(Z)-4-(5-ethyl-3,4-difluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoate

C16H16F5O4- — CID 150342156

IUPAC(Z)-4-(5-ethyl-3,4-difluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoate
SMILESC/C=C(/CC(O)(C(=O)[O-])C(F)(F)F)c1cc(CC)c(F)c(F)c1OC
InChIInChI=1S/C16H17F5O4/c1-4-8-6-10(13(25-3)12(18)11(8)17)9(5-2)7-15(24,14(22)23)16(19,20)21/h5-6,24H,4,7H2,1-3H3,(H,22,23)/p-1/b9-5-
InChIKeyGRXYRYKFPBTNAK-UITAMQMPSA-M
MW367.29 g/mol
LogP2.37
Rot. Bonds6

About (Z)-4-(5-ethyl-3,4-difluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoate

(Z)-4-(5-ethyl-3,4-difluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoate (PubChem CID 150342156) has the molecular formula C16H16F5O4- and a molecular weight of 367.29 g/mol. Its IUPAC name is (Z)-4-(5-ethyl-3,4-difluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoate.

Molecular Properties

Compound Name(Z)-4-(5-ethyl-3,4-difluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoate
PubChem CID150342156
Molecular FormulaC16H16F5O4-
Molecular Weight367.29 g/mol
Exact Mass367.10
IUPAC Name(Z)-4-(5-ethyl-3,4-difluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoate
SMILESC/C=C(/CC(O)(C(=O)[O-])C(F)(F)F)c1cc(CC)c(F)c(F)c1OC
InChIInChI=1S/C16H17F5O4/c1-4-8-6-10(13(25-3)12(18)11(8)17)9(5-2)7-15(24,14(22)23)16(19,20)21/h5-6,24H,4,7H2,1-3H3,(H,22,23)/p-1/b9-5-
InChIKeyGRXYRYKFPBTNAK-UITAMQMPSA-M
XLogP2.37
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.29
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-(5-ethyl-3,4-difluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoate?
The IUPAC name of (Z)-4-(5-ethyl-3,4-difluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoate (CID 150342156) is (Z)-4-(5-ethyl-3,4-difluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoate.
What is the SMILES notation for (Z)-4-(5-ethyl-3,4-difluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoate?
The canonical SMILES for (Z)-4-(5-ethyl-3,4-difluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoate is C/C=C(/CC(O)(C(=O)[O-])C(F)(F)F)c1cc(CC)c(F)c(F)c1OC.
What is the InChIKey of (Z)-4-(5-ethyl-3,4-difluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoate?
The InChIKey is GRXYRYKFPBTNAK-UITAMQMPSA-M. The full InChI is InChI=1S/C16H17F5O4/c1-4-8-6-10(13(25-3)12(18)11(8)17)9(5-2)7-15(24,14(22)23)16(19,20)21/h5-6,24H,4,7H2,1-3H3,(H,22,23)/p-1/b9-5-.
What are the key properties of (Z)-4-(5-ethyl-3,4-difluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoate?
(Z)-4-(5-ethyl-3,4-difluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoate has a molecular weight of 367.29 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(5-ethyl-3,4-difluoro-2-methoxyphenyl)-2-hydroxy-2-(trifluoromethyl)hex-4-enoate is sourced from PubChem (CID 150342156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).