3,5-dichloro-4-(dibenzylamino)benzoic acid

C21H17Cl2NO2 — CID 59152637

IUPAC3,5-dichloro-4-(dibenzylamino)benzoic acid
SMILESO=C(O)c1cc(Cl)c(N(Cc2ccccc2)Cc2ccccc2)c(Cl)c1
InChIInChI=1S/C21H17Cl2NO2/c22-18-11-17(21(25)26)12-19(23)20(18)24(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16/h1-12H,13-14H2,(H,25,26)
InChIKeyLRRLXHFBDVJMPU-UHFFFAOYSA-N
MW386.28 g/mol
LogP5.90
Rot. Bonds6

About 3,5-dichloro-4-(dibenzylamino)benzoic acid

3,5-dichloro-4-(dibenzylamino)benzoic acid (PubChem CID 59152637) has the molecular formula C21H17Cl2NO2 and a molecular weight of 386.28 g/mol. Its IUPAC name is 3,5-dichloro-4-(dibenzylamino)benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-4-(dibenzylamino)benzoic acid
PubChem CID59152637
Molecular FormulaC21H17Cl2NO2
Molecular Weight386.28 g/mol
Exact Mass385.06
IUPAC Name3,5-dichloro-4-(dibenzylamino)benzoic acid
SMILESO=C(O)c1cc(Cl)c(N(Cc2ccccc2)Cc2ccccc2)c(Cl)c1
InChIInChI=1S/C21H17Cl2NO2/c22-18-11-17(21(25)26)12-19(23)20(18)24(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16/h1-12H,13-14H2,(H,25,26)
InChIKeyLRRLXHFBDVJMPU-UHFFFAOYSA-N
XLogP5.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.28
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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4-[[N-[(4-carboxyphenyl)methyl]anilino]methyl]benzoic acid
CID 101475742
N-benzyl-N-tert-butyl-3,4-dichlorobenzamide
CID 888438
2-[benzyl(methyl)amino]-6-chloropyridine-4-carboxylic acid
CID 43343644
6-(dibenzylamino)pyridazine-4-carboxylic acid
CID 131034527
[4-[benzyl(tert-butyl)carbamoyl]-2-chlorophenyl]boronic acid
CID 99738087
4-(dibenzylcarbamoyl)benzoic acid
CID 67563328
4-[benzoyl(benzyl)amino]-5,7-dichloronaphthalene-2-carboxylic acid
CID 71283525
2-[benzyl(pyridin-2-yl)amino]-1-(3,4-dichlorophenyl)ethanone
CID 4625405
3-chloro-4-[(N-ethylanilino)methyl]benzoic acid
CID 102669786
4-amino-N-benzyl-3,5-dichloro-N-ethylbenzamide
CID 82812598
benzyl(chloro)carbamic acid
CID 54007228

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(dibenzylamino)benzoic acid?
The IUPAC name of 3,5-dichloro-4-(dibenzylamino)benzoic acid (CID 59152637) is 3,5-dichloro-4-(dibenzylamino)benzoic acid.
What is the SMILES notation for 3,5-dichloro-4-(dibenzylamino)benzoic acid?
The canonical SMILES for 3,5-dichloro-4-(dibenzylamino)benzoic acid is O=C(O)c1cc(Cl)c(N(Cc2ccccc2)Cc2ccccc2)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-(dibenzylamino)benzoic acid?
The InChIKey is LRRLXHFBDVJMPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2NO2/c22-18-11-17(21(25)26)12-19(23)20(18)24(13-15-7-3-1-4-8-15)14-16-9-5-2-6-10-16/h1-12H,13-14H2,(H,25,26).
What are the key properties of 3,5-dichloro-4-(dibenzylamino)benzoic acid?
3,5-dichloro-4-(dibenzylamino)benzoic acid has a molecular weight of 386.28 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(dibenzylamino)benzoic acid is sourced from PubChem (CID 59152637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).