3-(4-chlorophenyl)prop-2-enoic acid;5-phenylpenta-2,4-dienoic acid

C20H17ClO4 — CID 173256953

IUPAC3-(4-chlorophenyl)prop-2-enoic acid;5-phenylpenta-2,4-dienoic acid
SMILESO=C(O)C=CC=Cc1ccccc1.O=C(O)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C11H10O2.C9H7ClO2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10;10-8-4-1-7(2-5-8)3-6-9(11)12/h1-9H,(H,12,13);1-6H,(H,11,12)
InChIKeyCMOVOBIZZQJUCL-UHFFFAOYSA-N
MW356.81 g/mol
LogP4.78
Rot. Bonds5

About 3-(4-chlorophenyl)prop-2-enoic acid;5-phenylpenta-2,4-dienoic acid

3-(4-chlorophenyl)prop-2-enoic acid;5-phenylpenta-2,4-dienoic acid (PubChem CID 173256953) has the molecular formula C20H17ClO4 and a molecular weight of 356.81 g/mol. Its IUPAC name is 3-(4-chlorophenyl)prop-2-enoic acid;5-phenylpenta-2,4-dienoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)prop-2-enoic acid;5-phenylpenta-2,4-dienoic acid
PubChem CID173256953
Molecular FormulaC20H17ClO4
Molecular Weight356.81 g/mol
Exact Mass356.08
IUPAC Name3-(4-chlorophenyl)prop-2-enoic acid;5-phenylpenta-2,4-dienoic acid
SMILESO=C(O)C=CC=Cc1ccccc1.O=C(O)C=Cc1ccc(Cl)cc1
InChIInChI=1S/C11H10O2.C9H7ClO2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10;10-8-4-1-7(2-5-8)3-6-9(11)12/h1-9H,(H,12,13);1-6H,(H,11,12)
InChIKeyCMOVOBIZZQJUCL-UHFFFAOYSA-N
XLogP4.78
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(4-chlorophenyl)prop-2-enoic acid;5-phenylpenta-2,4-dienoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-phenylpenta-2,4-dienoic acid;hydrochloride
CID 173012318
(E)-3-(4-chlorophenyl)prop-2-enoic acid;silver
CID 88781807
ethene;5-phenylpenta-2,4-dienoic acid
CID 161205053
(Z)-3-phenylprop-2-enoic acid
CID 5372954
bis((E)-3-phenylprop-2-enoic acid);zinc
CID 11291345
3-phenylprop-2-enoic acid;hydrobromide
CID 172826551
3-phenylprop-2-enoic acid;hydrofluoride
CID 159150390
CID 131855579
CID 131855579
azane;3-phenylprop-2-enoic acid
CID 66894546
hexa-1,3,5-trienylbenzene;5-phenylpenta-2,4-dienoic acid
CID 87104089
ethane-1,2-diamine;(E)-3-phenylprop-2-enoic acid
CID 141192681
4-ethenylphenol;5-phenylpenta-2,4-dienoic acid
CID 86612192

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)prop-2-enoic acid;5-phenylpenta-2,4-dienoic acid?
The IUPAC name of 3-(4-chlorophenyl)prop-2-enoic acid;5-phenylpenta-2,4-dienoic acid (CID 173256953) is 3-(4-chlorophenyl)prop-2-enoic acid;5-phenylpenta-2,4-dienoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)prop-2-enoic acid;5-phenylpenta-2,4-dienoic acid?
The canonical SMILES for 3-(4-chlorophenyl)prop-2-enoic acid;5-phenylpenta-2,4-dienoic acid is O=C(O)C=CC=Cc1ccccc1.O=C(O)C=Cc1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)prop-2-enoic acid;5-phenylpenta-2,4-dienoic acid?
The InChIKey is CMOVOBIZZQJUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O2.C9H7ClO2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10;10-8-4-1-7(2-5-8)3-6-9(11)12/h1-9H,(H,12,13);1-6H,(H,11,12).
What are the key properties of 3-(4-chlorophenyl)prop-2-enoic acid;5-phenylpenta-2,4-dienoic acid?
3-(4-chlorophenyl)prop-2-enoic acid;5-phenylpenta-2,4-dienoic acid has a molecular weight of 356.81 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)prop-2-enoic acid;5-phenylpenta-2,4-dienoic acid is sourced from PubChem (CID 173256953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).