(5R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)cyclohex-2-en-1-one

C20H16ClF3O2 — CID 42628188

IUPAC(5R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)cyclohex-2-en-1-one
SMILESCOc1ccc([C@H]2CC(=O)C=C(c3ccc(Cl)c(C(F)(F)F)c3)C2)cc1
InChIInChI=1S/C20H16ClF3O2/c1-26-17-5-2-12(3-6-17)14-8-15(10-16(25)9-14)13-4-7-19(21)18(11-13)20(22,23)24/h2-7,10-11,14H,8-9H2,1H3/t14-/m1/s1
InChIKeyDEKGEJBTXKHCOY-CQSZACIVSA-N
MW380.79 g/mol
LogP5.90
Rot. Bonds3

About (5R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)cyclohex-2-en-1-one

(5R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)cyclohex-2-en-1-one (PubChem CID 42628188) has the molecular formula C20H16ClF3O2 and a molecular weight of 380.79 g/mol. Its IUPAC name is (5R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name(5R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)cyclohex-2-en-1-one
PubChem CID42628188
Molecular FormulaC20H16ClF3O2
Molecular Weight380.79 g/mol
Exact Mass380.08
IUPAC Name(5R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)cyclohex-2-en-1-one
SMILESCOc1ccc([C@H]2CC(=O)C=C(c3ccc(Cl)c(C(F)(F)F)c3)C2)cc1
InChIInChI=1S/C20H16ClF3O2/c1-26-17-5-2-12(3-6-17)14-8-15(10-16(25)9-14)13-4-7-19(21)18(11-13)20(22,23)24/h2-7,10-11,14H,8-9H2,1H3/t14-/m1/s1
InChIKeyDEKGEJBTXKHCOY-CQSZACIVSA-N
XLogP5.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.79
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
The IUPAC name of (5R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)cyclohex-2-en-1-one (CID 42628188) is (5R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)cyclohex-2-en-1-one.
What is the SMILES notation for (5R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
The canonical SMILES for (5R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)cyclohex-2-en-1-one is COc1ccc([C@H]2CC(=O)C=C(c3ccc(Cl)c(C(F)(F)F)c3)C2)cc1.
What is the InChIKey of (5R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
The InChIKey is DEKGEJBTXKHCOY-CQSZACIVSA-N. The full InChI is InChI=1S/C20H16ClF3O2/c1-26-17-5-2-12(3-6-17)14-8-15(10-16(25)9-14)13-4-7-19(21)18(11-13)20(22,23)24/h2-7,10-11,14H,8-9H2,1H3/t14-/m1/s1.
What are the key properties of (5R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)cyclohex-2-en-1-one?
(5R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)cyclohex-2-en-1-one has a molecular weight of 380.79 g/mol, XLogP of 5.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)cyclohex-2-en-1-one is sourced from PubChem (CID 42628188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).