3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]prop-2-enoic acid

C21H23N3O3 — CID 175315687

IUPAC3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]prop-2-enoic acid
SMILESCc1c(C=CC(=O)O)ccc2c1nnn2CCCCOCc1ccccc1
InChIInChI=1S/C21H23N3O3/c1-16-18(10-12-20(25)26)9-11-19-21(16)22-23-24(19)13-5-6-14-27-15-17-7-3-2-4-8-17/h2-4,7-12H,5-6,13-15H2,1H3,(H,25,26)
InChIKeyRHIYXILAKQQCJS-UHFFFAOYSA-N
MW365.43 g/mol
LogP3.83
Rot. Bonds9

About 3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]prop-2-enoic acid

3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]prop-2-enoic acid (PubChem CID 175315687) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]prop-2-enoic acid
PubChem CID175315687
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]prop-2-enoic acid
SMILESCc1c(C=CC(=O)O)ccc2c1nnn2CCCCOCc1ccccc1
InChIInChI=1S/C21H23N3O3/c1-16-18(10-12-20(25)26)9-11-19-21(16)22-23-24(19)13-5-6-14-27-15-17-7-3-2-4-8-17/h2-4,7-12H,5-6,13-15H2,1H3,(H,25,26)
InChIKeyRHIYXILAKQQCJS-UHFFFAOYSA-N
XLogP3.83
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]prop-2-enoic acid?
The IUPAC name of 3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]prop-2-enoic acid (CID 175315687) is 3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]prop-2-enoic acid?
The canonical SMILES for 3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]prop-2-enoic acid is Cc1c(C=CC(=O)O)ccc2c1nnn2CCCCOCc1ccccc1.
What is the InChIKey of 3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]prop-2-enoic acid?
The InChIKey is RHIYXILAKQQCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-16-18(10-12-20(25)26)9-11-19-21(16)22-23-24(19)13-5-6-14-27-15-17-7-3-2-4-8-17/h2-4,7-12H,5-6,13-15H2,1H3,(H,25,26).
What are the key properties of 3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]prop-2-enoic acid?
3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]prop-2-enoic acid has a molecular weight of 365.43 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-1-(4-phenylmethoxybutyl)benzotriazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 175315687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).