(2E)-5,5-bis(4-chlorophenyl)penta-2,4-dienoic acid

C17H12Cl2O2 — CID 14347245

IUPAC(2E)-5,5-bis(4-chlorophenyl)penta-2,4-dienoic acid
SMILESO=C(O)/C=C/C=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H12Cl2O2/c18-14-8-4-12(5-9-14)16(2-1-3-17(20)21)13-6-10-15(19)11-7-13/h1-11H,(H,20,21)/b3-1+
InChIKeyIHBUMQTYFYSIHX-HNQUOIGGSA-N
MW319.19 g/mol
LogP5.07
Rot. Bonds4

About (2E)-5,5-bis(4-chlorophenyl)penta-2,4-dienoic acid

(2E)-5,5-bis(4-chlorophenyl)penta-2,4-dienoic acid (PubChem CID 14347245) has the molecular formula C17H12Cl2O2 and a molecular weight of 319.19 g/mol. Its IUPAC name is (2E)-5,5-bis(4-chlorophenyl)penta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E)-5,5-bis(4-chlorophenyl)penta-2,4-dienoic acid
PubChem CID14347245
Molecular FormulaC17H12Cl2O2
Molecular Weight319.19 g/mol
Exact Mass318.02
IUPAC Name(2E)-5,5-bis(4-chlorophenyl)penta-2,4-dienoic acid
SMILESO=C(O)/C=C/C=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C17H12Cl2O2/c18-14-8-4-12(5-9-14)16(2-1-3-17(20)21)13-6-10-15(19)11-7-13/h1-11H,(H,20,21)/b3-1+
InChIKeyIHBUMQTYFYSIHX-HNQUOIGGSA-N
XLogP5.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.19
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5,5-bis[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 76533381
(2E,4Z)-5-pyridin-4-yl-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 86633264
(2E,4Z)-5-chloro-5-(4-fluorophenyl)penta-2,4-dienoic acid
CID 121224628
(2E,4E)-5-phenyl-5-[4-(trifluoromethoxy)phenyl]penta-2,4-dienoic acid
CID 87598874
5-(3-cyano-4-fluorophenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 91066712
2-[(E)-[(2E)-1,5,5-tris(4-chlorophenyl)penta-2,4-dienylidene]amino]guanidine
CID 5475348
5-[4-(pentafluoro-λ6-sulfanyl)phenyl]-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 91222081
5,5-bis(3-fluorophenyl)penta-2,4-dienoic acid
CID 54369783
9,9-bis(4-chlorophenyl)-5-hydroxy-3-oxonona-6,8-dienoic acid
CID 173356195
5-(4-methylsulfanylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 90829348
(2E,4Z)-2-(3,4-dichlorophenyl)hexa-2,4-dienedioic acid
CID 89389823
5-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]penta-2,4-dienoic acid
CID 91357045

Frequently Asked Questions

What is the IUPAC name of (2E)-5,5-bis(4-chlorophenyl)penta-2,4-dienoic acid?
The IUPAC name of (2E)-5,5-bis(4-chlorophenyl)penta-2,4-dienoic acid (CID 14347245) is (2E)-5,5-bis(4-chlorophenyl)penta-2,4-dienoic acid.
What is the SMILES notation for (2E)-5,5-bis(4-chlorophenyl)penta-2,4-dienoic acid?
The canonical SMILES for (2E)-5,5-bis(4-chlorophenyl)penta-2,4-dienoic acid is O=C(O)/C=C/C=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of (2E)-5,5-bis(4-chlorophenyl)penta-2,4-dienoic acid?
The InChIKey is IHBUMQTYFYSIHX-HNQUOIGGSA-N. The full InChI is InChI=1S/C17H12Cl2O2/c18-14-8-4-12(5-9-14)16(2-1-3-17(20)21)13-6-10-15(19)11-7-13/h1-11H,(H,20,21)/b3-1+.
What are the key properties of (2E)-5,5-bis(4-chlorophenyl)penta-2,4-dienoic acid?
(2E)-5,5-bis(4-chlorophenyl)penta-2,4-dienoic acid has a molecular weight of 319.19 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-5,5-bis(4-chlorophenyl)penta-2,4-dienoic acid is sourced from PubChem (CID 14347245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).