[2-(benzotriazol-1-yl)-1-(3-methoxyphenyl)ethyl] pyridine-4-carboxylate

C21H18N4O3 — CID 91035466

IUPAC[2-(benzotriazol-1-yl)-1-(3-methoxyphenyl)ethyl] pyridine-4-carboxylate
SMILESCOc1cccc(C(Cn2nnc3ccccc32)OC(=O)c2ccncc2)c1
InChIInChI=1S/C21H18N4O3/c1-27-17-6-4-5-16(13-17)20(28-21(26)15-9-11-22-12-10-15)14-25-19-8-3-2-7-18(19)23-24-25/h2-13,20H,14H2,1H3
InChIKeyKMVCPPQNOPZFAM-UHFFFAOYSA-N
MW374.40 g/mol
LogP3.43
Rot. Bonds6

About [2-(benzotriazol-1-yl)-1-(3-methoxyphenyl)ethyl] pyridine-4-carboxylate

[2-(benzotriazol-1-yl)-1-(3-methoxyphenyl)ethyl] pyridine-4-carboxylate (PubChem CID 91035466) has the molecular formula C21H18N4O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is [2-(benzotriazol-1-yl)-1-(3-methoxyphenyl)ethyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-(benzotriazol-1-yl)-1-(3-methoxyphenyl)ethyl] pyridine-4-carboxylate
PubChem CID91035466
Molecular FormulaC21H18N4O3
Molecular Weight374.40 g/mol
Exact Mass374.14
IUPAC Name[2-(benzotriazol-1-yl)-1-(3-methoxyphenyl)ethyl] pyridine-4-carboxylate
SMILESCOc1cccc(C(Cn2nnc3ccccc32)OC(=O)c2ccncc2)c1
InChIInChI=1S/C21H18N4O3/c1-27-17-6-4-5-16(13-17)20(28-21(26)15-9-11-22-12-10-15)14-25-19-8-3-2-7-18(19)23-24-25/h2-13,20H,14H2,1H3
InChIKeyKMVCPPQNOPZFAM-UHFFFAOYSA-N
XLogP3.43
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(benzotriazol-1-yl)-1-(3-methoxyphenyl)ethyl] pyridine-4-carboxylate?
The IUPAC name of [2-(benzotriazol-1-yl)-1-(3-methoxyphenyl)ethyl] pyridine-4-carboxylate (CID 91035466) is [2-(benzotriazol-1-yl)-1-(3-methoxyphenyl)ethyl] pyridine-4-carboxylate.
What is the SMILES notation for [2-(benzotriazol-1-yl)-1-(3-methoxyphenyl)ethyl] pyridine-4-carboxylate?
The canonical SMILES for [2-(benzotriazol-1-yl)-1-(3-methoxyphenyl)ethyl] pyridine-4-carboxylate is COc1cccc(C(Cn2nnc3ccccc32)OC(=O)c2ccncc2)c1.
What is the InChIKey of [2-(benzotriazol-1-yl)-1-(3-methoxyphenyl)ethyl] pyridine-4-carboxylate?
The InChIKey is KMVCPPQNOPZFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3/c1-27-17-6-4-5-16(13-17)20(28-21(26)15-9-11-22-12-10-15)14-25-19-8-3-2-7-18(19)23-24-25/h2-13,20H,14H2,1H3.
What are the key properties of [2-(benzotriazol-1-yl)-1-(3-methoxyphenyl)ethyl] pyridine-4-carboxylate?
[2-(benzotriazol-1-yl)-1-(3-methoxyphenyl)ethyl] pyridine-4-carboxylate has a molecular weight of 374.40 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzotriazol-1-yl)-1-(3-methoxyphenyl)ethyl] pyridine-4-carboxylate is sourced from PubChem (CID 91035466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).