2-[4-[2-[4-(N-phenylanilino)phenyl]ethyl]anilino]benzoic acid

C33H28N2O2 — CID 22269829

IUPAC2-[4-[2-[4-(N-phenylanilino)phenyl]ethyl]anilino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccc(CCc2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C33H28N2O2/c36-33(37)31-13-7-8-14-32(31)34-27-21-17-25(18-22-27)15-16-26-19-23-30(24-20-26)35(28-9-3-1-4-10-28)29-11-5-2-6-12-29/h1-14,17-24,34H,15-16H2,(H,36,37)
InChIKeyBWZSKFOYMUGUDI-UHFFFAOYSA-N
MW484.60 g/mol
LogP8.38
Rot. Bonds9

About 2-[4-[2-[4-(N-phenylanilino)phenyl]ethyl]anilino]benzoic acid

2-[4-[2-[4-(N-phenylanilino)phenyl]ethyl]anilino]benzoic acid (PubChem CID 22269829) has the molecular formula C33H28N2O2 and a molecular weight of 484.60 g/mol. Its IUPAC name is 2-[4-[2-[4-(N-phenylanilino)phenyl]ethyl]anilino]benzoic acid.

Molecular Properties

Compound Name2-[4-[2-[4-(N-phenylanilino)phenyl]ethyl]anilino]benzoic acid
PubChem CID22269829
Molecular FormulaC33H28N2O2
Molecular Weight484.60 g/mol
Exact Mass484.22
IUPAC Name2-[4-[2-[4-(N-phenylanilino)phenyl]ethyl]anilino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccc(CCc2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C33H28N2O2/c36-33(37)31-13-7-8-14-32(31)34-27-21-17-25(18-22-27)15-16-26-19-23-30(24-20-26)35(28-9-3-1-4-10-28)29-11-5-2-6-12-29/h1-14,17-24,34H,15-16H2,(H,36,37)
InChIKeyBWZSKFOYMUGUDI-UHFFFAOYSA-N
XLogP8.38
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 58.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(diethylamino)anilino]benzoic acid
CID 63539200
2-(4-decylanilino)benzoic acid
CID 44539112
2-[4-[2-(3-chloro-4-methylphenyl)ethyl]anilino]benzoic acid
CID 22269838
calcium;2-[4-[2-(3,4-dichlorophenyl)ethyl]anilino]benzoic acid;hydride
CID 173213625
2-anilinobenzoic acid;N-phenylaniline
CID 68732454
2-[4-[2-(2,4-dichlorophenyl)ethyl]anilino]benzoic acid
CID 22269755
2-[4-[2-(3-amino-2,4-dipropylphenyl)ethyl]anilino]benzoic acid
CID 174453646
2-(4-hydroxyanilino)benzoic acid
CID 11593806
2-[2-[3-[4-(diethylamino)phenyl]propyl]anilino]benzoic acid
CID 22269735
4-N,4-N-diphenyl-1-N-[4-[[4-[4-[[4-(N-phenylanilino)phenyl]methyl]anilino]phenyl]methyl]phenyl]benzene-1,4-diamine
CID 162039964
2-[4-[5-(3,4-dichlorophenyl)pentyl]anilino]benzoic acid
CID 22269764
2-(4-ethoxyanilino)benzoic acid
CID 15247418

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(N-phenylanilino)phenyl]ethyl]anilino]benzoic acid?
The IUPAC name of 2-[4-[2-[4-(N-phenylanilino)phenyl]ethyl]anilino]benzoic acid (CID 22269829) is 2-[4-[2-[4-(N-phenylanilino)phenyl]ethyl]anilino]benzoic acid.
What is the SMILES notation for 2-[4-[2-[4-(N-phenylanilino)phenyl]ethyl]anilino]benzoic acid?
The canonical SMILES for 2-[4-[2-[4-(N-phenylanilino)phenyl]ethyl]anilino]benzoic acid is O=C(O)c1ccccc1Nc1ccc(CCc2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1.
What is the InChIKey of 2-[4-[2-[4-(N-phenylanilino)phenyl]ethyl]anilino]benzoic acid?
The InChIKey is BWZSKFOYMUGUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N2O2/c36-33(37)31-13-7-8-14-32(31)34-27-21-17-25(18-22-27)15-16-26-19-23-30(24-20-26)35(28-9-3-1-4-10-28)29-11-5-2-6-12-29/h1-14,17-24,34H,15-16H2,(H,36,37).
What are the key properties of 2-[4-[2-[4-(N-phenylanilino)phenyl]ethyl]anilino]benzoic acid?
2-[4-[2-[4-(N-phenylanilino)phenyl]ethyl]anilino]benzoic acid has a molecular weight of 484.60 g/mol, XLogP of 8.38, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(N-phenylanilino)phenyl]ethyl]anilino]benzoic acid is sourced from PubChem (CID 22269829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).