2-[3-(4-chlorophenyl)-2,6-dimethylphenyl]-3-hydroxy-1-(1-hydroxy-4-methoxycyclohexyl)prop-2-en-1-one

C24H27ClO4 — CID 173308533

IUPAC2-[3-(4-chlorophenyl)-2,6-dimethylphenyl]-3-hydroxy-1-(1-hydroxy-4-methoxycyclohexyl)prop-2-en-1-one
SMILESCOC1CCC(O)(C(=O)C(=CO)c2c(C)ccc(-c3ccc(Cl)cc3)c2C)CC1
InChIInChI=1S/C24H27ClO4/c1-15-4-9-20(17-5-7-18(25)8-6-17)16(2)22(15)21(14-26)23(27)24(28)12-10-19(29-3)11-13-24/h4-9,14,19,26,28H,10-13H2,1-3H3
InChIKeyZTVVUZDBDKMKPQ-UHFFFAOYSA-N
MW414.93 g/mol
LogP5.41
Rot. Bonds5

About 2-[3-(4-chlorophenyl)-2,6-dimethylphenyl]-3-hydroxy-1-(1-hydroxy-4-methoxycyclohexyl)prop-2-en-1-one

2-[3-(4-chlorophenyl)-2,6-dimethylphenyl]-3-hydroxy-1-(1-hydroxy-4-methoxycyclohexyl)prop-2-en-1-one (PubChem CID 173308533) has the molecular formula C24H27ClO4 and a molecular weight of 414.93 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-2,6-dimethylphenyl]-3-hydroxy-1-(1-hydroxy-4-methoxycyclohexyl)prop-2-en-1-one.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-2,6-dimethylphenyl]-3-hydroxy-1-(1-hydroxy-4-methoxycyclohexyl)prop-2-en-1-one
PubChem CID173308533
Molecular FormulaC24H27ClO4
Molecular Weight414.93 g/mol
Exact Mass414.16
IUPAC Name2-[3-(4-chlorophenyl)-2,6-dimethylphenyl]-3-hydroxy-1-(1-hydroxy-4-methoxycyclohexyl)prop-2-en-1-one
SMILESCOC1CCC(O)(C(=O)C(=CO)c2c(C)ccc(-c3ccc(Cl)cc3)c2C)CC1
InChIInChI=1S/C24H27ClO4/c1-15-4-9-20(17-5-7-18(25)8-6-17)16(2)22(15)21(14-26)23(27)24(28)12-10-19(29-3)11-13-24/h4-9,14,19,26,28H,10-13H2,1-3H3
InChIKeyZTVVUZDBDKMKPQ-UHFFFAOYSA-N
XLogP5.41
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.93
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[3-(4-chlorophenyl)-2,6-dimethylphenyl]-3-hydroxy-1-(1-hydroxy-4-methoxycyclohexyl)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 2-[3-(4-chlorophenyl)-2,6-dimethylphenyl]-3-hydroxy-1-(1-hydroxy-4-methoxycyclohexyl)prop-2-en-1-one?
The IUPAC name of 2-[3-(4-chlorophenyl)-2,6-dimethylphenyl]-3-hydroxy-1-(1-hydroxy-4-methoxycyclohexyl)prop-2-en-1-one (CID 173308533) is 2-[3-(4-chlorophenyl)-2,6-dimethylphenyl]-3-hydroxy-1-(1-hydroxy-4-methoxycyclohexyl)prop-2-en-1-one.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-2,6-dimethylphenyl]-3-hydroxy-1-(1-hydroxy-4-methoxycyclohexyl)prop-2-en-1-one?
The canonical SMILES for 2-[3-(4-chlorophenyl)-2,6-dimethylphenyl]-3-hydroxy-1-(1-hydroxy-4-methoxycyclohexyl)prop-2-en-1-one is COC1CCC(O)(C(=O)C(=CO)c2c(C)ccc(-c3ccc(Cl)cc3)c2C)CC1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-2,6-dimethylphenyl]-3-hydroxy-1-(1-hydroxy-4-methoxycyclohexyl)prop-2-en-1-one?
The InChIKey is ZTVVUZDBDKMKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClO4/c1-15-4-9-20(17-5-7-18(25)8-6-17)16(2)22(15)21(14-26)23(27)24(28)12-10-19(29-3)11-13-24/h4-9,14,19,26,28H,10-13H2,1-3H3.
What are the key properties of 2-[3-(4-chlorophenyl)-2,6-dimethylphenyl]-3-hydroxy-1-(1-hydroxy-4-methoxycyclohexyl)prop-2-en-1-one?
2-[3-(4-chlorophenyl)-2,6-dimethylphenyl]-3-hydroxy-1-(1-hydroxy-4-methoxycyclohexyl)prop-2-en-1-one has a molecular weight of 414.93 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-2,6-dimethylphenyl]-3-hydroxy-1-(1-hydroxy-4-methoxycyclohexyl)prop-2-en-1-one is sourced from PubChem (CID 173308533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).