(1S,5S)-3-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one

C25H26ClFO3 — CID 58061034

IUPAC(1S,5S)-3-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
SMILESCCc1ccc(Oc2ccc(Cl)c(F)c2)cc1C1=C(O)[C@@]2(C)CC[C@H](C1=O)C2(C)C
InChIInChI=1S/C25H26ClFO3/c1-5-14-6-7-15(30-16-8-9-19(26)20(27)13-16)12-17(14)21-22(28)18-10-11-25(4,23(21)29)24(18,2)3/h6-9,12-13,18,29H,5,10-11H2,1-4H3/t18-,25-/m1/s1
InChIKeyRLRHBXQCUPTTHU-IQGLISFBSA-N
MW428.93 g/mol
LogP7.13
Rot. Bonds4

About (1S,5S)-3-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one

(1S,5S)-3-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one (PubChem CID 58061034) has the molecular formula C25H26ClFO3 and a molecular weight of 428.93 g/mol. Its IUPAC name is (1S,5S)-3-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one.

Molecular Properties

Compound Name(1S,5S)-3-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
PubChem CID58061034
Molecular FormulaC25H26ClFO3
Molecular Weight428.93 g/mol
Exact Mass428.16
IUPAC Name(1S,5S)-3-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one
SMILESCCc1ccc(Oc2ccc(Cl)c(F)c2)cc1C1=C(O)[C@@]2(C)CC[C@H](C1=O)C2(C)C
InChIInChI=1S/C25H26ClFO3/c1-5-14-6-7-15(30-16-8-9-19(26)20(27)13-16)12-17(14)21-22(28)18-10-11-25(4,23(21)29)24(18,2)3/h6-9,12-13,18,29H,5,10-11H2,1-4H3/t18-,25-/m1/s1
InChIKeyRLRHBXQCUPTTHU-IQGLISFBSA-N
XLogP7.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.93
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,5S)-3-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one?
The IUPAC name of (1S,5S)-3-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one (CID 58061034) is (1S,5S)-3-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one.
What is the SMILES notation for (1S,5S)-3-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one?
The canonical SMILES for (1S,5S)-3-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one is CCc1ccc(Oc2ccc(Cl)c(F)c2)cc1C1=C(O)[C@@]2(C)CC[C@H](C1=O)C2(C)C.
What is the InChIKey of (1S,5S)-3-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one?
The InChIKey is RLRHBXQCUPTTHU-IQGLISFBSA-N. The full InChI is InChI=1S/C25H26ClFO3/c1-5-14-6-7-15(30-16-8-9-19(26)20(27)13-16)12-17(14)21-22(28)18-10-11-25(4,23(21)29)24(18,2)3/h6-9,12-13,18,29H,5,10-11H2,1-4H3/t18-,25-/m1/s1.
What are the key properties of (1S,5S)-3-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one?
(1S,5S)-3-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one has a molecular weight of 428.93 g/mol, XLogP of 7.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-3-[5-(4-chloro-3-fluorophenoxy)-2-ethylphenyl]-4-hydroxy-5,8,8-trimethylbicyclo[3.2.1]oct-3-en-2-one is sourced from PubChem (CID 58061034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).