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

C24H25ClO4 — CID 58079325

IUPAC2-[5-(4-chlorophenyl)-2-ethylphenyl]-5-(1,3-dioxolan-2-ylmethyl)-3-hydroxycyclohex-2-en-1-one
SMILESCCc1ccc(-c2ccc(Cl)cc2)cc1C1=C(O)CC(CC2OCCO2)CC1=O
InChIInChI=1S/C24H25ClO4/c1-2-16-3-4-18(17-5-7-19(25)8-6-17)14-20(16)24-21(26)11-15(12-22(24)27)13-23-28-9-10-29-23/h3-8,14-15,23,26H,2,9-13H2,1H3
InChIKeyZSQOCKPWAGXDIQ-UHFFFAOYSA-N
MW412.91 g/mol
LogP5.58
Rot. Bonds5

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

2-[5-(4-chlorophenyl)-2-ethylphenyl]-5-(1,3-dioxolan-2-ylmethyl)-3-hydroxycyclohex-2-en-1-one (PubChem CID 58079325) has the molecular formula C24H25ClO4 and a molecular weight of 412.91 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)-2-ethylphenyl]-5-(1,3-dioxolan-2-ylmethyl)-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)-2-ethylphenyl]-5-(1,3-dioxolan-2-ylmethyl)-3-hydroxycyclohex-2-en-1-one
PubChem CID58079325
Molecular FormulaC24H25ClO4
Molecular Weight412.91 g/mol
Exact Mass412.14
IUPAC Name2-[5-(4-chlorophenyl)-2-ethylphenyl]-5-(1,3-dioxolan-2-ylmethyl)-3-hydroxycyclohex-2-en-1-one
SMILESCCc1ccc(-c2ccc(Cl)cc2)cc1C1=C(O)CC(CC2OCCO2)CC1=O
InChIInChI=1S/C24H25ClO4/c1-2-16-3-4-18(17-5-7-19(25)8-6-17)14-20(16)24-21(26)11-15(12-22(24)27)13-23-28-9-10-29-23/h3-8,14-15,23,26H,2,9-13H2,1H3
InChIKeyZSQOCKPWAGXDIQ-UHFFFAOYSA-N
XLogP5.58
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.91
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)-2-ethylphenyl]-5-(1,3-dioxolan-2-ylmethyl)-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 2-[5-(4-chlorophenyl)-2-ethylphenyl]-5-(1,3-dioxolan-2-ylmethyl)-3-hydroxycyclohex-2-en-1-one (CID 58079325) is 2-[5-(4-chlorophenyl)-2-ethylphenyl]-5-(1,3-dioxolan-2-ylmethyl)-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 2-[5-(4-chlorophenyl)-2-ethylphenyl]-5-(1,3-dioxolan-2-ylmethyl)-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 2-[5-(4-chlorophenyl)-2-ethylphenyl]-5-(1,3-dioxolan-2-ylmethyl)-3-hydroxycyclohex-2-en-1-one is CCc1ccc(-c2ccc(Cl)cc2)cc1C1=C(O)CC(CC2OCCO2)CC1=O.
What is the InChIKey of 2-[5-(4-chlorophenyl)-2-ethylphenyl]-5-(1,3-dioxolan-2-ylmethyl)-3-hydroxycyclohex-2-en-1-one?
The InChIKey is ZSQOCKPWAGXDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClO4/c1-2-16-3-4-18(17-5-7-19(25)8-6-17)14-20(16)24-21(26)11-15(12-22(24)27)13-23-28-9-10-29-23/h3-8,14-15,23,26H,2,9-13H2,1H3.
What are the key properties of 2-[5-(4-chlorophenyl)-2-ethylphenyl]-5-(1,3-dioxolan-2-ylmethyl)-3-hydroxycyclohex-2-en-1-one?
2-[5-(4-chlorophenyl)-2-ethylphenyl]-5-(1,3-dioxolan-2-ylmethyl)-3-hydroxycyclohex-2-en-1-one has a molecular weight of 412.91 g/mol, XLogP of 5.58, 5 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-ethylphenyl]-5-(1,3-dioxolan-2-ylmethyl)-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 58079325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).