3-[[4-(3-carboxyphenoxy)-6-ethoxy-1,3,5-triazin-2-yl]oxy]benzoic acid

C19H15N3O7 — CID 660047

IUPAC3-[[4-(3-carboxyphenoxy)-6-ethoxy-1,3,5-triazin-2-yl]oxy]benzoic acid
SMILESCCOc1nc(Oc2cccc(C(=O)O)c2)nc(Oc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C19H15N3O7/c1-2-27-17-20-18(28-13-7-3-5-11(9-13)15(23)24)22-19(21-17)29-14-8-4-6-12(10-14)16(25)26/h3-10H,2H2,1H3,(H,23,24)(H,25,26)
InChIKeyHMAVMGYVGLNEKY-UHFFFAOYSA-N
MW397.34 g/mol
LogP3.25
Rot. Bonds8

About 3-[[4-(3-carboxyphenoxy)-6-ethoxy-1,3,5-triazin-2-yl]oxy]benzoic acid

3-[[4-(3-carboxyphenoxy)-6-ethoxy-1,3,5-triazin-2-yl]oxy]benzoic acid (PubChem CID 660047) has the molecular formula C19H15N3O7 and a molecular weight of 397.34 g/mol. Its IUPAC name is 3-[[4-(3-carboxyphenoxy)-6-ethoxy-1,3,5-triazin-2-yl]oxy]benzoic acid.

Molecular Properties

Compound Name3-[[4-(3-carboxyphenoxy)-6-ethoxy-1,3,5-triazin-2-yl]oxy]benzoic acid
PubChem CID660047
Molecular FormulaC19H15N3O7
Molecular Weight397.34 g/mol
Exact Mass397.09
IUPAC Name3-[[4-(3-carboxyphenoxy)-6-ethoxy-1,3,5-triazin-2-yl]oxy]benzoic acid
SMILESCCOc1nc(Oc2cccc(C(=O)O)c2)nc(Oc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C19H15N3O7/c1-2-27-17-20-18(28-13-7-3-5-11(9-13)15(23)24)22-19(21-17)29-14-8-4-6-12(10-14)16(25)26/h3-10H,2H2,1H3,(H,23,24)(H,25,26)
InChIKeyHMAVMGYVGLNEKY-UHFFFAOYSA-N
XLogP3.25
TPSA140.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.34
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[[4-(3-carboxyphenoxy)-6-ethoxy-1,3,5-triazin-2-yl]oxy]benzoic acid with MolForge

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Related Compounds

Benzoic acid, 4,4'-[(6-methoxy-1,3,5-triazine-2,4-diyl)bis(oxy)]bis-
CID 1922350
Methyl 2-[(4,6-dimethoxy-1,3,5-triazin-2-yl)oxy]benzoate
CID 4159286
2-(4-Methoxybenzoyloxy)-4,6-dimethoxy-1,3,5-triazine
CID 14783084
3,3',3''-[1,3,5-Triazine-2,4,6-triyltris(oxy)]tribenzaldehyde
CID 14044295
4,4',4''-(1,3,5-Triazine-2,4,6-triyltris(oxy))tris(benzoic acid)
CID 15606988
2-[(4,6-Dimethoxy-1,3,5-triazin-2-yl)oxy]-6-(4-fluorophenyl)benzoic acid
CID 56695194
2-[(4,6-Dimethoxy-1,3,5-triazin-2-yl)oxy]benzoic acid
CID 4159214
Dimethyl 3,3'-(6-cyano-1,3,5-triazine-2,4-diyldi-oxy)dibenzoate
CID 24859326
4,6-Bis(p-carboxyphenoxy)-sym-triazine
CID 85530129
[4-[(4,6-Dimethoxy-1,3,5-triazin-2-yl)oxy]phenyl]-phenylmethanone
CID 85948622
2-(4-Methoxybenzoyloxy)-4,6-diphenoxy-1,3,5-triazine
CID 129696183
4-Methoxybenzoic acid 4,6-dibenzyloxy-[1,3,5]triazin-2-yl ester
CID 129830860

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-carboxyphenoxy)-6-ethoxy-1,3,5-triazin-2-yl]oxy]benzoic acid?
The IUPAC name of 3-[[4-(3-carboxyphenoxy)-6-ethoxy-1,3,5-triazin-2-yl]oxy]benzoic acid (CID 660047) is 3-[[4-(3-carboxyphenoxy)-6-ethoxy-1,3,5-triazin-2-yl]oxy]benzoic acid.
What is the SMILES notation for 3-[[4-(3-carboxyphenoxy)-6-ethoxy-1,3,5-triazin-2-yl]oxy]benzoic acid?
The canonical SMILES for 3-[[4-(3-carboxyphenoxy)-6-ethoxy-1,3,5-triazin-2-yl]oxy]benzoic acid is CCOc1nc(Oc2cccc(C(=O)O)c2)nc(Oc2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[[4-(3-carboxyphenoxy)-6-ethoxy-1,3,5-triazin-2-yl]oxy]benzoic acid?
The InChIKey is HMAVMGYVGLNEKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O7/c1-2-27-17-20-18(28-13-7-3-5-11(9-13)15(23)24)22-19(21-17)29-14-8-4-6-12(10-14)16(25)26/h3-10H,2H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 3-[[4-(3-carboxyphenoxy)-6-ethoxy-1,3,5-triazin-2-yl]oxy]benzoic acid?
3-[[4-(3-carboxyphenoxy)-6-ethoxy-1,3,5-triazin-2-yl]oxy]benzoic acid has a molecular weight of 397.34 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-carboxyphenoxy)-6-ethoxy-1,3,5-triazin-2-yl]oxy]benzoic acid is sourced from PubChem (CID 660047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).