[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl] propanoate

C22H27N3O4 — CID 175838615

IUPAC[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl] propanoate
SMILESCCC(=O)Oc1ccc2c(nnn2CCCCOCc2ccc(OC)cc2)c1C
InChIInChI=1S/C22H27N3O4/c1-4-21(26)29-20-12-11-19-22(16(20)2)23-24-25(19)13-5-6-14-28-15-17-7-9-18(27-3)10-8-17/h7-12H,4-6,13-15H2,1-3H3
InChIKeySHGWGIGGFAVIFO-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.06
Rot. Bonds10

About [1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl] propanoate

[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl] propanoate (PubChem CID 175838615) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is [1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl] propanoate.

Molecular Properties

Compound Name[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl] propanoate
PubChem CID175838615
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl] propanoate
SMILESCCC(=O)Oc1ccc2c(nnn2CCCCOCc2ccc(OC)cc2)c1C
InChIInChI=1S/C22H27N3O4/c1-4-21(26)29-20-12-11-19-22(16(20)2)23-24-25(19)13-5-6-14-28-15-17-7-9-18(27-3)10-8-17/h7-12H,4-6,13-15H2,1-3H3
InChIKeySHGWGIGGFAVIFO-UHFFFAOYSA-N
XLogP4.06
TPSA75.47 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl] propanoate?
The IUPAC name of [1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl] propanoate (CID 175838615) is [1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl] propanoate.
What is the SMILES notation for [1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl] propanoate?
The canonical SMILES for [1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl] propanoate is CCC(=O)Oc1ccc2c(nnn2CCCCOCc2ccc(OC)cc2)c1C.
What is the InChIKey of [1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl] propanoate?
The InChIKey is SHGWGIGGFAVIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-4-21(26)29-20-12-11-19-22(16(20)2)23-24-25(19)13-5-6-14-28-15-17-7-9-18(27-3)10-8-17/h7-12H,4-6,13-15H2,1-3H3.
What are the key properties of [1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl] propanoate?
[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl] propanoate has a molecular weight of 397.48 g/mol, XLogP of 4.06, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl] propanoate is sourced from PubChem (CID 175838615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).