E,4E,6E)-2-cyano-7-[2-(4-oxobutyl)-4-pyrrolidin-1-ylphenyl]hepta-2,4,6-trienoic acid
SMILESN#C/C(=C\C=C\C=C\c1ccc(N2CCCC2)cc1CCCC=O)C(=O)O
InChIInChI=1S/C22H24N2O3/c23-17-20(22(26)27)10-3-1-2-8-18-11-12-21(24-13-5-6-14-24)16-19(18)9-4-7-15-25/h1-3,8,10-12,15-16H,4-7,9,13-14H2,(H,26,27)/b3-1+,8-2+,20-10+
InChIKeyYLGCXFFDHKKEBP-KRRATQMJSA-N
XLogP3.91
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.91
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': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E,4E)-2-cyano-5-[2-(4-oxobutyl)-4-piperidin-1-ylphenyl]penta-2,4-dienoic acid
CID 88907108
2-cyano-7,7-bis(4-pyrrolidin-1-ylphenyl)hepta-2,4,6-trienoic acid
CID 90838298
2-cyano-7-(2,4-diformamidophenyl)hepta-2,4,6-trienoic acid
CID 54407635
(E)-2-cyano-3-(4-pyrrolidin-1-ylphenyl)prop-2-enoic acid
CID 71667419
(2E,4E,6E)-2-cyano-7-(furan-3-yl)hepta-2,4,6-trienoic acid
CID 19772771
(2E,4E,6E)-2-cyano-7-thiophen-3-ylhepta-2,4,6-trienoic acid
CID 19772826
2-cyano-5-(2,4-diformamidophenyl)penta-2,4-dienoic acid
CID 54053428
(2E,4E,6E)-2-cyano-7-(1-methylpyrrol-2-yl)hepta-2,4,6-trienoic acid
CID 19772780
4-(azepan-1-yl)-2-ethylbenzonitrile
CID 84692086
2-benzoyl-3-(4-piperidin-1-ylphenyl)prop-2-enenitrile
CID 3977368
2-cyano-5-[1-(4-hexylphenyl)-2,3-dihydroindol-5-yl]penta-2,4-dienoic acid
CID 91260674
2-chloro-4-pyrrolidin-1-ylbenzaldehyde
CID 7148620

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E)-2-cyano-7-[2-(4-oxobutyl)-4-pyrrolidin-1-ylphenyl]hepta-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6E)-2-cyano-7-[2-(4-oxobutyl)-4-pyrrolidin-1-ylphenyl]hepta-2,4,6-trienoic acid (CID 88907107) is (2E,4E,6E)-2-cyano-7-[2-(4-oxobutyl)-4-pyrrolidin-1-ylphenyl]hepta-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6E)-2-cyano-7-[2-(4-oxobutyl)-4-pyrrolidin-1-ylphenyl]hepta-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6E)-2-cyano-7-[2-(4-oxobutyl)-4-pyrrolidin-1-ylphenyl]hepta-2,4,6-trienoic acid is N#C/C(=C\C=C\C=C\c1ccc(N2CCCC2)cc1CCCC=O)C(=O)O.
What is the InChIKey of (2E,4E,6E)-2-cyano-7-[2-(4-oxobutyl)-4-pyrrolidin-1-ylphenyl]hepta-2,4,6-trienoic acid?
The InChIKey is YLGCXFFDHKKEBP-KRRATQMJSA-N. The full InChI is InChI=1S/C22H24N2O3/c23-17-20(22(26)27)10-3-1-2-8-18-11-12-21(24-13-5-6-14-24)16-19(18)9-4-7-15-25/h1-3,8,10-12,15-16H,4-7,9,13-14H2,(H,26,27)/b3-1+,8-2+,20-10+.
What are the key properties of (2E,4E,6E)-2-cyano-7-[2-(4-oxobutyl)-4-pyrrolidin-1-ylphenyl]hepta-2,4,6-trienoic acid?
(2E,4E,6E)-2-cyano-7-[2-(4-oxobutyl)-4-pyrrolidin-1-ylphenyl]hepta-2,4,6-trienoic acid has a molecular weight of 364.45 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-2-cyano-7-[2-(4-oxobutyl)-4-pyrrolidin-1-ylphenyl]hepta-2,4,6-trienoic acid is sourced from PubChem (CID 88907107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).