(2E,4E)-5-(3,4-dichlorophenyl)-3-phenylpenta-2,4-dienoic acid

C17H12Cl2O2 — CID 18419397

IUPAC(2E,4E)-5-(3,4-dichlorophenyl)-3-phenylpenta-2,4-dienoic acid
SMILESO=C(O)/C=C(\C=C\c1ccc(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C17H12Cl2O2/c18-15-9-7-12(10-16(15)19)6-8-14(11-17(20)21)13-4-2-1-3-5-13/h1-11H,(H,20,21)/b8-6+,14-11+
InChIKeyLOPIGQCCAFOZLD-SIGMCMEVSA-N
MW319.19 g/mol
LogP5.17
Rot. Bonds4

About (2E,4E)-5-(3,4-dichlorophenyl)-3-phenylpenta-2,4-dienoic acid

(2E,4E)-5-(3,4-dichlorophenyl)-3-phenylpenta-2,4-dienoic acid (PubChem CID 18419397) has the molecular formula C17H12Cl2O2 and a molecular weight of 319.19 g/mol. Its IUPAC name is (2E,4E)-5-(3,4-dichlorophenyl)-3-phenylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name(2E,4E)-5-(3,4-dichlorophenyl)-3-phenylpenta-2,4-dienoic acid
PubChem CID18419397
Molecular FormulaC17H12Cl2O2
Molecular Weight319.19 g/mol
Exact Mass318.02
IUPAC Name(2E,4E)-5-(3,4-dichlorophenyl)-3-phenylpenta-2,4-dienoic acid
SMILESO=C(O)/C=C(\C=C\c1ccc(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C17H12Cl2O2/c18-15-9-7-12(10-16(15)19)6-8-14(11-17(20)21)13-4-2-1-3-5-13/h1-11H,(H,20,21)/b8-6+,14-11+
InChIKeyLOPIGQCCAFOZLD-SIGMCMEVSA-N
XLogP5.17
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 ≤ 55.17
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

phenacyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 2528340
(E)-1-(4-aminophenyl)-3-(3,4-dichlorophenyl)prop-2-en-1-one
CID 12051019
sodium 3-(3,4-dichlorophenyl)prop-2-enoate
CID 69303958
3-(3-chloro-4-methylsulfanylphenyl)-1-phenylprop-2-en-1-one
CID 54163165
(2Z,4E)-3-phenylhexa-2,4-dienoic acid
CID 10397589
(E)-N-benzyl-3-(3,4-dichlorophenyl)prop-2-enamide
CID 898158
N-(2-benzoyl-4-chlorophenyl)-3-(3,4-dichlorophenyl)prop-2-enamide
CID 4184511
(E)-1-(3,4-dichlorophenyl)-4-methylpent-1-en-3-one
CID 6284815
(E)-1-(3,4-dichlorophenyl)-4,4-dimethylpent-1-en-3-one
CID 5364987
(Z)-3-(3,4-dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 54602092
[4-[(3,4-dichlorophenyl)methylideneamino]phenyl]-phenylmethanone
CID 10784299
(E)-3-(2,4-dichloroquinolin-6-yl)prop-2-enoic acid
CID 170319853

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(3,4-dichlorophenyl)-3-phenylpenta-2,4-dienoic acid?
The IUPAC name of (2E,4E)-5-(3,4-dichlorophenyl)-3-phenylpenta-2,4-dienoic acid (CID 18419397) is (2E,4E)-5-(3,4-dichlorophenyl)-3-phenylpenta-2,4-dienoic acid.
What is the SMILES notation for (2E,4E)-5-(3,4-dichlorophenyl)-3-phenylpenta-2,4-dienoic acid?
The canonical SMILES for (2E,4E)-5-(3,4-dichlorophenyl)-3-phenylpenta-2,4-dienoic acid is O=C(O)/C=C(\C=C\c1ccc(Cl)c(Cl)c1)c1ccccc1.
What is the InChIKey of (2E,4E)-5-(3,4-dichlorophenyl)-3-phenylpenta-2,4-dienoic acid?
The InChIKey is LOPIGQCCAFOZLD-SIGMCMEVSA-N. The full InChI is InChI=1S/C17H12Cl2O2/c18-15-9-7-12(10-16(15)19)6-8-14(11-17(20)21)13-4-2-1-3-5-13/h1-11H,(H,20,21)/b8-6+,14-11+.
What are the key properties of (2E,4E)-5-(3,4-dichlorophenyl)-3-phenylpenta-2,4-dienoic acid?
(2E,4E)-5-(3,4-dichlorophenyl)-3-phenylpenta-2,4-dienoic acid has a molecular weight of 319.19 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(3,4-dichlorophenyl)-3-phenylpenta-2,4-dienoic acid is sourced from PubChem (CID 18419397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).