2-[(4-fluorophenyl)diazenyl]-3,4,5-trimethoxybenzoic acid

C16H15FN2O5 — CID 118132185

IUPAC2-[(4-fluorophenyl)diazenyl]-3,4,5-trimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(/N=N/c2ccc(F)cc2)c(OC)c1OC
InChIInChI=1S/C16H15FN2O5/c1-22-12-8-11(16(20)21)13(15(24-3)14(12)23-2)19-18-10-6-4-9(17)5-7-10/h4-8H,1-3H3,(H,20,21)/b19-18+
InChIKeyCYEULBKFVGRGCM-VHEBQXMUSA-N
MW334.30 g/mol
LogP3.97
Rot. Bonds6

About 2-[(4-fluorophenyl)diazenyl]-3,4,5-trimethoxybenzoic acid

2-[(4-fluorophenyl)diazenyl]-3,4,5-trimethoxybenzoic acid (PubChem CID 118132185) has the molecular formula C16H15FN2O5 and a molecular weight of 334.30 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)diazenyl]-3,4,5-trimethoxybenzoic acid.

Molecular Properties

Compound Name2-[(4-fluorophenyl)diazenyl]-3,4,5-trimethoxybenzoic acid
PubChem CID118132185
Molecular FormulaC16H15FN2O5
Molecular Weight334.30 g/mol
Exact Mass334.10
IUPAC Name2-[(4-fluorophenyl)diazenyl]-3,4,5-trimethoxybenzoic acid
SMILESCOc1cc(C(=O)O)c(/N=N/c2ccc(F)cc2)c(OC)c1OC
InChIInChI=1S/C16H15FN2O5/c1-22-12-8-11(16(20)21)13(15(24-3)14(12)23-2)19-18-10-6-4-9(17)5-7-10/h4-8H,1-3H3,(H,20,21)/b19-18+
InChIKeyCYEULBKFVGRGCM-VHEBQXMUSA-N
XLogP3.97
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-[(1-amino-2-chloroethylidene)amino]-3,4,5-trimethoxybenzoic acid
CID 169365503
5-fluoro-2-(2-methoxyphenoxy)benzoic acid
CID 43313324
4-(4-fluorophenoxy)-3,5-dimethoxybenzoic acid
CID 170440928
3-amino-2,4,5-trimethoxybenzoic acid
CID 63023847
6-amino-2,3,4-trimethoxybenzoic acid
CID 13036392
(4-fluorophenyl)-(2,3,4-trimethoxyphenyl)methanone
CID 43588922
5,6,7-trimethoxy-2-oxo-1H-quinoline-3-carboxylic acid
CID 22690296
2,4-difluoro-5-methoxybenzoic acid
CID 117280967
2-[(4-fluorophenyl)carbamoylamino]-4,5-dimethoxybenzoic acid
CID 16774686
4-[(4-fluorobenzoyl)amino]-2-methoxybenzoic acid
CID 107208628
2-[[1-(4-fluorobenzoyl)piperidine-4-carbonyl]amino]-3,4,5-trimethoxybenzoic acid
CID 17494724
6-carboxy-N-hydroxy-2,3,4-trimethoxybenzeneamine oxide
CID 21117177

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)diazenyl]-3,4,5-trimethoxybenzoic acid?
The IUPAC name of 2-[(4-fluorophenyl)diazenyl]-3,4,5-trimethoxybenzoic acid (CID 118132185) is 2-[(4-fluorophenyl)diazenyl]-3,4,5-trimethoxybenzoic acid.
What is the SMILES notation for 2-[(4-fluorophenyl)diazenyl]-3,4,5-trimethoxybenzoic acid?
The canonical SMILES for 2-[(4-fluorophenyl)diazenyl]-3,4,5-trimethoxybenzoic acid is COc1cc(C(=O)O)c(/N=N/c2ccc(F)cc2)c(OC)c1OC.
What is the InChIKey of 2-[(4-fluorophenyl)diazenyl]-3,4,5-trimethoxybenzoic acid?
The InChIKey is CYEULBKFVGRGCM-VHEBQXMUSA-N. The full InChI is InChI=1S/C16H15FN2O5/c1-22-12-8-11(16(20)21)13(15(24-3)14(12)23-2)19-18-10-6-4-9(17)5-7-10/h4-8H,1-3H3,(H,20,21)/b19-18+.
What are the key properties of 2-[(4-fluorophenyl)diazenyl]-3,4,5-trimethoxybenzoic acid?
2-[(4-fluorophenyl)diazenyl]-3,4,5-trimethoxybenzoic acid has a molecular weight of 334.30 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)diazenyl]-3,4,5-trimethoxybenzoic acid is sourced from PubChem (CID 118132185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).