ethyl 4-(4-methoxybenzotriazol-1-yl)benzoate

C16H15N3O3 — CID 135029755

IUPACethyl 4-(4-methoxybenzotriazol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2nnc3c(OC)cccc32)cc1
InChIInChI=1S/C16H15N3O3/c1-3-22-16(20)11-7-9-12(10-8-11)19-13-5-4-6-14(21-2)15(13)17-18-19/h4-10H,3H2,1-2H3
InChIKeyPHQPFXZHHADUQE-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.61
Rot. Bonds4

About ethyl 4-(4-methoxybenzotriazol-1-yl)benzoate

ethyl 4-(4-methoxybenzotriazol-1-yl)benzoate (PubChem CID 135029755) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is ethyl 4-(4-methoxybenzotriazol-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(4-methoxybenzotriazol-1-yl)benzoate
PubChem CID135029755
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Nameethyl 4-(4-methoxybenzotriazol-1-yl)benzoate
SMILESCCOC(=O)c1ccc(-n2nnc3c(OC)cccc32)cc1
InChIInChI=1S/C16H15N3O3/c1-3-22-16(20)11-7-9-12(10-8-11)19-13-5-4-6-14(21-2)15(13)17-18-19/h4-10H,3H2,1-2H3
InChIKeyPHQPFXZHHADUQE-UHFFFAOYSA-N
XLogP2.61
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methoxybenzotriazol-1-yl)benzoate?
The IUPAC name of ethyl 4-(4-methoxybenzotriazol-1-yl)benzoate (CID 135029755) is ethyl 4-(4-methoxybenzotriazol-1-yl)benzoate.
What is the SMILES notation for ethyl 4-(4-methoxybenzotriazol-1-yl)benzoate?
The canonical SMILES for ethyl 4-(4-methoxybenzotriazol-1-yl)benzoate is CCOC(=O)c1ccc(-n2nnc3c(OC)cccc32)cc1.
What is the InChIKey of ethyl 4-(4-methoxybenzotriazol-1-yl)benzoate?
The InChIKey is PHQPFXZHHADUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-3-22-16(20)11-7-9-12(10-8-11)19-13-5-4-6-14(21-2)15(13)17-18-19/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 4-(4-methoxybenzotriazol-1-yl)benzoate?
ethyl 4-(4-methoxybenzotriazol-1-yl)benzoate has a molecular weight of 297.31 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methoxybenzotriazol-1-yl)benzoate is sourced from PubChem (CID 135029755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).