5-cyano-2-[[(2E,4Z,6Z,7Z)-6-ethylidene-5-methyldeca-2,4,7-trien-9-ynoyl]amino]benzoic acid

C21H18N2O3 — CID 142865663

IUPAC5-cyano-2-[[(2E,4Z,6Z,7Z)-6-ethylidene-5-methyldeca-2,4,7-trien-9-ynoyl]amino]benzoic acid
SMILESC#C/C=C\C(=C\C)\C(C)=C/C=C/C(=O)Nc1ccc(C#N)cc1C(=O)O
InChIInChI=1S/C21H18N2O3/c1-4-6-9-17(5-2)15(3)8-7-10-20(24)23-19-12-11-16(14-22)13-18(19)21(25)26/h1,5-13H,2-3H3,(H,23,24)(H,25,26)/b9-6-,10-7+,15-8-,17-5-
InChIKeyHPHOWWFXEYVHSB-QMBUTCGVSA-N
MW346.39 g/mol
LogP3.83
Rot. Bonds6

About 5-cyano-2-[[(2E,4Z,6Z,7Z)-6-ethylidene-5-methyldeca-2,4,7-trien-9-ynoyl]amino]benzoic acid

5-cyano-2-[[(2E,4Z,6Z,7Z)-6-ethylidene-5-methyldeca-2,4,7-trien-9-ynoyl]amino]benzoic acid (PubChem CID 142865663) has the molecular formula C21H18N2O3 and a molecular weight of 346.39 g/mol. Its IUPAC name is 5-cyano-2-[[(2E,4Z,6Z,7Z)-6-ethylidene-5-methyldeca-2,4,7-trien-9-ynoyl]amino]benzoic acid.

Molecular Properties

Compound Name5-cyano-2-[[(2E,4Z,6Z,7Z)-6-ethylidene-5-methyldeca-2,4,7-trien-9-ynoyl]amino]benzoic acid
PubChem CID142865663
Molecular FormulaC21H18N2O3
Molecular Weight346.39 g/mol
Exact Mass346.13
IUPAC Name5-cyano-2-[[(2E,4Z,6Z,7Z)-6-ethylidene-5-methyldeca-2,4,7-trien-9-ynoyl]amino]benzoic acid
SMILESC#C/C=C\C(=C\C)\C(C)=C/C=C/C(=O)Nc1ccc(C#N)cc1C(=O)O
InChIInChI=1S/C21H18N2O3/c1-4-6-9-17(5-2)15(3)8-7-10-20(24)23-19-12-11-16(14-22)13-18(19)21(25)26/h1,5-13H,2-3H3,(H,23,24)(H,25,26)/b9-6-,10-7+,15-8-,17-5-
InChIKeyHPHOWWFXEYVHSB-QMBUTCGVSA-N
XLogP3.83
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-cyano-2-[[(2E,4E)-5-hydroxy-2-methylhepta-2,4,6-trienoyl]amino]benzoic acid
CID 142866057
5-bromo-2-[[(E)-pent-2-en-4-ynoyl]amino]benzoic acid;ethane;3-methoxyprop-1-ene
CID 142865861
5-cyano-2-(cyclopentylamino)benzoic acid
CID 22467532
5-bromo-2-[(4-cyanobenzoyl)amino]benzoic acid
CID 45434103
5-cyano-2-[[(E)-2-nitroethenyl]amino]benzoic acid
CID 126666656
4-cyano-2-(methylamino)benzoic acid
CID 130869011
5-cyano-2-[[(2E)-2-[(5-methyl-1,3-dioxol-4-yl)methylidene]but-3-enoyl]amino]benzoic acid
CID 142865583
5-acetamido-2-[[(E)-2-cyanoethenyl]amino]benzoic acid
CID 135236730
5-cyano-2-[[4-(propylsulfamoyl)benzoyl]amino]benzoic acid
CID 142865977
5-cyano-2-formylbenzoic acid
CID 130827836
2-[(3-chloro-2-hydroxypropyl)amino]-5-cyanobenzoic acid
CID 168638081
N-(4-cyano-2-fluorophenyl)acetamide
CID 11344323

Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-[[(2E,4Z,6Z,7Z)-6-ethylidene-5-methyldeca-2,4,7-trien-9-ynoyl]amino]benzoic acid?
The IUPAC name of 5-cyano-2-[[(2E,4Z,6Z,7Z)-6-ethylidene-5-methyldeca-2,4,7-trien-9-ynoyl]amino]benzoic acid (CID 142865663) is 5-cyano-2-[[(2E,4Z,6Z,7Z)-6-ethylidene-5-methyldeca-2,4,7-trien-9-ynoyl]amino]benzoic acid.
What is the SMILES notation for 5-cyano-2-[[(2E,4Z,6Z,7Z)-6-ethylidene-5-methyldeca-2,4,7-trien-9-ynoyl]amino]benzoic acid?
The canonical SMILES for 5-cyano-2-[[(2E,4Z,6Z,7Z)-6-ethylidene-5-methyldeca-2,4,7-trien-9-ynoyl]amino]benzoic acid is C#C/C=C\C(=C\C)\C(C)=C/C=C/C(=O)Nc1ccc(C#N)cc1C(=O)O.
What is the InChIKey of 5-cyano-2-[[(2E,4Z,6Z,7Z)-6-ethylidene-5-methyldeca-2,4,7-trien-9-ynoyl]amino]benzoic acid?
The InChIKey is HPHOWWFXEYVHSB-QMBUTCGVSA-N. The full InChI is InChI=1S/C21H18N2O3/c1-4-6-9-17(5-2)15(3)8-7-10-20(24)23-19-12-11-16(14-22)13-18(19)21(25)26/h1,5-13H,2-3H3,(H,23,24)(H,25,26)/b9-6-,10-7+,15-8-,17-5-.
What are the key properties of 5-cyano-2-[[(2E,4Z,6Z,7Z)-6-ethylidene-5-methyldeca-2,4,7-trien-9-ynoyl]amino]benzoic acid?
5-cyano-2-[[(2E,4Z,6Z,7Z)-6-ethylidene-5-methyldeca-2,4,7-trien-9-ynoyl]amino]benzoic acid has a molecular weight of 346.39 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-[[(2E,4Z,6Z,7Z)-6-ethylidene-5-methyldeca-2,4,7-trien-9-ynoyl]amino]benzoic acid is sourced from PubChem (CID 142865663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).