4-[5-(4-chlorophenyl)-2-ethylphenyl]-5-hydroxy-1,7,8,9-tetramethyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one

C28H29ClO2 — CID 77178116

IUPAC4-[5-(4-chlorophenyl)-2-ethylphenyl]-5-hydroxy-1,7,8,9-tetramethyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESCCc1ccc(-c2ccc(Cl)cc2)cc1C1=C(O)C2C(C1=O)C1(C)CC2(C)C(C)=C1C
InChIInChI=1S/C28H29ClO2/c1-6-17-7-8-19(18-9-11-20(29)12-10-18)13-21(17)22-25(30)23-24(26(22)31)28(5)14-27(23,4)15(2)16(28)3/h7-13,23-24,30H,6,14H2,1-5H3
InChIKeyOGWRCYJKECBMFO-UHFFFAOYSA-N
MW432.99 g/mol
LogP7.42
Rot. Bonds3

About 4-[5-(4-chlorophenyl)-2-ethylphenyl]-5-hydroxy-1,7,8,9-tetramethyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one

4-[5-(4-chlorophenyl)-2-ethylphenyl]-5-hydroxy-1,7,8,9-tetramethyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one (PubChem CID 77178116) has the molecular formula C28H29ClO2 and a molecular weight of 432.99 g/mol. Its IUPAC name is 4-[5-(4-chlorophenyl)-2-ethylphenyl]-5-hydroxy-1,7,8,9-tetramethyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one.

Molecular Properties

Compound Name4-[5-(4-chlorophenyl)-2-ethylphenyl]-5-hydroxy-1,7,8,9-tetramethyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one
PubChem CID77178116
Molecular FormulaC28H29ClO2
Molecular Weight432.99 g/mol
Exact Mass432.19
IUPAC Name4-[5-(4-chlorophenyl)-2-ethylphenyl]-5-hydroxy-1,7,8,9-tetramethyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one
SMILESCCc1ccc(-c2ccc(Cl)cc2)cc1C1=C(O)C2C(C1=O)C1(C)CC2(C)C(C)=C1C
InChIInChI=1S/C28H29ClO2/c1-6-17-7-8-19(18-9-11-20(29)12-10-18)13-21(17)22-25(30)23-24(26(22)31)28(5)14-27(23,4)15(2)16(28)3/h7-13,23-24,30H,6,14H2,1-5H3
InChIKeyOGWRCYJKECBMFO-UHFFFAOYSA-N
XLogP7.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.99
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-chlorophenyl)-2-ethylphenyl]-5-hydroxy-1,7,8,9-tetramethyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The IUPAC name of 4-[5-(4-chlorophenyl)-2-ethylphenyl]-5-hydroxy-1,7,8,9-tetramethyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one (CID 77178116) is 4-[5-(4-chlorophenyl)-2-ethylphenyl]-5-hydroxy-1,7,8,9-tetramethyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one.
What is the SMILES notation for 4-[5-(4-chlorophenyl)-2-ethylphenyl]-5-hydroxy-1,7,8,9-tetramethyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The canonical SMILES for 4-[5-(4-chlorophenyl)-2-ethylphenyl]-5-hydroxy-1,7,8,9-tetramethyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one is CCc1ccc(-c2ccc(Cl)cc2)cc1C1=C(O)C2C(C1=O)C1(C)CC2(C)C(C)=C1C.
What is the InChIKey of 4-[5-(4-chlorophenyl)-2-ethylphenyl]-5-hydroxy-1,7,8,9-tetramethyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
The InChIKey is OGWRCYJKECBMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClO2/c1-6-17-7-8-19(18-9-11-20(29)12-10-18)13-21(17)22-25(30)23-24(26(22)31)28(5)14-27(23,4)15(2)16(28)3/h7-13,23-24,30H,6,14H2,1-5H3.
What are the key properties of 4-[5-(4-chlorophenyl)-2-ethylphenyl]-5-hydroxy-1,7,8,9-tetramethyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one?
4-[5-(4-chlorophenyl)-2-ethylphenyl]-5-hydroxy-1,7,8,9-tetramethyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one has a molecular weight of 432.99 g/mol, XLogP of 7.42, 3 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-ethylphenyl]-5-hydroxy-1,7,8,9-tetramethyltricyclo[5.2.1.02,6]deca-4,8-dien-3-one is sourced from PubChem (CID 77178116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).