ethyl (Z)-3-[4-hydroxy-2,3-bis(trifluoromethyl)phenyl]prop-2-enoate

C13H10F6O3 — CID 87973811

IUPACethyl (Z)-3-[4-hydroxy-2,3-bis(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C\c1ccc(O)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C13H10F6O3/c1-2-22-9(21)6-4-7-3-5-8(20)11(13(17,18)19)10(7)12(14,15)16/h3-6,20H,2H2,1H3/b6-4-
InChIKeyIRKRVOGEFCMJNF-XQRVVYSFSA-N
MW328.21 g/mol
LogP4.01
Rot. Bonds3

About ethyl (Z)-3-[4-hydroxy-2,3-bis(trifluoromethyl)phenyl]prop-2-enoate

ethyl (Z)-3-[4-hydroxy-2,3-bis(trifluoromethyl)phenyl]prop-2-enoate (PubChem CID 87973811) has the molecular formula C13H10F6O3 and a molecular weight of 328.21 g/mol. Its IUPAC name is ethyl (Z)-3-[4-hydroxy-2,3-bis(trifluoromethyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[4-hydroxy-2,3-bis(trifluoromethyl)phenyl]prop-2-enoate
PubChem CID87973811
Molecular FormulaC13H10F6O3
Molecular Weight328.21 g/mol
Exact Mass328.05
IUPAC Nameethyl (Z)-3-[4-hydroxy-2,3-bis(trifluoromethyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C\c1ccc(O)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C13H10F6O3/c1-2-22-9(21)6-4-7-3-5-8(20)11(13(17,18)19)10(7)12(14,15)16/h3-6,20H,2H2,1H3/b6-4-
InChIKeyIRKRVOGEFCMJNF-XQRVVYSFSA-N
XLogP4.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 90656941
ethyl (E)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 23919060
ethyl 3-(4-hydroxy-2,3-dimethoxyphenyl)prop-2-enoate
CID 174504187
4-(3-ethoxy-3-oxoprop-1-enyl)-3-(trifluoromethyl)benzoic acid
CID 169481061
ethyl (E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 10825341
ethyl (E)-3-(2,5-dihydroxyphenyl)prop-2-enoate
CID 6441630
ethyl 3-(7-hydroxy-2,3-dihydro-1H-inden-4-yl)prop-2-enoate
CID 76832044
ethyl 4-hydroxy-2,3-bis(trifluoromethyl)benzoate
CID 134639084
ethyl (E)-3-(4-hydroxy-2-methylphenyl)prop-2-enoate
CID 86730658
ethyl 3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 85440976
ethyl (E)-3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 12536283
ethyl 3-[2-cyano-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 169481036

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[4-hydroxy-2,3-bis(trifluoromethyl)phenyl]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-[4-hydroxy-2,3-bis(trifluoromethyl)phenyl]prop-2-enoate (CID 87973811) is ethyl (Z)-3-[4-hydroxy-2,3-bis(trifluoromethyl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[4-hydroxy-2,3-bis(trifluoromethyl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[4-hydroxy-2,3-bis(trifluoromethyl)phenyl]prop-2-enoate is CCOC(=O)/C=C\c1ccc(O)c(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of ethyl (Z)-3-[4-hydroxy-2,3-bis(trifluoromethyl)phenyl]prop-2-enoate?
The InChIKey is IRKRVOGEFCMJNF-XQRVVYSFSA-N. The full InChI is InChI=1S/C13H10F6O3/c1-2-22-9(21)6-4-7-3-5-8(20)11(13(17,18)19)10(7)12(14,15)16/h3-6,20H,2H2,1H3/b6-4-.
What are the key properties of ethyl (Z)-3-[4-hydroxy-2,3-bis(trifluoromethyl)phenyl]prop-2-enoate?
ethyl (Z)-3-[4-hydroxy-2,3-bis(trifluoromethyl)phenyl]prop-2-enoate has a molecular weight of 328.21 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[4-hydroxy-2,3-bis(trifluoromethyl)phenyl]prop-2-enoate is sourced from PubChem (CID 87973811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).