(3-methoxyphenyl) 3-[1-(4-hydroxybutyl)-4-methylbenzotriazol-5-yl]propanoate

C21H25N3O4 — CID 175838702

IUPAC(3-methoxyphenyl) 3-[1-(4-hydroxybutyl)-4-methylbenzotriazol-5-yl]propanoate
SMILESCOc1cccc(OC(=O)CCc2ccc3c(nnn3CCCCO)c2C)c1
InChIInChI=1S/C21H25N3O4/c1-15-16(8-10-19-21(15)22-23-24(19)12-3-4-13-25)9-11-20(26)28-18-7-5-6-17(14-18)27-2/h5-8,10,14,25H,3-4,9,11-13H2,1-2H3
InChIKeyHHBXVJROGDONTM-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.06
Rot. Bonds9

About (3-methoxyphenyl) 3-[1-(4-hydroxybutyl)-4-methylbenzotriazol-5-yl]propanoate

(3-methoxyphenyl) 3-[1-(4-hydroxybutyl)-4-methylbenzotriazol-5-yl]propanoate (PubChem CID 175838702) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is (3-methoxyphenyl) 3-[1-(4-hydroxybutyl)-4-methylbenzotriazol-5-yl]propanoate.

Molecular Properties

Compound Name(3-methoxyphenyl) 3-[1-(4-hydroxybutyl)-4-methylbenzotriazol-5-yl]propanoate
PubChem CID175838702
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name(3-methoxyphenyl) 3-[1-(4-hydroxybutyl)-4-methylbenzotriazol-5-yl]propanoate
SMILESCOc1cccc(OC(=O)CCc2ccc3c(nnn3CCCCO)c2C)c1
InChIInChI=1S/C21H25N3O4/c1-15-16(8-10-19-21(15)22-23-24(19)12-3-4-13-25)9-11-20(26)28-18-7-5-6-17(14-18)27-2/h5-8,10,14,25H,3-4,9,11-13H2,1-2H3
InChIKeyHHBXVJROGDONTM-UHFFFAOYSA-N
XLogP3.06
TPSA86.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.06
H-Bond Donors ≤ 51
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 (3-methoxyphenyl) 3-[1-(4-hydroxybutyl)-4-methylbenzotriazol-5-yl]propanoate?
The IUPAC name of (3-methoxyphenyl) 3-[1-(4-hydroxybutyl)-4-methylbenzotriazol-5-yl]propanoate (CID 175838702) is (3-methoxyphenyl) 3-[1-(4-hydroxybutyl)-4-methylbenzotriazol-5-yl]propanoate.
What is the SMILES notation for (3-methoxyphenyl) 3-[1-(4-hydroxybutyl)-4-methylbenzotriazol-5-yl]propanoate?
The canonical SMILES for (3-methoxyphenyl) 3-[1-(4-hydroxybutyl)-4-methylbenzotriazol-5-yl]propanoate is COc1cccc(OC(=O)CCc2ccc3c(nnn3CCCCO)c2C)c1.
What is the InChIKey of (3-methoxyphenyl) 3-[1-(4-hydroxybutyl)-4-methylbenzotriazol-5-yl]propanoate?
The InChIKey is HHBXVJROGDONTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-15-16(8-10-19-21(15)22-23-24(19)12-3-4-13-25)9-11-20(26)28-18-7-5-6-17(14-18)27-2/h5-8,10,14,25H,3-4,9,11-13H2,1-2H3.
What are the key properties of (3-methoxyphenyl) 3-[1-(4-hydroxybutyl)-4-methylbenzotriazol-5-yl]propanoate?
(3-methoxyphenyl) 3-[1-(4-hydroxybutyl)-4-methylbenzotriazol-5-yl]propanoate has a molecular weight of 383.45 g/mol, XLogP of 3.06, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl) 3-[1-(4-hydroxybutyl)-4-methylbenzotriazol-5-yl]propanoate is sourced from PubChem (CID 175838702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).