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

C19H16ClN3O4 — CID 155926936

IUPAC(E)-3-[4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-3-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)ccc1OCc1cn(-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C19H16ClN3O4/c1-26-18-10-13(3-9-19(24)25)2-8-17(18)27-12-15-11-23(22-21-15)16-6-4-14(20)5-7-16/h2-11H,12H2,1H3,(H,24,25)/b9-3+
InChIKeyJVJONXIEDSSKMI-YCRREMRBSA-N
MW385.81 g/mol
LogP3.61
Rot. Bonds7

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

(E)-3-[4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-3-methoxyphenyl]prop-2-enoic acid (PubChem CID 155926936) has the molecular formula C19H16ClN3O4 and a molecular weight of 385.81 g/mol. Its IUPAC name is (E)-3-[4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-3-methoxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-3-methoxyphenyl]prop-2-enoic acid
PubChem CID155926936
Molecular FormulaC19H16ClN3O4
Molecular Weight385.81 g/mol
Exact Mass385.08
IUPAC Name(E)-3-[4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-3-methoxyphenyl]prop-2-enoic acid
SMILESCOc1cc(/C=C/C(=O)O)ccc1OCc1cn(-c2ccc(Cl)cc2)nn1
InChIInChI=1S/C19H16ClN3O4/c1-26-18-10-13(3-9-19(24)25)2-8-17(18)27-12-15-11-23(22-21-15)16-6-4-14(20)5-7-16/h2-11H,12H2,1H3,(H,24,25)/b9-3+
InChIKeyJVJONXIEDSSKMI-YCRREMRBSA-N
XLogP3.61
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.81
LogP ≤ 53.61
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-methoxyphenyl)triazol-4-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 145990438
hCAIX-IN-8
CID 155927945
4-[4-[[4-[(E)-2-carboxyethenyl]-2-methoxyphenoxy]methyl]triazol-1-yl]benzoic acid
CID 156017387
4-hydroxy-6-methyl-3-[(E)-3-[4-[(1-phenyltriazol-4-yl)methoxy]phenyl]prop-2-enoyl]pyran-2-one
CID 162645236
4-hydroxy-3-[(E)-3-[4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]prop-2-enoyl]-6-methylpyran-2-one
CID 162653524
[1-(2-chlorophenyl)triazol-4-yl]methyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate
CID 118733083
[1-(2,4-dichlorophenyl)triazol-4-yl]methyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate
CID 118733174
[1-(3,4-dichlorophenyl)triazol-4-yl]methyl (2E,4E)-5-(1,3-benzodioxol-5-yl)penta-2,4-dienoate
CID 118733175
(E)-4-[4-[[1-(2,6-dichlorophenyl)triazol-4-yl]methoxy]-3-methoxyphenyl]but-3-en-2-one
CID 145979046
(E)-4-[3-methoxy-4-[[1-(3-methoxyphenyl)triazol-4-yl]methoxy]phenyl]but-3-en-2-one
CID 145981776
(E)-4-[3-methoxy-4-[[1-(2-methoxyphenyl)triazol-4-yl]methoxy]phenyl]but-3-en-2-one
CID 145987070
(E)-4-[3-methoxy-4-[[1-(4-methoxyphenyl)triazol-4-yl]methoxy]phenyl]but-3-en-2-one
CID 145989388

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-3-methoxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-3-methoxyphenyl]prop-2-enoic acid (CID 155926936) is (E)-3-[4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-3-methoxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-3-methoxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-3-methoxyphenyl]prop-2-enoic acid is COc1cc(/C=C/C(=O)O)ccc1OCc1cn(-c2ccc(Cl)cc2)nn1.
What is the InChIKey of (E)-3-[4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-3-methoxyphenyl]prop-2-enoic acid?
The InChIKey is JVJONXIEDSSKMI-YCRREMRBSA-N. The full InChI is InChI=1S/C19H16ClN3O4/c1-26-18-10-13(3-9-19(24)25)2-8-17(18)27-12-15-11-23(22-21-15)16-6-4-14(20)5-7-16/h2-11H,12H2,1H3,(H,24,25)/b9-3+.
What are the key properties of (E)-3-[4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-3-methoxyphenyl]prop-2-enoic acid?
(E)-3-[4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-3-methoxyphenyl]prop-2-enoic acid has a molecular weight of 385.81 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]-3-methoxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 155926936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).