1-(3,4-dichlorophenyl)-3-[2-hydroxy-4-(3-methylbuta-1,3-dienoxy)phenyl]prop-2-en-1-one

C20H16Cl2O3 — CID 175400794

IUPAC1-(3,4-dichlorophenyl)-3-[2-hydroxy-4-(3-methylbuta-1,3-dienoxy)phenyl]prop-2-en-1-one
SMILESC=C(C)C=COc1ccc(C=CC(=O)c2ccc(Cl)c(Cl)c2)c(O)c1
InChIInChI=1S/C20H16Cl2O3/c1-13(2)9-10-25-16-6-3-14(20(24)12-16)5-8-19(23)15-4-7-17(21)18(22)11-15/h3-12,24H,1H2,2H3
InChIKeyRFCDNGCRJLMEJQ-UHFFFAOYSA-N
MW375.25 g/mol
LogP6.06
Rot. Bonds6

About 1-(3,4-dichlorophenyl)-3-[2-hydroxy-4-(3-methylbuta-1,3-dienoxy)phenyl]prop-2-en-1-one

1-(3,4-dichlorophenyl)-3-[2-hydroxy-4-(3-methylbuta-1,3-dienoxy)phenyl]prop-2-en-1-one (PubChem CID 175400794) has the molecular formula C20H16Cl2O3 and a molecular weight of 375.25 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[2-hydroxy-4-(3-methylbuta-1,3-dienoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[2-hydroxy-4-(3-methylbuta-1,3-dienoxy)phenyl]prop-2-en-1-one
PubChem CID175400794
Molecular FormulaC20H16Cl2O3
Molecular Weight375.25 g/mol
Exact Mass374.05
IUPAC Name1-(3,4-dichlorophenyl)-3-[2-hydroxy-4-(3-methylbuta-1,3-dienoxy)phenyl]prop-2-en-1-one
SMILESC=C(C)C=COc1ccc(C=CC(=O)c2ccc(Cl)c(Cl)c2)c(O)c1
InChIInChI=1S/C20H16Cl2O3/c1-13(2)9-10-25-16-6-3-14(20(24)12-16)5-8-19(23)15-4-7-17(21)18(22)11-15/h3-12,24H,1H2,2H3
InChIKeyRFCDNGCRJLMEJQ-UHFFFAOYSA-N
XLogP6.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.25
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-(3,4-dichlorophenyl)-3-[2-hydroxy-4-(3-methylbuta-1,3-dienoxy)phenyl]prop-2-en-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[2-hydroxy-4-(3-methylbuta-1,3-dienoxy)phenyl]prop-2-en-1-one?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[2-hydroxy-4-(3-methylbuta-1,3-dienoxy)phenyl]prop-2-en-1-one (CID 175400794) is 1-(3,4-dichlorophenyl)-3-[2-hydroxy-4-(3-methylbuta-1,3-dienoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[2-hydroxy-4-(3-methylbuta-1,3-dienoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[2-hydroxy-4-(3-methylbuta-1,3-dienoxy)phenyl]prop-2-en-1-one is C=C(C)C=COc1ccc(C=CC(=O)c2ccc(Cl)c(Cl)c2)c(O)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[2-hydroxy-4-(3-methylbuta-1,3-dienoxy)phenyl]prop-2-en-1-one?
The InChIKey is RFCDNGCRJLMEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2O3/c1-13(2)9-10-25-16-6-3-14(20(24)12-16)5-8-19(23)15-4-7-17(21)18(22)11-15/h3-12,24H,1H2,2H3.
What are the key properties of 1-(3,4-dichlorophenyl)-3-[2-hydroxy-4-(3-methylbuta-1,3-dienoxy)phenyl]prop-2-en-1-one?
1-(3,4-dichlorophenyl)-3-[2-hydroxy-4-(3-methylbuta-1,3-dienoxy)phenyl]prop-2-en-1-one has a molecular weight of 375.25 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[2-hydroxy-4-(3-methylbuta-1,3-dienoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 175400794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).