2-[2-(4-anilino-3-methylphenoxy)-4-(dibutylamino)benzoyl]benzoic acid

C35H38N2O4 — CID 11071702

IUPAC2-[2-(4-anilino-3-methylphenoxy)-4-(dibutylamino)benzoyl]benzoic acid
SMILESCCCCN(CCCC)c1ccc(C(=O)c2ccccc2C(=O)O)c(Oc2ccc(Nc3ccccc3)c(C)c2)c1
InChIInChI=1S/C35H38N2O4/c1-4-6-21-37(22-7-5-2)27-17-19-31(34(38)29-15-11-12-16-30(29)35(39)40)33(24-27)41-28-18-20-32(25(3)23-28)36-26-13-9-8-10-14-26/h8-20,23-24,36H,4-7,21-22H2,1-3H3,(H,39,40)
InChIKeyBPEZZUWOZFMOHL-UHFFFAOYSA-N
MW550.70 g/mol
LogP8.87
Rot. Bonds14

About 2-[2-(4-anilino-3-methylphenoxy)-4-(dibutylamino)benzoyl]benzoic acid

2-[2-(4-anilino-3-methylphenoxy)-4-(dibutylamino)benzoyl]benzoic acid (PubChem CID 11071702) has the molecular formula C35H38N2O4 and a molecular weight of 550.70 g/mol. Its IUPAC name is 2-[2-(4-anilino-3-methylphenoxy)-4-(dibutylamino)benzoyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(4-anilino-3-methylphenoxy)-4-(dibutylamino)benzoyl]benzoic acid
PubChem CID11071702
Molecular FormulaC35H38N2O4
Molecular Weight550.70 g/mol
Exact Mass550.28
IUPAC Name2-[2-(4-anilino-3-methylphenoxy)-4-(dibutylamino)benzoyl]benzoic acid
SMILESCCCCN(CCCC)c1ccc(C(=O)c2ccccc2C(=O)O)c(Oc2ccc(Nc3ccccc3)c(C)c2)c1
InChIInChI=1S/C35H38N2O4/c1-4-6-21-37(22-7-5-2)27-17-19-31(34(38)29-15-11-12-16-30(29)35(39)40)33(24-27)41-28-18-20-32(25(3)23-28)36-26-13-9-8-10-14-26/h8-20,23-24,36H,4-7,21-22H2,1-3H3,(H,39,40)
InChIKeyBPEZZUWOZFMOHL-UHFFFAOYSA-N
XLogP8.87
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.70
LogP ≤ 58.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(dibutylamino)benzoyl]benzoic acid
CID 23182045
4-(dioctylamino)phthalic acid
CID 20818058
4-(dibutylamino)-2-fluorobenzoic acid
CID 113319789
1-N-[4-[bis(1-butoxyethyl)amino]phenyl]-2-methyl-4-N,4-N-dipentylbenzene-1,4-diamine
CID 139625839
6-(dibutylamino)naphthalene-1-carboxylic acid
CID 69135598
[2-[2-anilino-6-(dibutylamino)-3-methyl-9H-xanthen-9-yl]phenyl]methanol
CID 139615996
N,N-dibutyl-4-phenoxyaniline
CID 70287986
2-[[4-(dibutylamino)-2-hydroxyphenyl]methyl]benzoic acid
CID 150857297
2-[4-[2-carboxyethyl(ethyl)amino]-2-hydroxybenzoyl]benzoic acid
CID 23390564
2-methyl-4-(2-methylphenoxy)benzoic acid
CID 62135465
[2-chloro-4-[2-methyl-4-(trifluoromethoxy)anilino]phenyl]-(2-methylphenyl)methanone
CID 11235486
N-[5-(dibutylamino)-2-methylphenyl]acetamide
CID 148976423

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-anilino-3-methylphenoxy)-4-(dibutylamino)benzoyl]benzoic acid?
The IUPAC name of 2-[2-(4-anilino-3-methylphenoxy)-4-(dibutylamino)benzoyl]benzoic acid (CID 11071702) is 2-[2-(4-anilino-3-methylphenoxy)-4-(dibutylamino)benzoyl]benzoic acid.
What is the SMILES notation for 2-[2-(4-anilino-3-methylphenoxy)-4-(dibutylamino)benzoyl]benzoic acid?
The canonical SMILES for 2-[2-(4-anilino-3-methylphenoxy)-4-(dibutylamino)benzoyl]benzoic acid is CCCCN(CCCC)c1ccc(C(=O)c2ccccc2C(=O)O)c(Oc2ccc(Nc3ccccc3)c(C)c2)c1.
What is the InChIKey of 2-[2-(4-anilino-3-methylphenoxy)-4-(dibutylamino)benzoyl]benzoic acid?
The InChIKey is BPEZZUWOZFMOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O4/c1-4-6-21-37(22-7-5-2)27-17-19-31(34(38)29-15-11-12-16-30(29)35(39)40)33(24-27)41-28-18-20-32(25(3)23-28)36-26-13-9-8-10-14-26/h8-20,23-24,36H,4-7,21-22H2,1-3H3,(H,39,40).
What are the key properties of 2-[2-(4-anilino-3-methylphenoxy)-4-(dibutylamino)benzoyl]benzoic acid?
2-[2-(4-anilino-3-methylphenoxy)-4-(dibutylamino)benzoyl]benzoic acid has a molecular weight of 550.70 g/mol, XLogP of 8.87, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-anilino-3-methylphenoxy)-4-(dibutylamino)benzoyl]benzoic acid is sourced from PubChem (CID 11071702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).