ethyl 4-(5-methoxybenzotriazol-1-yl)butanoate

C13H17N3O3 — CID 155778318

IUPACethyl 4-(5-methoxybenzotriazol-1-yl)butanoate
SMILESCCOC(=O)CCCn1nnc2cc(OC)ccc21
InChIInChI=1S/C13H17N3O3/c1-3-19-13(17)5-4-8-16-12-7-6-10(18-2)9-11(12)14-15-16/h6-7,9H,3-5,8H2,1-2H3
InChIKeyOICCBYQWYNZSHO-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.78
Rot. Bonds6

About ethyl 4-(5-methoxybenzotriazol-1-yl)butanoate

ethyl 4-(5-methoxybenzotriazol-1-yl)butanoate (PubChem CID 155778318) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is ethyl 4-(5-methoxybenzotriazol-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 4-(5-methoxybenzotriazol-1-yl)butanoate
PubChem CID155778318
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Nameethyl 4-(5-methoxybenzotriazol-1-yl)butanoate
SMILESCCOC(=O)CCCn1nnc2cc(OC)ccc21
InChIInChI=1S/C13H17N3O3/c1-3-19-13(17)5-4-8-16-12-7-6-10(18-2)9-11(12)14-15-16/h6-7,9H,3-5,8H2,1-2H3
InChIKeyOICCBYQWYNZSHO-UHFFFAOYSA-N
XLogP1.78
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-(5-methylbenzotriazol-1-yl)acetate
CID 71658803
2-(5-methoxybenzotriazol-1-yl)acetaldehyde
CID 83829654
ethyl 1-(2-aminoethyl)benzotriazole-5-carboxylate
CID 91811951
ethyl 2-(5-methoxybenzotriazol-1-yl)benzoate
CID 102097625
ethyl 6-(2-methoxy-9-oxoacridin-10-yl)hexanoate
CID 66663531
ethyl 3-(5-methoxyindazol-2-yl)propanoate
CID 166786930
ethyl 4-[3-(4-methoxyphenyl)-2-oxoquinolin-1-yl]butanoate
CID 13180335
2-(4-methoxyphenoxy)ethyl 1-ethylbenzotriazole-5-carboxylate
CID 7805787
ethyl 1-(2-phenylethyl)benzotriazole-5-carboxylate
CID 4913004
ethyl 4-(2-formyl-5-methoxyphenoxy)butanoate
CID 146282312
4-(5-methoxy-2-methylbenzimidazol-1-yl)butanoic acid
CID 83418426
ethyl 8-(2,4-dimethoxyphenyl)-8-oxooctanoate
CID 24727597

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-methoxybenzotriazol-1-yl)butanoate?
The IUPAC name of ethyl 4-(5-methoxybenzotriazol-1-yl)butanoate (CID 155778318) is ethyl 4-(5-methoxybenzotriazol-1-yl)butanoate.
What is the SMILES notation for ethyl 4-(5-methoxybenzotriazol-1-yl)butanoate?
The canonical SMILES for ethyl 4-(5-methoxybenzotriazol-1-yl)butanoate is CCOC(=O)CCCn1nnc2cc(OC)ccc21.
What is the InChIKey of ethyl 4-(5-methoxybenzotriazol-1-yl)butanoate?
The InChIKey is OICCBYQWYNZSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-3-19-13(17)5-4-8-16-12-7-6-10(18-2)9-11(12)14-15-16/h6-7,9H,3-5,8H2,1-2H3.
What are the key properties of ethyl 4-(5-methoxybenzotriazol-1-yl)butanoate?
ethyl 4-(5-methoxybenzotriazol-1-yl)butanoate has a molecular weight of 263.30 g/mol, XLogP of 1.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-methoxybenzotriazol-1-yl)butanoate is sourced from PubChem (CID 155778318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).