methyl 5-hydroxy-6-[3-phenylmethoxy-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate

C21H16F3NO4 — CID 66720930

IUPACmethyl 5-hydroxy-6-[3-phenylmethoxy-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(O)c(-c2ccc(C(F)(F)F)c(OCc3ccccc3)c2)n1
InChIInChI=1S/C21H16F3NO4/c1-28-20(27)16-9-10-17(26)19(25-16)14-7-8-15(21(22,23)24)18(11-14)29-12-13-5-3-2-4-6-13/h2-11,26H,12H2,1H3
InChIKeyPTGAUXNUMDQVMW-UHFFFAOYSA-N
MW403.36 g/mol
LogP4.84
Rot. Bonds5

About methyl 5-hydroxy-6-[3-phenylmethoxy-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate

methyl 5-hydroxy-6-[3-phenylmethoxy-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate (PubChem CID 66720930) has the molecular formula C21H16F3NO4 and a molecular weight of 403.36 g/mol. Its IUPAC name is methyl 5-hydroxy-6-[3-phenylmethoxy-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-hydroxy-6-[3-phenylmethoxy-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate
PubChem CID66720930
Molecular FormulaC21H16F3NO4
Molecular Weight403.36 g/mol
Exact Mass403.10
IUPAC Namemethyl 5-hydroxy-6-[3-phenylmethoxy-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(O)c(-c2ccc(C(F)(F)F)c(OCc3ccccc3)c2)n1
InChIInChI=1S/C21H16F3NO4/c1-28-20(27)16-9-10-17(26)19(25-16)14-7-8-15(21(22,23)24)18(11-14)29-12-13-5-3-2-4-6-13/h2-11,26H,12H2,1H3
InChIKeyPTGAUXNUMDQVMW-UHFFFAOYSA-N
XLogP4.84
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-{2-[6-(2-Carboxy-vinyl)-5-decyloxy-pyridin-2-yl]-1-hydroxy-ethyl}-benzoic acid
CID 9826485
3-{6-(2-Carboxy-ethyl)-5-[4-(4-methoxy-phenyl)-butoxy]-pyridin-2-ylmethylsulfanylmethyl}-benzoic acid
CID 10324028
3-{2-[6-(2-Carboxy-ethyl)-5-decyloxy-pyridin-2-yl]-1-hydroxy-ethyl}-benzoic acid
CID 14977894
3-(2-{6-(2-Carboxy-vinyl)-5-[6-(4-methoxy-phenyl)-hexyloxy]-pyridin-2-yl}-1-hydroxy-ethyl)-benzoic acid
CID 14977898
3-[6-(2-Carboxy-vinyl)-5-dodecyloxy-pyridin-2-ylmethoxy]-benzoic acid
CID 14977907
3-[[6-[(E)-2-carboxyethenyl]-5-dodecoxy-1-oxidopyridin-1-ium-2-yl]methoxy]benzoic acid
CID 14977911
3-[[6-[(E)-2-carboxyethenyl]-5-[8-(4-methoxyphenyl)octoxy]-1-oxidopyridin-1-ium-2-yl]methoxy]benzoic acid
CID 14977913
lithium 3-[2-[6-[(E)-3-(3-butoxyphenyl)-3-hydroxyprop-1-enyl]-2-pyridinyl]-1-hydroxyethyl]benzoate
CID 23672807
Lithium 3-[2-[6-[3-(3-butoxyphenyl)-3-hydroxypropyl]-2-pyridinyl]-1-hydroxyethyl]benzoate
CID 23672808
(E)-3-[4-formyl-5-hydroxy-6-methyl-2-[(3-phenoxyphenyl)methyl]-3-pyridinyl]prop-2-enoic acid
CID 76320868
(4-Ethyl-3,5-dimethoxyphenyl)-[6-(3-hydroxy-4-methylphenyl)-2-pyridinyl]methanone
CID 166633998
6-[[3-(1-Hydroxyhexyl)phenoxy]methyl]pyridine-2-carboxylic acid
CID 13560722

Frequently Asked Questions

What is the IUPAC name of methyl 5-hydroxy-6-[3-phenylmethoxy-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-hydroxy-6-[3-phenylmethoxy-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate (CID 66720930) is methyl 5-hydroxy-6-[3-phenylmethoxy-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-hydroxy-6-[3-phenylmethoxy-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-hydroxy-6-[3-phenylmethoxy-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate is COC(=O)c1ccc(O)c(-c2ccc(C(F)(F)F)c(OCc3ccccc3)c2)n1.
What is the InChIKey of methyl 5-hydroxy-6-[3-phenylmethoxy-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate?
The InChIKey is PTGAUXNUMDQVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3NO4/c1-28-20(27)16-9-10-17(26)19(25-16)14-7-8-15(21(22,23)24)18(11-14)29-12-13-5-3-2-4-6-13/h2-11,26H,12H2,1H3.
What are the key properties of methyl 5-hydroxy-6-[3-phenylmethoxy-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate?
methyl 5-hydroxy-6-[3-phenylmethoxy-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate has a molecular weight of 403.36 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-hydroxy-6-[3-phenylmethoxy-4-(trifluoromethyl)phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 66720930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).