2-[2-[1-(3-cyclohexylpropyl)benzotriazol-5-yl]ethenyl]-4-(4-fluorophenyl)benzoic acid

C30H30FN3O2 — CID 67335571

IUPAC2-[2-[1-(3-cyclohexylpropyl)benzotriazol-5-yl]ethenyl]-4-(4-fluorophenyl)benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(F)cc2)cc1C=Cc1ccc2c(c1)nnn2CCCC1CCCCC1
InChIInChI=1S/C30H30FN3O2/c31-26-14-11-23(12-15-26)24-13-16-27(30(35)36)25(20-24)10-8-22-9-17-29-28(19-22)32-33-34(29)18-4-7-21-5-2-1-3-6-21/h8-17,19-21H,1-7,18H2,(H,35,36)
InChIKeyAQIRMBJTNUGORQ-UHFFFAOYSA-N
MW483.59 g/mol
LogP7.47
Rot. Bonds8

About 2-[2-[1-(3-cyclohexylpropyl)benzotriazol-5-yl]ethenyl]-4-(4-fluorophenyl)benzoic acid

2-[2-[1-(3-cyclohexylpropyl)benzotriazol-5-yl]ethenyl]-4-(4-fluorophenyl)benzoic acid (PubChem CID 67335571) has the molecular formula C30H30FN3O2 and a molecular weight of 483.59 g/mol. Its IUPAC name is 2-[2-[1-(3-cyclohexylpropyl)benzotriazol-5-yl]ethenyl]-4-(4-fluorophenyl)benzoic acid.

Molecular Properties

Compound Name2-[2-[1-(3-cyclohexylpropyl)benzotriazol-5-yl]ethenyl]-4-(4-fluorophenyl)benzoic acid
PubChem CID67335571
Molecular FormulaC30H30FN3O2
Molecular Weight483.59 g/mol
Exact Mass483.23
IUPAC Name2-[2-[1-(3-cyclohexylpropyl)benzotriazol-5-yl]ethenyl]-4-(4-fluorophenyl)benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(F)cc2)cc1C=Cc1ccc2c(c1)nnn2CCCC1CCCCC1
InChIInChI=1S/C30H30FN3O2/c31-26-14-11-23(12-15-26)24-13-16-27(30(35)36)25(20-24)10-8-22-9-17-29-28(19-22)32-33-34(29)18-4-7-21-5-2-1-3-6-21/h8-17,19-21H,1-7,18H2,(H,35,36)
InChIKeyAQIRMBJTNUGORQ-UHFFFAOYSA-N
XLogP7.47
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.59
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-5-(2'-methyl-[1,1'-biphenyl]-4-yl)-1H-benzo[d][1,2,3]triazole-7-carboxylic acid
CID 77461001
1-(3,5,5,8,8-pentamethyl-5,6,7,8-tetrahydro-2-naphthyl)-1H-benzotriazole-5-carboxylic acid
CID 71461789
(3S)-3-[2-(benzenecarbonyl)-5-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid
CID 135263899
(3S)-3-[2-(benzenecarbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-3-(1-ethyl-4-methyl-1H-benzotriazol-5-yl)propanoic acid
CID 135263934
(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
CID 135263805
(2S,3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
CID 135263960
(2S)-2-[(S)-(1-ethyl-4-methylbenzotriazol-5-yl)-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]methyl]butanoic acid
CID 135264076
3-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-methylbenzotriazol-5-yl)propanoic acid
CID 135263804
(2R,3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2-methyl-3-[2-(2,3,5,6-tetramethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
CID 135263933
(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(2-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
CID 135264005
4-[(1H-1,2,3-benzotriazol-1-yl)methyl]benzoic acid
CID 7131154
(3S)-3-[2-(2,6-difluorobenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
CID 156015294

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(3-cyclohexylpropyl)benzotriazol-5-yl]ethenyl]-4-(4-fluorophenyl)benzoic acid?
The IUPAC name of 2-[2-[1-(3-cyclohexylpropyl)benzotriazol-5-yl]ethenyl]-4-(4-fluorophenyl)benzoic acid (CID 67335571) is 2-[2-[1-(3-cyclohexylpropyl)benzotriazol-5-yl]ethenyl]-4-(4-fluorophenyl)benzoic acid.
What is the SMILES notation for 2-[2-[1-(3-cyclohexylpropyl)benzotriazol-5-yl]ethenyl]-4-(4-fluorophenyl)benzoic acid?
The canonical SMILES for 2-[2-[1-(3-cyclohexylpropyl)benzotriazol-5-yl]ethenyl]-4-(4-fluorophenyl)benzoic acid is O=C(O)c1ccc(-c2ccc(F)cc2)cc1C=Cc1ccc2c(c1)nnn2CCCC1CCCCC1.
What is the InChIKey of 2-[2-[1-(3-cyclohexylpropyl)benzotriazol-5-yl]ethenyl]-4-(4-fluorophenyl)benzoic acid?
The InChIKey is AQIRMBJTNUGORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30FN3O2/c31-26-14-11-23(12-15-26)24-13-16-27(30(35)36)25(20-24)10-8-22-9-17-29-28(19-22)32-33-34(29)18-4-7-21-5-2-1-3-6-21/h8-17,19-21H,1-7,18H2,(H,35,36).
What are the key properties of 2-[2-[1-(3-cyclohexylpropyl)benzotriazol-5-yl]ethenyl]-4-(4-fluorophenyl)benzoic acid?
2-[2-[1-(3-cyclohexylpropyl)benzotriazol-5-yl]ethenyl]-4-(4-fluorophenyl)benzoic acid has a molecular weight of 483.59 g/mol, XLogP of 7.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(3-cyclohexylpropyl)benzotriazol-5-yl]ethenyl]-4-(4-fluorophenyl)benzoic acid is sourced from PubChem (CID 67335571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).