4-[(1E,4E)-5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzoic acid

C20H19NO3 — CID 52936701

IUPAC4-[(1E,4E)-5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzoic acid
SMILESCN(C)c1ccc(/C=C/C(=O)/C=C/c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C20H19NO3/c1-21(2)18-11-5-16(6-12-18)8-14-19(22)13-7-15-3-9-17(10-4-15)20(23)24/h3-14H,1-2H3,(H,23,24)/b13-7+,14-8+
InChIKeyPWARUXTVJIUXHS-FNCQTZNRSA-N
MW321.38 g/mol
LogP3.75
Rot. Bonds6

About 4-[(1E,4E)-5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzoic acid

4-[(1E,4E)-5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzoic acid (PubChem CID 52936701) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 4-[(1E,4E)-5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzoic acid.

Molecular Properties

Compound Name4-[(1E,4E)-5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzoic acid
PubChem CID52936701
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name4-[(1E,4E)-5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzoic acid
SMILESCN(C)c1ccc(/C=C/C(=O)/C=C/c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C20H19NO3/c1-21(2)18-11-5-16(6-12-18)8-14-19(22)13-7-15-3-9-17(10-4-15)20(23)24/h3-14H,1-2H3,(H,23,24)/b13-7+,14-8+
InChIKeyPWARUXTVJIUXHS-FNCQTZNRSA-N
XLogP3.75
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(1E,4E)-5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzoic acid?
The IUPAC name of 4-[(1E,4E)-5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzoic acid (CID 52936701) is 4-[(1E,4E)-5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzoic acid.
What is the SMILES notation for 4-[(1E,4E)-5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzoic acid?
The canonical SMILES for 4-[(1E,4E)-5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzoic acid is CN(C)c1ccc(/C=C/C(=O)/C=C/c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(1E,4E)-5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzoic acid?
The InChIKey is PWARUXTVJIUXHS-FNCQTZNRSA-N. The full InChI is InChI=1S/C20H19NO3/c1-21(2)18-11-5-16(6-12-18)8-14-19(22)13-7-15-3-9-17(10-4-15)20(23)24/h3-14H,1-2H3,(H,23,24)/b13-7+,14-8+.
What are the key properties of 4-[(1E,4E)-5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzoic acid?
4-[(1E,4E)-5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzoic acid has a molecular weight of 321.38 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,4E)-5-[4-(dimethylamino)phenyl]-3-oxopenta-1,4-dienyl]benzoic acid is sourced from PubChem (CID 52936701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).