(E)-3-(4-chlorophenyl)-2,4,4,4-tetrafluoro-1-(2-methoxyphenyl)but-2-en-1-ol

C17H13ClF4O2 — CID 12008353

IUPAC(E)-3-(4-chlorophenyl)-2,4,4,4-tetrafluoro-1-(2-methoxyphenyl)but-2-en-1-ol
SMILESCOc1ccccc1C(O)/C(F)=C(/c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C17H13ClF4O2/c1-24-13-5-3-2-4-12(13)16(23)15(19)14(17(20,21)22)10-6-8-11(18)9-7-10/h2-9,16,23H,1H3/b15-14+
InChIKeyIXDPKSJFIUHIHV-CCEZHUSRSA-N
MW360.73 g/mol
LogP5.33
Rot. Bonds4

About (E)-3-(4-chlorophenyl)-2,4,4,4-tetrafluoro-1-(2-methoxyphenyl)but-2-en-1-ol

(E)-3-(4-chlorophenyl)-2,4,4,4-tetrafluoro-1-(2-methoxyphenyl)but-2-en-1-ol (PubChem CID 12008353) has the molecular formula C17H13ClF4O2 and a molecular weight of 360.73 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-2,4,4,4-tetrafluoro-1-(2-methoxyphenyl)but-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-2,4,4,4-tetrafluoro-1-(2-methoxyphenyl)but-2-en-1-ol
PubChem CID12008353
Molecular FormulaC17H13ClF4O2
Molecular Weight360.73 g/mol
Exact Mass360.05
IUPAC Name(E)-3-(4-chlorophenyl)-2,4,4,4-tetrafluoro-1-(2-methoxyphenyl)but-2-en-1-ol
SMILESCOc1ccccc1C(O)/C(F)=C(/c1ccc(Cl)cc1)C(F)(F)F
InChIInChI=1S/C17H13ClF4O2/c1-24-13-5-3-2-4-12(13)16(23)15(19)14(17(20,21)22)10-6-8-11(18)9-7-10/h2-9,16,23H,1H3/b15-14+
InChIKeyIXDPKSJFIUHIHV-CCEZHUSRSA-N
XLogP5.33
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.73
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-chloro-4-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)benzene
CID 15339962
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CID 105441067
(3-chloro-4-fluorophenyl)-(2-methoxyphenyl)methanol
CID 63094000
(2,5-dichlorophenyl)-(2-methoxyphenyl)methanol
CID 61082800
2-(4-chlorophenyl)-1-(2-fluoro-3-methoxyphenyl)ethanol
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3,3,3-trifluoro-1-(2-methoxyphenyl)-2-(trifluoromethyl)propan-1-amine
CID 103311703
3,4,4,4-tetrafluoro-1-(2-methoxyphenyl)-3-(trifluoromethyl)butan-1-ol
CID 156764449
(2,5-difluorophenyl)-(2-methoxyphenyl)methanol
CID 61100106
1-chloro-4-[2-chloro-2-(2-methoxyphenyl)ethyl]benzene
CID 63543868
(S)-chloro-[2-(trifluoromethoxy)phenyl]methanol
CID 130359004
1-chloro-1-(2-methoxyphenyl)propan-2-ol
CID 69345469
2-(4-chlorophenyl)-2-(2-methoxyphenyl)ethanamine
CID 82023303

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-2,4,4,4-tetrafluoro-1-(2-methoxyphenyl)but-2-en-1-ol?
The IUPAC name of (E)-3-(4-chlorophenyl)-2,4,4,4-tetrafluoro-1-(2-methoxyphenyl)but-2-en-1-ol (CID 12008353) is (E)-3-(4-chlorophenyl)-2,4,4,4-tetrafluoro-1-(2-methoxyphenyl)but-2-en-1-ol.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-2,4,4,4-tetrafluoro-1-(2-methoxyphenyl)but-2-en-1-ol?
The canonical SMILES for (E)-3-(4-chlorophenyl)-2,4,4,4-tetrafluoro-1-(2-methoxyphenyl)but-2-en-1-ol is COc1ccccc1C(O)/C(F)=C(/c1ccc(Cl)cc1)C(F)(F)F.
What is the InChIKey of (E)-3-(4-chlorophenyl)-2,4,4,4-tetrafluoro-1-(2-methoxyphenyl)but-2-en-1-ol?
The InChIKey is IXDPKSJFIUHIHV-CCEZHUSRSA-N. The full InChI is InChI=1S/C17H13ClF4O2/c1-24-13-5-3-2-4-12(13)16(23)15(19)14(17(20,21)22)10-6-8-11(18)9-7-10/h2-9,16,23H,1H3/b15-14+.
What are the key properties of (E)-3-(4-chlorophenyl)-2,4,4,4-tetrafluoro-1-(2-methoxyphenyl)but-2-en-1-ol?
(E)-3-(4-chlorophenyl)-2,4,4,4-tetrafluoro-1-(2-methoxyphenyl)but-2-en-1-ol has a molecular weight of 360.73 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-2,4,4,4-tetrafluoro-1-(2-methoxyphenyl)but-2-en-1-ol is sourced from PubChem (CID 12008353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).