methyl 4-[2-hydroxy-4-(trifluoromethoxy)phenyl]but-3-ynoate

C12H9F3O4 — CID 170470301

IUPACmethyl 4-[2-hydroxy-4-(trifluoromethoxy)phenyl]but-3-ynoate
SMILESCOC(=O)CC#Cc1ccc(OC(F)(F)F)cc1O
InChIInChI=1S/C12H9F3O4/c1-18-11(17)4-2-3-8-5-6-9(7-10(8)16)19-12(13,14)15/h5-7,16H,4H2,1H3
InChIKeyXPRVZLZJQWGYBP-UHFFFAOYSA-N
MW274.19 g/mol
LogP2.21
Rot. Bonds2

About methyl 4-[2-hydroxy-4-(trifluoromethoxy)phenyl]but-3-ynoate

methyl 4-[2-hydroxy-4-(trifluoromethoxy)phenyl]but-3-ynoate (PubChem CID 170470301) has the molecular formula C12H9F3O4 and a molecular weight of 274.19 g/mol. Its IUPAC name is methyl 4-[2-hydroxy-4-(trifluoromethoxy)phenyl]but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-[2-hydroxy-4-(trifluoromethoxy)phenyl]but-3-ynoate
PubChem CID170470301
Molecular FormulaC12H9F3O4
Molecular Weight274.19 g/mol
Exact Mass274.05
IUPAC Namemethyl 4-[2-hydroxy-4-(trifluoromethoxy)phenyl]but-3-ynoate
SMILESCOC(=O)CC#Cc1ccc(OC(F)(F)F)cc1O
InChIInChI=1S/C12H9F3O4/c1-18-11(17)4-2-3-8-5-6-9(7-10(8)16)19-12(13,14)15/h5-7,16H,4H2,1H3
InChIKeyXPRVZLZJQWGYBP-UHFFFAOYSA-N
XLogP2.21
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-amino-5-(trifluoromethoxy)phenyl]but-3-ynoate
CID 170470373
methyl 4-(2,4-dihydroxyphenyl)but-3-ynoate
CID 170469040
methyl 4-(4-fluoro-2-methylphenyl)but-3-ynoate
CID 170468980
methyl 4-hydroxy-3-(4-methoxy-4-oxobut-1-ynyl)benzoate
CID 170470056
methyl 4-[2-cyano-5-(trifluoromethyl)phenyl]but-3-ynoate
CID 170470359
methyl 4-[2-(hydrazinecarbonyl)-4-methoxyphenyl]but-3-ynoate
CID 170470349
methyl 2-[2-ethyl-4-(trifluoromethoxy)phenyl]acetate
CID 170999181
9H-fluoren-9-ylmethyl N-[4-[2-hydroxy-4-(trifluoromethoxy)phenyl]but-3-ynyl]carbamate
CID 170461578
methyl 2-[2-iodo-4-(trifluoromethoxy)phenyl]acetate
CID 170998361
methyl 2-[2-sulfanyl-5-(trifluoromethoxy)phenyl]acetate
CID 170999391
methyl 2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetate
CID 170997187
3-chloro-4-(4-methoxy-4-oxobut-1-ynyl)benzoic acid
CID 170469714

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-hydroxy-4-(trifluoromethoxy)phenyl]but-3-ynoate?
The IUPAC name of methyl 4-[2-hydroxy-4-(trifluoromethoxy)phenyl]but-3-ynoate (CID 170470301) is methyl 4-[2-hydroxy-4-(trifluoromethoxy)phenyl]but-3-ynoate.
What is the SMILES notation for methyl 4-[2-hydroxy-4-(trifluoromethoxy)phenyl]but-3-ynoate?
The canonical SMILES for methyl 4-[2-hydroxy-4-(trifluoromethoxy)phenyl]but-3-ynoate is COC(=O)CC#Cc1ccc(OC(F)(F)F)cc1O.
What is the InChIKey of methyl 4-[2-hydroxy-4-(trifluoromethoxy)phenyl]but-3-ynoate?
The InChIKey is XPRVZLZJQWGYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3O4/c1-18-11(17)4-2-3-8-5-6-9(7-10(8)16)19-12(13,14)15/h5-7,16H,4H2,1H3.
What are the key properties of methyl 4-[2-hydroxy-4-(trifluoromethoxy)phenyl]but-3-ynoate?
methyl 4-[2-hydroxy-4-(trifluoromethoxy)phenyl]but-3-ynoate has a molecular weight of 274.19 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-hydroxy-4-(trifluoromethoxy)phenyl]but-3-ynoate is sourced from PubChem (CID 170470301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).