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

C31H36ClN3O4 — CID 175382381

IUPAC2-[[3-chloro-5-(hydroxymethyl)-4-methylphenyl]methyl]-2-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]butanoic acid
SMILESCCC(Cc1cc(Cl)c(C)c(CO)c1)(C(=O)O)c1ccc2c(nnn2CCCCOCc2ccccc2)c1C
InChIInChI=1S/C31H36ClN3O4/c1-4-31(30(37)38,18-24-16-25(19-36)21(2)27(32)17-24)26-12-13-28-29(22(26)3)33-34-35(28)14-8-9-15-39-20-23-10-6-5-7-11-23/h5-7,10-13,16-17,36H,4,8-9,14-15,18-20H2,1-3H3,(H,37,38)
InChIKeyCXGNRIPHLWHOTK-UHFFFAOYSA-N
MW550.10 g/mol
LogP6.17
Rot. Bonds13

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

2-[[3-chloro-5-(hydroxymethyl)-4-methylphenyl]methyl]-2-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]butanoic acid (PubChem CID 175382381) has the molecular formula C31H36ClN3O4 and a molecular weight of 550.10 g/mol. Its IUPAC name is 2-[[3-chloro-5-(hydroxymethyl)-4-methylphenyl]methyl]-2-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]butanoic acid.

Molecular Properties

Compound Name2-[[3-chloro-5-(hydroxymethyl)-4-methylphenyl]methyl]-2-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]butanoic acid
PubChem CID175382381
Molecular FormulaC31H36ClN3O4
Molecular Weight550.10 g/mol
Exact Mass549.24
IUPAC Name2-[[3-chloro-5-(hydroxymethyl)-4-methylphenyl]methyl]-2-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]butanoic acid
SMILESCCC(Cc1cc(Cl)c(C)c(CO)c1)(C(=O)O)c1ccc2c(nnn2CCCCOCc2ccccc2)c1C
InChIInChI=1S/C31H36ClN3O4/c1-4-31(30(37)38,18-24-16-25(19-36)21(2)27(32)17-24)26-12-13-28-29(22(26)3)33-34-35(28)14-8-9-15-39-20-23-10-6-5-7-11-23/h5-7,10-13,16-17,36H,4,8-9,14-15,18-20H2,1-3H3,(H,37,38)
InChIKeyCXGNRIPHLWHOTK-UHFFFAOYSA-N
XLogP6.17
TPSA97.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.10
LogP ≤ 56.17
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-(hydroxymethyl)-5-methoxy-4-methylphenyl]methyl]-2-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]butanoic acid
CID 175315615
3-[3-(hydroxymethyl)-4-methylphenyl]-3-[4-methyl-1-(6-phenylmethoxyhexyl)benzotriazol-5-yl]pentanoic acid
CID 175315663
3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]prop-2-enoic acid
CID 175315687
[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl] propanoate
CID 175838615
ethyl 3-[4-chloro-3-[(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)methyl]phenyl]-3-[1-[4-[(4-methoxyphenyl)methoxy]butyl]-4-methylbenzotriazol-5-yl]propanoate
CID 166061857
benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 135141962
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
benzyl (3S)-3-[5-chloro-4-(hydroxymethyl)thiophen-2-yl]-3-(1-ethyl-4-fluorobenzotriazol-5-yl)-2,2-dimethylpropanoate
CID 135143481
acetic acid;butoxymethylbenzene
CID 139463153
4-(5-bromo-4-methylbenzotriazol-1-yl)butyl acetate
CID 166061815
tert-butyl 2,6-dichloro-4-[4-(5-ethenyl-4-methylbenzotriazol-1-yl)butoxy]benzoate
CID 146670766
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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-chloro-5-(hydroxymethyl)-4-methylphenyl]methyl]-2-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]butanoic acid?
The IUPAC name of 2-[[3-chloro-5-(hydroxymethyl)-4-methylphenyl]methyl]-2-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]butanoic acid (CID 175382381) is 2-[[3-chloro-5-(hydroxymethyl)-4-methylphenyl]methyl]-2-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]butanoic acid.
What is the SMILES notation for 2-[[3-chloro-5-(hydroxymethyl)-4-methylphenyl]methyl]-2-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]butanoic acid?
The canonical SMILES for 2-[[3-chloro-5-(hydroxymethyl)-4-methylphenyl]methyl]-2-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]butanoic acid is CCC(Cc1cc(Cl)c(C)c(CO)c1)(C(=O)O)c1ccc2c(nnn2CCCCOCc2ccccc2)c1C.
What is the InChIKey of 2-[[3-chloro-5-(hydroxymethyl)-4-methylphenyl]methyl]-2-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]butanoic acid?
The InChIKey is CXGNRIPHLWHOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O4/c1-4-31(30(37)38,18-24-16-25(19-36)21(2)27(32)17-24)26-12-13-28-29(22(26)3)33-34-35(28)14-8-9-15-39-20-23-10-6-5-7-11-23/h5-7,10-13,16-17,36H,4,8-9,14-15,18-20H2,1-3H3,(H,37,38).
What are the key properties of 2-[[3-chloro-5-(hydroxymethyl)-4-methylphenyl]methyl]-2-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]butanoic acid?
2-[[3-chloro-5-(hydroxymethyl)-4-methylphenyl]methyl]-2-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]butanoic acid has a molecular weight of 550.10 g/mol, XLogP of 6.17, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-chloro-5-(hydroxymethyl)-4-methylphenyl]methyl]-2-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]butanoic acid is sourced from PubChem (CID 175382381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).