ethyl 4-(3,4-dichloro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoate

C16H17Cl2F3O4 — CID 66969310

IUPACethyl 4-(3,4-dichloro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoate
SMILESCC=C(CC(O)(C(=O)OCC)C(F)(F)F)c1ccc(Cl)c(Cl)c1OC
InChIInChI=1S/C16H17Cl2F3O4/c1-4-9(10-6-7-11(17)12(18)13(10)24-3)8-15(23,16(19,20)21)14(22)25-5-2/h4,6-7,23H,5,8H2,1-3H3
InChIKeyYACUNQFLBFSMCX-UHFFFAOYSA-N
MW401.21 g/mol
LogP4.65
Rot. Bonds6

About ethyl 4-(3,4-dichloro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoate

ethyl 4-(3,4-dichloro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoate (PubChem CID 66969310) has the molecular formula C16H17Cl2F3O4 and a molecular weight of 401.21 g/mol. Its IUPAC name is ethyl 4-(3,4-dichloro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoate.

Molecular Properties

Compound Nameethyl 4-(3,4-dichloro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoate
PubChem CID66969310
Molecular FormulaC16H17Cl2F3O4
Molecular Weight401.21 g/mol
Exact Mass400.05
IUPAC Nameethyl 4-(3,4-dichloro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoate
SMILESCC=C(CC(O)(C(=O)OCC)C(F)(F)F)c1ccc(Cl)c(Cl)c1OC
InChIInChI=1S/C16H17Cl2F3O4/c1-4-9(10-6-7-11(17)12(18)13(10)24-3)8-15(23,16(19,20)21)14(22)25-5-2/h4,6-7,23H,5,8H2,1-3H3
InChIKeyYACUNQFLBFSMCX-UHFFFAOYSA-N
XLogP4.65
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.21
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(Z,2R)-4-(4-fluoro-2-methoxy-3-methylphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoic acid
CID 68772729
ethyl (2R)-4-(4-fluoro-2-methoxy-3-methylphenyl)-2-hydroxy-2-(trifluoromethyl)hex-3-enoate
CID 67131544
(Z)-4-(5-ethyl-3,4-difluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoate
CID 150342156
ethyl 2-(3-chloro-2-methoxyphenyl)-2,2-difluoroacetate
CID 166132530
ethyl 2-hydroxy-4-methoxy-2-(trifluoromethyl)pent-4-enoate
CID 162536869
ethyl 2-hydroxy-4-(2-methoxy-5-methylanilino)-4-oxo-2-(trifluoromethyl)butanoate
CID 19578934
(2R,4R)-4-(3,4-dichloro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hexanal
CID 87219595
ethyl (2R)-4-(4-ethylphenyl)-2-hydroxy-2-(trifluoromethyl)pent-4-enoate
CID 102589699
ethyl 2-oxo-2-(2,3,4-trichlorophenyl)acetate
CID 82550947
ethyl 2-hydroxy-5-methyl-4-methylidene-2-(trifluoromethyl)hexanoate
CID 162537757
ethyl (2S)-2-hydroxy-6,6-dimethyl-4-methylidene-2-(trifluoromethyl)heptanoate
CID 134964588
diethyl 2-[2-(4-chloro-2-fluorophenyl)-2-oxoethyl]-2-hydroxypropanedioate
CID 142411011

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3,4-dichloro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoate?
The IUPAC name of ethyl 4-(3,4-dichloro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoate (CID 66969310) is ethyl 4-(3,4-dichloro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoate.
What is the SMILES notation for ethyl 4-(3,4-dichloro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoate?
The canonical SMILES for ethyl 4-(3,4-dichloro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoate is CC=C(CC(O)(C(=O)OCC)C(F)(F)F)c1ccc(Cl)c(Cl)c1OC.
What is the InChIKey of ethyl 4-(3,4-dichloro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoate?
The InChIKey is YACUNQFLBFSMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2F3O4/c1-4-9(10-6-7-11(17)12(18)13(10)24-3)8-15(23,16(19,20)21)14(22)25-5-2/h4,6-7,23H,5,8H2,1-3H3.
What are the key properties of ethyl 4-(3,4-dichloro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoate?
ethyl 4-(3,4-dichloro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoate has a molecular weight of 401.21 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3,4-dichloro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoate is sourced from PubChem (CID 66969310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).