2-methyl-6-[4-[3-(4-propoxybutyl)phenyl]phenyl]benzotriazole-4-carboxylic acid

C27H29N3O3 — CID 163439960

IUPAC2-methyl-6-[4-[3-(4-propoxybutyl)phenyl]phenyl]benzotriazole-4-carboxylic acid
SMILESCCCOCCCCc1cccc(-c2ccc(-c3cc(C(=O)O)c4nn(C)nc4c3)cc2)c1
InChIInChI=1S/C27H29N3O3/c1-3-14-33-15-5-4-7-19-8-6-9-22(16-19)20-10-12-21(13-11-20)23-17-24(27(31)32)26-25(18-23)28-30(2)29-26/h6,8-13,16-18H,3-5,7,14-15H2,1-2H3,(H,31,32)
InChIKeyAXRIAXCNSBZTRW-UHFFFAOYSA-N
MW443.55 g/mol
LogP5.75
Rot. Bonds10

About 2-methyl-6-[4-[3-(4-propoxybutyl)phenyl]phenyl]benzotriazole-4-carboxylic acid

2-methyl-6-[4-[3-(4-propoxybutyl)phenyl]phenyl]benzotriazole-4-carboxylic acid (PubChem CID 163439960) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 2-methyl-6-[4-[3-(4-propoxybutyl)phenyl]phenyl]benzotriazole-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-6-[4-[3-(4-propoxybutyl)phenyl]phenyl]benzotriazole-4-carboxylic acid
PubChem CID163439960
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name2-methyl-6-[4-[3-(4-propoxybutyl)phenyl]phenyl]benzotriazole-4-carboxylic acid
SMILESCCCOCCCCc1cccc(-c2ccc(-c3cc(C(=O)O)c4nn(C)nc4c3)cc2)c1
InChIInChI=1S/C27H29N3O3/c1-3-14-33-15-5-4-7-19-8-6-9-22(16-19)20-10-12-21(13-11-20)23-17-24(27(31)32)26-25(18-23)28-30(2)29-26/h6,8-13,16-18H,3-5,7,14-15H2,1-2H3,(H,31,32)
InChIKeyAXRIAXCNSBZTRW-UHFFFAOYSA-N
XLogP5.75
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-6-(2,3,6-trifluoro-4-phenyl-5-phosphanylphenyl)benzotriazole-4-carboxylic acid
CID 166863782
14-propoxytetradecylbenzene
CID 126562833
6-propoxyhexylbenzene
CID 54255597
3-(4-butylphenyl)benzoic acid
CID 2757303
1-butyl-3-(4-pentylphenyl)benzene
CID 123269594
ethyl 5-(3-phenylphenyl)pentanoate
CID 146915917
3-methyl-6-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid
CID 85468922
methyl 5,6-bis(3-butylphenyl)benzimidazole-1-carboxylate
CID 170698946
3-methyl-6-(4-phenylphenyl)benzimidazole-4-carboxylic acid
CID 157085723
4-[3-(4-butoxyphenyl)phenyl]butan-2-one
CID 167259415
[4-(4-butoxybutyl)-2-hydroxyphenyl]-phenylmethanone
CID 58352220
6-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-1-methylbenzimidazole-4-carboxylic acid;6-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-3-methylbenzimidazole-4-carboxylic acid;6-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-2-methylbenzotriazole-4-carboxylic acid;2-methyl-6-[4-(2-methylphenyl)phenyl]benzotriazole-4-carboxamide;3-methyl-6-[4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzimidazole-4-carboxylic acid;2-methyl-6-[4-[3-(morpholin-4-ylmethyl)phenyl]phenyl]benzotriazole-4-carboxylic acid
CID 159075692

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[4-[3-(4-propoxybutyl)phenyl]phenyl]benzotriazole-4-carboxylic acid?
The IUPAC name of 2-methyl-6-[4-[3-(4-propoxybutyl)phenyl]phenyl]benzotriazole-4-carboxylic acid (CID 163439960) is 2-methyl-6-[4-[3-(4-propoxybutyl)phenyl]phenyl]benzotriazole-4-carboxylic acid.
What is the SMILES notation for 2-methyl-6-[4-[3-(4-propoxybutyl)phenyl]phenyl]benzotriazole-4-carboxylic acid?
The canonical SMILES for 2-methyl-6-[4-[3-(4-propoxybutyl)phenyl]phenyl]benzotriazole-4-carboxylic acid is CCCOCCCCc1cccc(-c2ccc(-c3cc(C(=O)O)c4nn(C)nc4c3)cc2)c1.
What is the InChIKey of 2-methyl-6-[4-[3-(4-propoxybutyl)phenyl]phenyl]benzotriazole-4-carboxylic acid?
The InChIKey is AXRIAXCNSBZTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-3-14-33-15-5-4-7-19-8-6-9-22(16-19)20-10-12-21(13-11-20)23-17-24(27(31)32)26-25(18-23)28-30(2)29-26/h6,8-13,16-18H,3-5,7,14-15H2,1-2H3,(H,31,32).
What are the key properties of 2-methyl-6-[4-[3-(4-propoxybutyl)phenyl]phenyl]benzotriazole-4-carboxylic acid?
2-methyl-6-[4-[3-(4-propoxybutyl)phenyl]phenyl]benzotriazole-4-carboxylic acid has a molecular weight of 443.55 g/mol, XLogP of 5.75, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[4-[3-(4-propoxybutyl)phenyl]phenyl]benzotriazole-4-carboxylic acid is sourced from PubChem (CID 163439960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).