(1R,5S)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.2]nona-3,6-dien-2-one

C23H20ClFO2 — CID 58509711

IUPAC(1R,5S)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.2]nona-3,6-dien-2-one
SMILESCCc1ccc(-c2ccc(Cl)cc2F)cc1C1=C(O)[C@@H]2C=C[C@@H](CC2)C1=O
InChIInChI=1S/C23H20ClFO2/c1-2-13-3-8-16(18-10-9-17(24)12-20(18)25)11-19(13)21-22(26)14-4-5-15(7-6-14)23(21)27/h3-5,8-12,14-15,26H,2,6-7H2,1H3/t14-,15+/m1/s1
InChIKeyPSIPOSQJOMBADF-CABCVRRESA-N
MW382.86 g/mol
LogP6.14
Rot. Bonds3

About (1R,5S)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.2]nona-3,6-dien-2-one

(1R,5S)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.2]nona-3,6-dien-2-one (PubChem CID 58509711) has the molecular formula C23H20ClFO2 and a molecular weight of 382.86 g/mol. Its IUPAC name is (1R,5S)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.2]nona-3,6-dien-2-one.

Molecular Properties

Compound Name(1R,5S)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.2]nona-3,6-dien-2-one
PubChem CID58509711
Molecular FormulaC23H20ClFO2
Molecular Weight382.86 g/mol
Exact Mass382.11
IUPAC Name(1R,5S)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.2]nona-3,6-dien-2-one
SMILESCCc1ccc(-c2ccc(Cl)cc2F)cc1C1=C(O)[C@@H]2C=C[C@@H](CC2)C1=O
InChIInChI=1S/C23H20ClFO2/c1-2-13-3-8-16(18-10-9-17(24)12-20(18)25)11-19(13)21-22(26)14-4-5-15(7-6-14)23(21)27/h3-5,8-12,14-15,26H,2,6-7H2,1H3/t14-,15+/m1/s1
InChIKeyPSIPOSQJOMBADF-CABCVRRESA-N
XLogP6.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.86
LogP ≤ 56.14
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-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.2]nona-3,6-dien-2-one?
The IUPAC name of (1R,5S)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.2]nona-3,6-dien-2-one (CID 58509711) is (1R,5S)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.2]nona-3,6-dien-2-one.
What is the SMILES notation for (1R,5S)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.2]nona-3,6-dien-2-one?
The canonical SMILES for (1R,5S)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.2]nona-3,6-dien-2-one is CCc1ccc(-c2ccc(Cl)cc2F)cc1C1=C(O)[C@@H]2C=C[C@@H](CC2)C1=O.
What is the InChIKey of (1R,5S)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.2]nona-3,6-dien-2-one?
The InChIKey is PSIPOSQJOMBADF-CABCVRRESA-N. The full InChI is InChI=1S/C23H20ClFO2/c1-2-13-3-8-16(18-10-9-17(24)12-20(18)25)11-19(13)21-22(26)14-4-5-15(7-6-14)23(21)27/h3-5,8-12,14-15,26H,2,6-7H2,1H3/t14-,15+/m1/s1.
What are the key properties of (1R,5S)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.2]nona-3,6-dien-2-one?
(1R,5S)-3-[5-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.2]nona-3,6-dien-2-one has a molecular weight of 382.86 g/mol, XLogP of 6.14, 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-(4-chloro-2-fluorophenyl)-2-ethylphenyl]-4-hydroxybicyclo[3.2.2]nona-3,6-dien-2-one is sourced from PubChem (CID 58509711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).