1-(5-chloro-2,4-dimethoxyphenyl)-4-[(3S)-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]cyclopropyl]butan-1-one

C24H26ClF3O3 — CID 162557223

IUPAC1-(5-chloro-2,4-dimethoxyphenyl)-4-[(3S)-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]cyclopropyl]butan-1-one
SMILESCOc1cc(OC)c(C(=O)CCCC2[C@H](c3ccc(C(F)(F)F)cc3)C2(C)C)cc1Cl
InChIInChI=1S/C24H26ClF3O3/c1-23(2)17(22(23)14-8-10-15(11-9-14)24(26,27)28)6-5-7-19(29)16-12-18(25)21(31-4)13-20(16)30-3/h8-13,17,22H,5-7H2,1-4H3/t17?,22-/m0/s1
InChIKeyKWFQNDFLDKOPAV-UGNFMNBCSA-N
MW454.92 g/mol
LogP7.17
Rot. Bonds8

About 1-(5-chloro-2,4-dimethoxyphenyl)-4-[(3S)-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]cyclopropyl]butan-1-one

1-(5-chloro-2,4-dimethoxyphenyl)-4-[(3S)-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]cyclopropyl]butan-1-one (PubChem CID 162557223) has the molecular formula C24H26ClF3O3 and a molecular weight of 454.92 g/mol. Its IUPAC name is 1-(5-chloro-2,4-dimethoxyphenyl)-4-[(3S)-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]cyclopropyl]butan-1-one.

Molecular Properties

Compound Name1-(5-chloro-2,4-dimethoxyphenyl)-4-[(3S)-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]cyclopropyl]butan-1-one
PubChem CID162557223
Molecular FormulaC24H26ClF3O3
Molecular Weight454.92 g/mol
Exact Mass454.15
IUPAC Name1-(5-chloro-2,4-dimethoxyphenyl)-4-[(3S)-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]cyclopropyl]butan-1-one
SMILESCOc1cc(OC)c(C(=O)CCCC2[C@H](c3ccc(C(F)(F)F)cc3)C2(C)C)cc1Cl
InChIInChI=1S/C24H26ClF3O3/c1-23(2)17(22(23)14-8-10-15(11-9-14)24(26,27)28)6-5-7-19(29)16-12-18(25)21(31-4)13-20(16)30-3/h8-13,17,22H,5-7H2,1-4H3/t17?,22-/m0/s1
InChIKeyKWFQNDFLDKOPAV-UGNFMNBCSA-N
XLogP7.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.92
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(5-chloro-2,4-dimethoxyphenyl)-4-[(3S)-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]cyclopropyl]butan-1-one with MolForge

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Related Compounds

N-[5-(5-chloropentanoyl)-2,4-dimethoxyphenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 18931280
3-chloro-1-[2-methoxy-5-(trifluoromethyl)phenyl]propan-1-one
CID 82262815
2-chloro-1-(5-chloro-2,4-dimethoxyphenyl)ethanone
CID 82050544
methyl 5-[2-chloro-5-(trifluoromethyl)phenyl]-5-oxopentanoate
CID 146009587
3-bromo-1-[2-methoxy-4-(trifluoromethyl)phenyl]propan-1-one
CID 134625236
5,5,5-trifluoro-1-(2,4,5-trimethoxyphenyl)pentan-1-one
CID 115792191
4-[2-methoxy-5-(trifluoromethyl)phenyl]-4-oxobutanoic acid
CID 82262810
1-(4-chloro-3-methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 68768215
(4-chloro-2-methoxyphenyl)-[4-(trifluoromethyl)phenyl]methanone
CID 114970683
3-chloro-1-(4,5-dichloro-2-methoxyphenyl)propan-1-one
CID 82627725
5-chloro-N-[(1S,3S)-2,2-dimethyl-3-[4-(methylsulfamoyl)phenyl]cyclopropyl]-2,4-dimethoxybenzamide
CID 68581962
1-(2,4-dichloro-5-methoxyphenyl)pentan-1-one
CID 83988373

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2,4-dimethoxyphenyl)-4-[(3S)-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]cyclopropyl]butan-1-one?
The IUPAC name of 1-(5-chloro-2,4-dimethoxyphenyl)-4-[(3S)-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]cyclopropyl]butan-1-one (CID 162557223) is 1-(5-chloro-2,4-dimethoxyphenyl)-4-[(3S)-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]cyclopropyl]butan-1-one.
What is the SMILES notation for 1-(5-chloro-2,4-dimethoxyphenyl)-4-[(3S)-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]cyclopropyl]butan-1-one?
The canonical SMILES for 1-(5-chloro-2,4-dimethoxyphenyl)-4-[(3S)-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]cyclopropyl]butan-1-one is COc1cc(OC)c(C(=O)CCCC2[C@H](c3ccc(C(F)(F)F)cc3)C2(C)C)cc1Cl.
What is the InChIKey of 1-(5-chloro-2,4-dimethoxyphenyl)-4-[(3S)-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]cyclopropyl]butan-1-one?
The InChIKey is KWFQNDFLDKOPAV-UGNFMNBCSA-N. The full InChI is InChI=1S/C24H26ClF3O3/c1-23(2)17(22(23)14-8-10-15(11-9-14)24(26,27)28)6-5-7-19(29)16-12-18(25)21(31-4)13-20(16)30-3/h8-13,17,22H,5-7H2,1-4H3/t17?,22-/m0/s1.
What are the key properties of 1-(5-chloro-2,4-dimethoxyphenyl)-4-[(3S)-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]cyclopropyl]butan-1-one?
1-(5-chloro-2,4-dimethoxyphenyl)-4-[(3S)-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]cyclopropyl]butan-1-one has a molecular weight of 454.92 g/mol, XLogP of 7.17, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,4-dimethoxyphenyl)-4-[(3S)-2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]cyclopropyl]butan-1-one is sourced from PubChem (CID 162557223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).