(E)-3-[4-[(1-benzyltriazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoic acid

C20H19N3O4 — CID 118730902

IUPAC(E)-3-[4-[(1-benzyltriazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)ccc1OCc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C20H19N3O4/c1-26-19-11-15(8-10-20(24)25)7-9-18(19)27-14-17-13-23(22-21-17)12-16-5-3-2-4-6-16/h2-11,13H,12,14H2,1H3,(H,24,25)/b10-8+
InChIKeyBUWMPLNPXDEXSK-CSKARUKUSA-N
MW365.39 g/mol
LogP3.01
Rot. Bonds8

About (E)-3-[4-[(1-benzyltriazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoic acid

(E)-3-[4-[(1-benzyltriazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoic acid (PubChem CID 118730902) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is (E)-3-[4-[(1-benzyltriazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(1-benzyltriazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
PubChem CID118730902
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name(E)-3-[4-[(1-benzyltriazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)ccc1OCc1cn(Cc2ccccc2)nn1
InChIInChI=1S/C20H19N3O4/c1-26-19-11-15(8-10-20(24)25)7-9-18(19)27-14-17-13-23(22-21-17)12-16-5-3-2-4-6-16/h2-11,13H,12,14H2,1H3,(H,24,25)/b10-8+
InChIKeyBUWMPLNPXDEXSK-CSKARUKUSA-N
XLogP3.01
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1-(2-Fluorobenzyl)-1H-1,2,3-triazol-4-yl)methyl 2-(2-oxo-2H-chromen-4-yloxy)acetate (8h)
CID 118796598
(1-(3-Fluorobenzyl)-1H-1,2,3-triazol-4-yl)methyl 2-(2-oxo-2H-chromen-4-yloxy)acetate (8i)
CID 118796599
(1-(4-Fluorobenzyl)-1H-1,2,3-triazol-4-yl)methyl 2-(2-oxo-2H-chromen-4-yloxy)acetate (8j)
CID 118796600
(E)-2-(4-(cinnamoyloxymethyl)-1H-1,2,3-triazol-1-yl)ethyl 3-(3,4-dihydroxyphenyl)acrylate
CID 44255843
(E)-(1-(2-((E)-3-(3,4-dihydroxyphenyl)acryloyloxy)ethyl)-1H-1,2,3-triazol-4-yl)methyl 3-(3,4-dihydroxyphenyl)acrylate
CID 44255873
2-[4-[(4-Acetyl-2-methoxyphenoxy)methyl]-1-triazolyl]-1-(4-hydroxyphenyl)ethanone
CID 45480010
4-Hydroxy-4-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]cyclohexa-2,5-dien-1-one
CID 46211695
(1E,4E)-1-[4-[[1-(9-hydroxynonyl)triazol-4-yl]methoxy]-3,5-dimethoxyphenyl]-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one
CID 46231977
(1E,4E)-1-[3,5-dimethoxy-4-[[1-[[4-(oxan-2-yloxy)phenyl]methyl]triazol-4-yl]methoxy]phenyl]-5-(3,4,5-trimethoxyphenyl)penta-1,4-dien-3-one
CID 46231979
1-[[4-[(1-Butyltriazol-4-yl)methoxy]-3-methoxyphenyl]methyl]-4-(2-methoxyphenyl)piperazine
CID 53363109
1-[[4-[[1-(2-Ethoxyethyl)triazol-4-yl]methoxy]-3-methoxyphenyl]methyl]-4-(2-methoxyphenyl)piperazine
CID 53363199
1-[[4-[3-[1-(2-Ethoxyethyl)triazol-4-yl]propoxy]-3-methoxyphenyl]methyl]-4-(2-methoxyphenyl)piperazine
CID 53363200

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(1-benzyltriazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(1-benzyltriazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoic acid (CID 118730902) is (E)-3-[4-[(1-benzyltriazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(1-benzyltriazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(1-benzyltriazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoic acid is COc1cc(/C=C/C(=O)O)ccc1OCc1cn(Cc2ccccc2)nn1.
What is the InChIKey of (E)-3-[4-[(1-benzyltriazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoic acid?
The InChIKey is BUWMPLNPXDEXSK-CSKARUKUSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-26-19-11-15(8-10-20(24)25)7-9-18(19)27-14-17-13-23(22-21-17)12-16-5-3-2-4-6-16/h2-11,13H,12,14H2,1H3,(H,24,25)/b10-8+.
What are the key properties of (E)-3-[4-[(1-benzyltriazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoic acid?
(E)-3-[4-[(1-benzyltriazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoic acid has a molecular weight of 365.39 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(1-benzyltriazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 118730902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).