3-[3-(hydroxymethyl)-4-methylphenyl]-3-[4-methyl-1-(6-phenylmethoxyhexyl)benzotriazol-5-yl]pentanoic acid

C33H41N3O4 — CID 175315663

IUPAC3-[3-(hydroxymethyl)-4-methylphenyl]-3-[4-methyl-1-(6-phenylmethoxyhexyl)benzotriazol-5-yl]pentanoic acid
SMILESCCC(CC(=O)O)(c1ccc(C)c(CO)c1)c1ccc2c(nnn2CCCCCCOCc2ccccc2)c1C
InChIInChI=1S/C33H41N3O4/c1-4-33(21-31(38)39,28-15-14-24(2)27(20-28)22-37)29-16-17-30-32(25(29)3)34-35-36(30)18-10-5-6-11-19-40-23-26-12-8-7-9-13-26/h7-9,12-17,20,37H,4-6,10-11,18-19,21-23H2,1-3H3,(H,38,39)
InChIKeyGXFUHNGODHIPNC-UHFFFAOYSA-N
MW543.71 g/mol
LogP6.49
Rot. Bonds15

About 3-[3-(hydroxymethyl)-4-methylphenyl]-3-[4-methyl-1-(6-phenylmethoxyhexyl)benzotriazol-5-yl]pentanoic acid

3-[3-(hydroxymethyl)-4-methylphenyl]-3-[4-methyl-1-(6-phenylmethoxyhexyl)benzotriazol-5-yl]pentanoic acid (PubChem CID 175315663) has the molecular formula C33H41N3O4 and a molecular weight of 543.71 g/mol. Its IUPAC name is 3-[3-(hydroxymethyl)-4-methylphenyl]-3-[4-methyl-1-(6-phenylmethoxyhexyl)benzotriazol-5-yl]pentanoic acid.

Molecular Properties

Compound Name3-[3-(hydroxymethyl)-4-methylphenyl]-3-[4-methyl-1-(6-phenylmethoxyhexyl)benzotriazol-5-yl]pentanoic acid
PubChem CID175315663
Molecular FormulaC33H41N3O4
Molecular Weight543.71 g/mol
Exact Mass543.31
IUPAC Name3-[3-(hydroxymethyl)-4-methylphenyl]-3-[4-methyl-1-(6-phenylmethoxyhexyl)benzotriazol-5-yl]pentanoic acid
SMILESCCC(CC(=O)O)(c1ccc(C)c(CO)c1)c1ccc2c(nnn2CCCCCCOCc2ccccc2)c1C
InChIInChI=1S/C33H41N3O4/c1-4-33(21-31(38)39,28-15-14-24(2)27(20-28)22-37)29-16-17-30-32(25(29)3)34-35-36(30)18-10-5-6-11-19-40-23-26-12-8-7-9-13-26/h7-9,12-17,20,37H,4-6,10-11,18-19,21-23H2,1-3H3,(H,38,39)
InChIKeyGXFUHNGODHIPNC-UHFFFAOYSA-N
XLogP6.49
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.71
LogP ≤ 56.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-chloro-5-(hydroxymethyl)-4-methylphenyl]methyl]-2-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]butanoic acid
CID 175382381
2-[[3-(hydroxymethyl)-5-methoxy-4-methylphenyl]methyl]-2-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]butanoic acid
CID 175315615
3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]prop-2-enoic acid
CID 175315687
benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 135141962
benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate
CID 135142029
ethyl 3-[4-methyl-3-[(1-methyl-2,2-dioxo-6-phenylmethoxy-4H-2λ6,1,3-benzothiadiazin-3-yl)methyl]phenyl]-3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]propanoate
CID 166061885
[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl] propanoate
CID 175838615
benzyl (3R)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate
CID 135163518
3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoic acid
CID 135123451
ethyl 3-[3-[1-(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)ethyl]-4-methoxyphenyl]-3-[4-methyl-1-(5-phenylmethoxypentyl)benzotriazol-5-yl]propanoate
CID 166061849
acetic acid;5-phenylmethoxypentan-1-ol
CID 71441282
ethyl 3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)methyl]-5-(trifluoromethyl)phenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate
CID 166061817

Frequently Asked Questions

What is the IUPAC name of 3-[3-(hydroxymethyl)-4-methylphenyl]-3-[4-methyl-1-(6-phenylmethoxyhexyl)benzotriazol-5-yl]pentanoic acid?
The IUPAC name of 3-[3-(hydroxymethyl)-4-methylphenyl]-3-[4-methyl-1-(6-phenylmethoxyhexyl)benzotriazol-5-yl]pentanoic acid (CID 175315663) is 3-[3-(hydroxymethyl)-4-methylphenyl]-3-[4-methyl-1-(6-phenylmethoxyhexyl)benzotriazol-5-yl]pentanoic acid.
What is the SMILES notation for 3-[3-(hydroxymethyl)-4-methylphenyl]-3-[4-methyl-1-(6-phenylmethoxyhexyl)benzotriazol-5-yl]pentanoic acid?
The canonical SMILES for 3-[3-(hydroxymethyl)-4-methylphenyl]-3-[4-methyl-1-(6-phenylmethoxyhexyl)benzotriazol-5-yl]pentanoic acid is CCC(CC(=O)O)(c1ccc(C)c(CO)c1)c1ccc2c(nnn2CCCCCCOCc2ccccc2)c1C.
What is the InChIKey of 3-[3-(hydroxymethyl)-4-methylphenyl]-3-[4-methyl-1-(6-phenylmethoxyhexyl)benzotriazol-5-yl]pentanoic acid?
The InChIKey is GXFUHNGODHIPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O4/c1-4-33(21-31(38)39,28-15-14-24(2)27(20-28)22-37)29-16-17-30-32(25(29)3)34-35-36(30)18-10-5-6-11-19-40-23-26-12-8-7-9-13-26/h7-9,12-17,20,37H,4-6,10-11,18-19,21-23H2,1-3H3,(H,38,39).
What are the key properties of 3-[3-(hydroxymethyl)-4-methylphenyl]-3-[4-methyl-1-(6-phenylmethoxyhexyl)benzotriazol-5-yl]pentanoic acid?
3-[3-(hydroxymethyl)-4-methylphenyl]-3-[4-methyl-1-(6-phenylmethoxyhexyl)benzotriazol-5-yl]pentanoic acid has a molecular weight of 543.71 g/mol, XLogP of 6.49, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(hydroxymethyl)-4-methylphenyl]-3-[4-methyl-1-(6-phenylmethoxyhexyl)benzotriazol-5-yl]pentanoic acid is sourced from PubChem (CID 175315663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).