(2R,6S)-4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one

C25H24ClFO2 — CID 66684349

IUPAC(2R,6S)-4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one
SMILESCCc1ccc(-c2ccc(Cl)c(F)c2)cc1C1=C(O)[C@H]2C3CCC(CC3)[C@H]2C1=O
InChIInChI=1S/C25H24ClFO2/c1-2-13-3-8-16(17-9-10-19(26)20(27)12-17)11-18(13)23-24(28)21-14-4-5-15(7-6-14)22(21)25(23)29/h3,8-12,14-15,21-22,28H,2,4-7H2,1H3/t14?,15?,21-,22+/m0/s1
InChIKeyBYTTWTDUCDLHLW-PUPHMTLISA-N
MW410.92 g/mol
LogP6.61
Rot. Bonds3

About (2R,6S)-4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one

(2R,6S)-4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one (PubChem CID 66684349) has the molecular formula C25H24ClFO2 and a molecular weight of 410.92 g/mol. Its IUPAC name is (2R,6S)-4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one.

Molecular Properties

Compound Name(2R,6S)-4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one
PubChem CID66684349
Molecular FormulaC25H24ClFO2
Molecular Weight410.92 g/mol
Exact Mass410.14
IUPAC Name(2R,6S)-4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one
SMILESCCc1ccc(-c2ccc(Cl)c(F)c2)cc1C1=C(O)[C@H]2C3CCC(CC3)[C@H]2C1=O
InChIInChI=1S/C25H24ClFO2/c1-2-13-3-8-16(17-9-10-19(26)20(27)12-17)11-18(13)23-24(28)21-14-4-5-15(7-6-14)22(21)25(23)29/h3,8-12,14-15,21-22,28H,2,4-7H2,1H3/t14?,15?,21-,22+/m0/s1
InChIKeyBYTTWTDUCDLHLW-PUPHMTLISA-N
XLogP6.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.92
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one?
The IUPAC name of (2R,6S)-4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one (CID 66684349) is (2R,6S)-4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one.
What is the SMILES notation for (2R,6S)-4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one?
The canonical SMILES for (2R,6S)-4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one is CCc1ccc(-c2ccc(Cl)c(F)c2)cc1C1=C(O)[C@H]2C3CCC(CC3)[C@H]2C1=O.
What is the InChIKey of (2R,6S)-4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one?
The InChIKey is BYTTWTDUCDLHLW-PUPHMTLISA-N. The full InChI is InChI=1S/C25H24ClFO2/c1-2-13-3-8-16(17-9-10-19(26)20(27)12-17)11-18(13)23-24(28)21-14-4-5-15(7-6-14)22(21)25(23)29/h3,8-12,14-15,21-22,28H,2,4-7H2,1H3/t14?,15?,21-,22+/m0/s1.
What are the key properties of (2R,6S)-4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one?
(2R,6S)-4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one has a molecular weight of 410.92 g/mol, XLogP of 6.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-[5-(4-chloro-3-fluorophenyl)-2-ethylphenyl]-5-hydroxytricyclo[5.2.2.02,6]undec-4-en-3-one is sourced from PubChem (CID 66684349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).