(1R,5S)-3-[5-(2,4-dichlorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]octa-3,6-dien-2-one

C22H18Cl2O2 — CID 152776118

IUPAC(1R,5S)-3-[5-(2,4-dichlorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]octa-3,6-dien-2-one
SMILESCCc1ccc(-c2ccc(Cl)cc2Cl)cc1C1=C(O)[C@@H]2C=C[C@@H](C2)C1=O
InChIInChI=1S/C22H18Cl2O2/c1-2-12-3-4-13(17-8-7-16(23)11-19(17)24)10-18(12)20-21(25)14-5-6-15(9-14)22(20)26/h3-8,10-11,14-15,25H,2,9H2,1H3/t14-,15+/m1/s1
InChIKeyQGEXJKSEPULFCM-CABCVRRESA-N
MW385.29 g/mol
LogP6.27
Rot. Bonds3

About (1R,5S)-3-[5-(2,4-dichlorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]octa-3,6-dien-2-one

(1R,5S)-3-[5-(2,4-dichlorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]octa-3,6-dien-2-one (PubChem CID 152776118) has the molecular formula C22H18Cl2O2 and a molecular weight of 385.29 g/mol. Its IUPAC name is (1R,5S)-3-[5-(2,4-dichlorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]octa-3,6-dien-2-one.

Molecular Properties

Compound Name(1R,5S)-3-[5-(2,4-dichlorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]octa-3,6-dien-2-one
PubChem CID152776118
Molecular FormulaC22H18Cl2O2
Molecular Weight385.29 g/mol
Exact Mass384.07
IUPAC Name(1R,5S)-3-[5-(2,4-dichlorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]octa-3,6-dien-2-one
SMILESCCc1ccc(-c2ccc(Cl)cc2Cl)cc1C1=C(O)[C@@H]2C=C[C@@H](C2)C1=O
InChIInChI=1S/C22H18Cl2O2/c1-2-12-3-4-13(17-8-7-16(23)11-19(17)24)10-18(12)20-21(25)14-5-6-15(9-14)22(20)26/h3-8,10-11,14-15,25H,2,9H2,1H3/t14-,15+/m1/s1
InChIKeyQGEXJKSEPULFCM-CABCVRRESA-N
XLogP6.27
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.29
LogP ≤ 56.27
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 (1R,5S)-3-[5-(2,4-dichlorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]octa-3,6-dien-2-one?
The IUPAC name of (1R,5S)-3-[5-(2,4-dichlorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]octa-3,6-dien-2-one (CID 152776118) is (1R,5S)-3-[5-(2,4-dichlorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]octa-3,6-dien-2-one.
What is the SMILES notation for (1R,5S)-3-[5-(2,4-dichlorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]octa-3,6-dien-2-one?
The canonical SMILES for (1R,5S)-3-[5-(2,4-dichlorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]octa-3,6-dien-2-one is CCc1ccc(-c2ccc(Cl)cc2Cl)cc1C1=C(O)[C@@H]2C=C[C@@H](C2)C1=O.
What is the InChIKey of (1R,5S)-3-[5-(2,4-dichlorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]octa-3,6-dien-2-one?
The InChIKey is QGEXJKSEPULFCM-CABCVRRESA-N. The full InChI is InChI=1S/C22H18Cl2O2/c1-2-12-3-4-13(17-8-7-16(23)11-19(17)24)10-18(12)20-21(25)14-5-6-15(9-14)22(20)26/h3-8,10-11,14-15,25H,2,9H2,1H3/t14-,15+/m1/s1.
What are the key properties of (1R,5S)-3-[5-(2,4-dichlorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]octa-3,6-dien-2-one?
(1R,5S)-3-[5-(2,4-dichlorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]octa-3,6-dien-2-one has a molecular weight of 385.29 g/mol, XLogP of 6.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[5-(2,4-dichlorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.1]octa-3,6-dien-2-one is sourced from PubChem (CID 152776118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).