3-[5-(3-chloro-2-methylphenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one

C22H21ClO2 — CID 76808055

IUPAC3-[5-(3-chloro-2-methylphenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
SMILESCc1ccc(-c2cccc(Cl)c2C)cc1C1=C(O)C2CCC(C2)C1=O
InChIInChI=1S/C22H21ClO2/c1-12-6-7-14(17-4-3-5-19(23)13(17)2)11-18(12)20-21(24)15-8-9-16(10-15)22(20)25/h3-7,11,15-16,24H,8-10H2,1-2H3
InChIKeyVCLXCBHSCHGBGA-UHFFFAOYSA-N
MW352.86 g/mol
LogP5.89
Rot. Bonds2

About 3-[5-(3-chloro-2-methylphenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one

3-[5-(3-chloro-2-methylphenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one (PubChem CID 76808055) has the molecular formula C22H21ClO2 and a molecular weight of 352.86 g/mol. Its IUPAC name is 3-[5-(3-chloro-2-methylphenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name3-[5-(3-chloro-2-methylphenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
PubChem CID76808055
Molecular FormulaC22H21ClO2
Molecular Weight352.86 g/mol
Exact Mass352.12
IUPAC Name3-[5-(3-chloro-2-methylphenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one
SMILESCc1ccc(-c2cccc(Cl)c2C)cc1C1=C(O)C2CCC(C2)C1=O
InChIInChI=1S/C22H21ClO2/c1-12-6-7-14(17-4-3-5-19(23)13(17)2)11-18(12)20-21(24)15-8-9-16(10-15)22(20)25/h3-7,11,15-16,24H,8-10H2,1-2H3
InChIKeyVCLXCBHSCHGBGA-UHFFFAOYSA-N
XLogP5.89
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.86
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-chloro-2-methylphenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of 3-[5-(3-chloro-2-methylphenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one (CID 76808055) is 3-[5-(3-chloro-2-methylphenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for 3-[5-(3-chloro-2-methylphenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for 3-[5-(3-chloro-2-methylphenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one is Cc1ccc(-c2cccc(Cl)c2C)cc1C1=C(O)C2CCC(C2)C1=O.
What is the InChIKey of 3-[5-(3-chloro-2-methylphenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is VCLXCBHSCHGBGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClO2/c1-12-6-7-14(17-4-3-5-19(23)13(17)2)11-18(12)20-21(24)15-8-9-16(10-15)22(20)25/h3-7,11,15-16,24H,8-10H2,1-2H3.
What are the key properties of 3-[5-(3-chloro-2-methylphenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one?
3-[5-(3-chloro-2-methylphenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 352.86 g/mol, XLogP of 5.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-chloro-2-methylphenyl)-2-methylphenyl]-4-hydroxybicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 76808055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).