2-[[3-(hydroxymethyl)-5-methoxy-4-methylphenyl]methyl]-2-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]butanoic acid

C32H39N3O5 — CID 175315615

IUPAC2-[[3-(hydroxymethyl)-5-methoxy-4-methylphenyl]methyl]-2-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]butanoic acid
SMILESCCC(Cc1cc(CO)c(C)c(OC)c1)(C(=O)O)c1ccc2c(nnn2CCCCOCc2ccccc2)c1C
InChIInChI=1S/C32H39N3O5/c1-5-32(31(37)38,19-25-17-26(20-36)22(2)29(18-25)39-4)27-13-14-28-30(23(27)3)33-34-35(28)15-9-10-16-40-21-24-11-7-6-8-12-24/h6-8,11-14,17-18,36H,5,9-10,15-16,19-21H2,1-4H3,(H,37,38)
InChIKeyUJWWQGISPVMRDV-UHFFFAOYSA-N
MW545.68 g/mol
LogP5.52
Rot. Bonds14

About 2-[[3-(hydroxymethyl)-5-methoxy-4-methylphenyl]methyl]-2-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]butanoic acid

2-[[3-(hydroxymethyl)-5-methoxy-4-methylphenyl]methyl]-2-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]butanoic acid (PubChem CID 175315615) has the molecular formula C32H39N3O5 and a molecular weight of 545.68 g/mol. Its IUPAC name is 2-[[3-(hydroxymethyl)-5-methoxy-4-methylphenyl]methyl]-2-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]butanoic acid.

Molecular Properties

Compound Name2-[[3-(hydroxymethyl)-5-methoxy-4-methylphenyl]methyl]-2-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]butanoic acid
PubChem CID175315615
Molecular FormulaC32H39N3O5
Molecular Weight545.68 g/mol
Exact Mass545.29
IUPAC Name2-[[3-(hydroxymethyl)-5-methoxy-4-methylphenyl]methyl]-2-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]butanoic acid
SMILESCCC(Cc1cc(CO)c(C)c(OC)c1)(C(=O)O)c1ccc2c(nnn2CCCCOCc2ccccc2)c1C
InChIInChI=1S/C32H39N3O5/c1-5-32(31(37)38,19-25-17-26(20-36)22(2)29(18-25)39-4)27-13-14-28-30(23(27)3)33-34-35(28)15-9-10-16-40-21-24-11-7-6-8-12-24/h6-8,11-14,17-18,36H,5,9-10,15-16,19-21H2,1-4H3,(H,37,38)
InChIKeyUJWWQGISPVMRDV-UHFFFAOYSA-N
XLogP5.52
TPSA106.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.68
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(hydroxymethyl)-5-methoxy-4-methylphenyl]methyl]-2-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]butanoic acid?
The IUPAC name of 2-[[3-(hydroxymethyl)-5-methoxy-4-methylphenyl]methyl]-2-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]butanoic acid (CID 175315615) is 2-[[3-(hydroxymethyl)-5-methoxy-4-methylphenyl]methyl]-2-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]butanoic acid.
What is the SMILES notation for 2-[[3-(hydroxymethyl)-5-methoxy-4-methylphenyl]methyl]-2-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]butanoic acid?
The canonical SMILES for 2-[[3-(hydroxymethyl)-5-methoxy-4-methylphenyl]methyl]-2-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]butanoic acid is CCC(Cc1cc(CO)c(C)c(OC)c1)(C(=O)O)c1ccc2c(nnn2CCCCOCc2ccccc2)c1C.
What is the InChIKey of 2-[[3-(hydroxymethyl)-5-methoxy-4-methylphenyl]methyl]-2-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]butanoic acid?
The InChIKey is UJWWQGISPVMRDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O5/c1-5-32(31(37)38,19-25-17-26(20-36)22(2)29(18-25)39-4)27-13-14-28-30(23(27)3)33-34-35(28)15-9-10-16-40-21-24-11-7-6-8-12-24/h6-8,11-14,17-18,36H,5,9-10,15-16,19-21H2,1-4H3,(H,37,38).
What are the key properties of 2-[[3-(hydroxymethyl)-5-methoxy-4-methylphenyl]methyl]-2-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]butanoic acid?
2-[[3-(hydroxymethyl)-5-methoxy-4-methylphenyl]methyl]-2-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]butanoic acid has a molecular weight of 545.68 g/mol, XLogP of 5.52, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(hydroxymethyl)-5-methoxy-4-methylphenyl]methyl]-2-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]butanoic acid is sourced from PubChem (CID 175315615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).