4-[5-(4-chlorophenyl)-2-methylphenyl]-5-hydroxybicyclo[5.2.2]undec-4-en-3-one

C24H25ClO2 — CID 77179631

IUPAC4-[5-(4-chlorophenyl)-2-methylphenyl]-5-hydroxybicyclo[5.2.2]undec-4-en-3-one
SMILESCc1ccc(-c2ccc(Cl)cc2)cc1C1=C(O)CC2CCC(CC2)CC1=O
InChIInChI=1S/C24H25ClO2/c1-15-2-7-19(18-8-10-20(25)11-9-18)14-21(15)24-22(26)12-16-3-4-17(6-5-16)13-23(24)27/h2,7-11,14,16-17,26H,3-6,12-13H2,1H3
InChIKeyUPLKEKQOJYNPKD-UHFFFAOYSA-N
MW380.92 g/mol
LogP6.75
Rot. Bonds2

About 4-[5-(4-chlorophenyl)-2-methylphenyl]-5-hydroxybicyclo[5.2.2]undec-4-en-3-one

4-[5-(4-chlorophenyl)-2-methylphenyl]-5-hydroxybicyclo[5.2.2]undec-4-en-3-one (PubChem CID 77179631) has the molecular formula C24H25ClO2 and a molecular weight of 380.92 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-2-methylphenyl]-5-hydroxybicyclo[5.2.2]undec-4-en-3-one.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-2-methylphenyl]-5-hydroxybicyclo[5.2.2]undec-4-en-3-one
PubChem CID77179631
Molecular FormulaC24H25ClO2
Molecular Weight380.92 g/mol
Exact Mass380.15
IUPAC Name4-[5-(4-chlorophenyl)-2-methylphenyl]-5-hydroxybicyclo[5.2.2]undec-4-en-3-one
SMILESCc1ccc(-c2ccc(Cl)cc2)cc1C1=C(O)CC2CCC(CC2)CC1=O
InChIInChI=1S/C24H25ClO2/c1-15-2-7-19(18-8-10-20(25)11-9-18)14-21(15)24-22(26)12-16-3-4-17(6-5-16)13-23(24)27/h2,7-11,14,16-17,26H,3-6,12-13H2,1H3
InChIKeyUPLKEKQOJYNPKD-UHFFFAOYSA-N
XLogP6.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.92
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chlorophenyl)-2-methylphenyl]-5-hydroxybicyclo[5.2.2]undec-4-en-3-one?
The IUPAC name of 4-[5-(4-chlorophenyl)-2-methylphenyl]-5-hydroxybicyclo[5.2.2]undec-4-en-3-one (CID 77179631) is 4-[5-(4-chlorophenyl)-2-methylphenyl]-5-hydroxybicyclo[5.2.2]undec-4-en-3-one.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-2-methylphenyl]-5-hydroxybicyclo[5.2.2]undec-4-en-3-one?
The canonical SMILES for 4-[5-(4-chlorophenyl)-2-methylphenyl]-5-hydroxybicyclo[5.2.2]undec-4-en-3-one is Cc1ccc(-c2ccc(Cl)cc2)cc1C1=C(O)CC2CCC(CC2)CC1=O.
What is the InChIKey of 4-[5-(4-chlorophenyl)-2-methylphenyl]-5-hydroxybicyclo[5.2.2]undec-4-en-3-one?
The InChIKey is UPLKEKQOJYNPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClO2/c1-15-2-7-19(18-8-10-20(25)11-9-18)14-21(15)24-22(26)12-16-3-4-17(6-5-16)13-23(24)27/h2,7-11,14,16-17,26H,3-6,12-13H2,1H3.
What are the key properties of 4-[5-(4-chlorophenyl)-2-methylphenyl]-5-hydroxybicyclo[5.2.2]undec-4-en-3-one?
4-[5-(4-chlorophenyl)-2-methylphenyl]-5-hydroxybicyclo[5.2.2]undec-4-en-3-one has a molecular weight of 380.92 g/mol, XLogP of 6.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-chlorophenyl)-2-methylphenyl]-5-hydroxybicyclo[5.2.2]undec-4-en-3-one is sourced from PubChem (CID 77179631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).