(3S)-3-[[2,6-dichloro-4-(4-fluoro-3-methoxyphenyl)phenyl]methyl]hexan-2-one

C20H21Cl2FO2 — CID 71157541

IUPAC(3S)-3-[[2,6-dichloro-4-(4-fluoro-3-methoxyphenyl)phenyl]methyl]hexan-2-one
SMILESCCC[C@@H](Cc1c(Cl)cc(-c2ccc(F)c(OC)c2)cc1Cl)C(C)=O
InChIInChI=1S/C20H21Cl2FO2/c1-4-5-13(12(2)24)8-16-17(21)9-15(10-18(16)22)14-6-7-19(23)20(11-14)25-3/h6-7,9-11,13H,4-5,8H2,1-3H3/t13-/m0/s1
InChIKeyGTBCWGRCCAVAHZ-ZDUSSCGKSA-N
MW383.29 g/mol
LogP6.36
Rot. Bonds7

About (3S)-3-[[2,6-dichloro-4-(4-fluoro-3-methoxyphenyl)phenyl]methyl]hexan-2-one

(3S)-3-[[2,6-dichloro-4-(4-fluoro-3-methoxyphenyl)phenyl]methyl]hexan-2-one (PubChem CID 71157541) has the molecular formula C20H21Cl2FO2 and a molecular weight of 383.29 g/mol. Its IUPAC name is (3S)-3-[[2,6-dichloro-4-(4-fluoro-3-methoxyphenyl)phenyl]methyl]hexan-2-one.

Molecular Properties

Compound Name(3S)-3-[[2,6-dichloro-4-(4-fluoro-3-methoxyphenyl)phenyl]methyl]hexan-2-one
PubChem CID71157541
Molecular FormulaC20H21Cl2FO2
Molecular Weight383.29 g/mol
Exact Mass382.09
IUPAC Name(3S)-3-[[2,6-dichloro-4-(4-fluoro-3-methoxyphenyl)phenyl]methyl]hexan-2-one
SMILESCCC[C@@H](Cc1c(Cl)cc(-c2ccc(F)c(OC)c2)cc1Cl)C(C)=O
InChIInChI=1S/C20H21Cl2FO2/c1-4-5-13(12(2)24)8-16-17(21)9-15(10-18(16)22)14-6-7-19(23)20(11-14)25-3/h6-7,9-11,13H,4-5,8H2,1-3H3/t13-/m0/s1
InChIKeyGTBCWGRCCAVAHZ-ZDUSSCGKSA-N
XLogP6.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.29
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S)-3-[[2,6-dichloro-4-(4-fluoro-3-methoxyphenyl)phenyl]methyl]hexan-2-one with MolForge

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Related Compounds

(R)-3-(3-chlorophenyl)-5-(4-methoxyphenyl)cyclohex-2-enone
CID 42628199
(5R)-3-(5-chloro-2-methoxyphenyl)-5-(4-fluorophenyl)cyclohex-2-en-1-one
CID 44144021
(5R)-3-(4-chloro-3-fluorophenyl)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
CID 44144063
(5R)-5-(4-chlorophenyl)-3-(3-methoxyphenyl)cyclohex-2-en-1-one
CID 44143811
(5R)-3-(3,5-dichlorophenyl)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
CID 44144067
4-[[4-[(E)-2-(2-chloro-4-methoxy-phenyl)vinyl]phenyl]methyl]heptane-3,5-dione
CID 6479448
4-[[2-chloro-4-[(E)-2-(2-chloro-4-methoxyphenyl)ethenyl]phenyl]methyl]heptane-3,5-dione
CID 12463838
4-[[4-[(E)-2-(2,6-dichloro-4-methoxy-phenyl)vinyl]phenyl]methyl]heptane-3,5-dione
CID 6479447
(E)-3-[4-(3-chlorophenyl)-2,5-dimethoxyphenyl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 166629114
3-(5-Chloro-2-methoxyphenyl)-5-(4-fluorophenyl)cyclohex-2-en-1-one
CID 73755738
3-(4-Chloro-3-fluorophenyl)-5-(4-methoxyphenyl)cyclohex-2-en-1-one
CID 73756098
[[3-(2,2-Dichloroethenoxy)phenyl]-fluoromethyl] 2-(4-chlorophenyl)-3-methylbutanoate
CID 20507325

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2,6-dichloro-4-(4-fluoro-3-methoxyphenyl)phenyl]methyl]hexan-2-one?
The IUPAC name of (3S)-3-[[2,6-dichloro-4-(4-fluoro-3-methoxyphenyl)phenyl]methyl]hexan-2-one (CID 71157541) is (3S)-3-[[2,6-dichloro-4-(4-fluoro-3-methoxyphenyl)phenyl]methyl]hexan-2-one.
What is the SMILES notation for (3S)-3-[[2,6-dichloro-4-(4-fluoro-3-methoxyphenyl)phenyl]methyl]hexan-2-one?
The canonical SMILES for (3S)-3-[[2,6-dichloro-4-(4-fluoro-3-methoxyphenyl)phenyl]methyl]hexan-2-one is CCC[C@@H](Cc1c(Cl)cc(-c2ccc(F)c(OC)c2)cc1Cl)C(C)=O.
What is the InChIKey of (3S)-3-[[2,6-dichloro-4-(4-fluoro-3-methoxyphenyl)phenyl]methyl]hexan-2-one?
The InChIKey is GTBCWGRCCAVAHZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21Cl2FO2/c1-4-5-13(12(2)24)8-16-17(21)9-15(10-18(16)22)14-6-7-19(23)20(11-14)25-3/h6-7,9-11,13H,4-5,8H2,1-3H3/t13-/m0/s1.
What are the key properties of (3S)-3-[[2,6-dichloro-4-(4-fluoro-3-methoxyphenyl)phenyl]methyl]hexan-2-one?
(3S)-3-[[2,6-dichloro-4-(4-fluoro-3-methoxyphenyl)phenyl]methyl]hexan-2-one has a molecular weight of 383.29 g/mol, XLogP of 6.36, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2,6-dichloro-4-(4-fluoro-3-methoxyphenyl)phenyl]methyl]hexan-2-one is sourced from PubChem (CID 71157541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).