2-[5-(4-chlorophenyl)-2-methylphenyl]-5-(1,3-dioxolan-2-ylmethyl)-3-hydroxycyclohex-2-en-1-one

C23H23ClO4 — CID 58079300

IUPAC2-[5-(4-chlorophenyl)-2-methylphenyl]-5-(1,3-dioxolan-2-ylmethyl)-3-hydroxycyclohex-2-en-1-one
SMILESCc1ccc(-c2ccc(Cl)cc2)cc1C1=C(O)CC(CC2OCCO2)CC1=O
InChIInChI=1S/C23H23ClO4/c1-14-2-3-17(16-4-6-18(24)7-5-16)13-19(14)23-20(25)10-15(11-21(23)26)12-22-27-8-9-28-22/h2-7,13,15,22,25H,8-12H2,1H3
InChIKeyTWBNGTZVFNHRJY-UHFFFAOYSA-N
MW398.89 g/mol
LogP5.33
Rot. Bonds4

About 2-[5-(4-chlorophenyl)-2-methylphenyl]-5-(1,3-dioxolan-2-ylmethyl)-3-hydroxycyclohex-2-en-1-one

2-[5-(4-chlorophenyl)-2-methylphenyl]-5-(1,3-dioxolan-2-ylmethyl)-3-hydroxycyclohex-2-en-1-one (PubChem CID 58079300) has the molecular formula C23H23ClO4 and a molecular weight of 398.89 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-2-methylphenyl]-5-(1,3-dioxolan-2-ylmethyl)-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-2-methylphenyl]-5-(1,3-dioxolan-2-ylmethyl)-3-hydroxycyclohex-2-en-1-one
PubChem CID58079300
Molecular FormulaC23H23ClO4
Molecular Weight398.89 g/mol
Exact Mass398.13
IUPAC Name2-[5-(4-chlorophenyl)-2-methylphenyl]-5-(1,3-dioxolan-2-ylmethyl)-3-hydroxycyclohex-2-en-1-one
SMILESCc1ccc(-c2ccc(Cl)cc2)cc1C1=C(O)CC(CC2OCCO2)CC1=O
InChIInChI=1S/C23H23ClO4/c1-14-2-3-17(16-4-6-18(24)7-5-16)13-19(14)23-20(25)10-15(11-21(23)26)12-22-27-8-9-28-22/h2-7,13,15,22,25H,8-12H2,1H3
InChIKeyTWBNGTZVFNHRJY-UHFFFAOYSA-N
XLogP5.33
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.89
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[5-(4-chlorophenyl)-2-methylphenyl]-5-(1,3-dioxolan-2-ylmethyl)-3-hydroxycyclohex-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-[5-(4-chlorophenyl)-2-methylphenyl]-5-(1,3-dioxolan-2-ylmethyl)-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-[5-(4-chlorophenyl)-2-methylphenyl]-5-(1,3-dioxolan-2-ylmethyl)-3-hydroxycyclohex-2-en-1-one (CID 58079300) is 2-[5-(4-chlorophenyl)-2-methylphenyl]-5-(1,3-dioxolan-2-ylmethyl)-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-2-methylphenyl]-5-(1,3-dioxolan-2-ylmethyl)-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-[5-(4-chlorophenyl)-2-methylphenyl]-5-(1,3-dioxolan-2-ylmethyl)-3-hydroxycyclohex-2-en-1-one is Cc1ccc(-c2ccc(Cl)cc2)cc1C1=C(O)CC(CC2OCCO2)CC1=O.
What is the InChIKey of 2-[5-(4-chlorophenyl)-2-methylphenyl]-5-(1,3-dioxolan-2-ylmethyl)-3-hydroxycyclohex-2-en-1-one?
The InChIKey is TWBNGTZVFNHRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClO4/c1-14-2-3-17(16-4-6-18(24)7-5-16)13-19(14)23-20(25)10-15(11-21(23)26)12-22-27-8-9-28-22/h2-7,13,15,22,25H,8-12H2,1H3.
What are the key properties of 2-[5-(4-chlorophenyl)-2-methylphenyl]-5-(1,3-dioxolan-2-ylmethyl)-3-hydroxycyclohex-2-en-1-one?
2-[5-(4-chlorophenyl)-2-methylphenyl]-5-(1,3-dioxolan-2-ylmethyl)-3-hydroxycyclohex-2-en-1-one has a molecular weight of 398.89 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)-2-methylphenyl]-5-(1,3-dioxolan-2-ylmethyl)-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 58079300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).