4-[(4-aminophenyl)methyl]aniline;4-(4-carboxy-3-ethoxycarbonylbenzoyl)-2-ethoxycarbonylbenzoic acid

C34H32N2O9 — CID 71310713

IUPAC4-[(4-aminophenyl)methyl]aniline;4-(4-carboxy-3-ethoxycarbonylbenzoyl)-2-ethoxycarbonylbenzoic acid
SMILESCCOC(=O)c1cc(C(=O)c2ccc(C(=O)O)c(C(=O)OCC)c2)ccc1C(=O)O.Nc1ccc(Cc2ccc(N)cc2)cc1
InChIInChI=1S/C21H18O9.C13H14N2/c1-3-29-20(27)15-9-11(5-7-13(15)18(23)24)17(22)12-6-8-14(19(25)26)16(10-12)21(28)30-4-2;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h5-10H,3-4H2,1-2H3,(H,23,24)(H,25,26);1-8H,9,14-15H2
InChIKeyQXGBOTBZAQZGQY-UHFFFAOYSA-N
MW612.63 g/mol
LogP5.11
Rot. Bonds10

About 4-[(4-aminophenyl)methyl]aniline;4-(4-carboxy-3-ethoxycarbonylbenzoyl)-2-ethoxycarbonylbenzoic acid

4-[(4-aminophenyl)methyl]aniline;4-(4-carboxy-3-ethoxycarbonylbenzoyl)-2-ethoxycarbonylbenzoic acid (PubChem CID 71310713) has the molecular formula C34H32N2O9 and a molecular weight of 612.63 g/mol. Its IUPAC name is 4-[(4-aminophenyl)methyl]aniline;4-(4-carboxy-3-ethoxycarbonylbenzoyl)-2-ethoxycarbonylbenzoic acid.

Molecular Properties

Compound Name4-[(4-aminophenyl)methyl]aniline;4-(4-carboxy-3-ethoxycarbonylbenzoyl)-2-ethoxycarbonylbenzoic acid
PubChem CID71310713
Molecular FormulaC34H32N2O9
Molecular Weight612.63 g/mol
Exact Mass612.21
IUPAC Name4-[(4-aminophenyl)methyl]aniline;4-(4-carboxy-3-ethoxycarbonylbenzoyl)-2-ethoxycarbonylbenzoic acid
SMILESCCOC(=O)c1cc(C(=O)c2ccc(C(=O)O)c(C(=O)OCC)c2)ccc1C(=O)O.Nc1ccc(Cc2ccc(N)cc2)cc1
InChIInChI=1S/C21H18O9.C13H14N2/c1-3-29-20(27)15-9-11(5-7-13(15)18(23)24)17(22)12-6-8-14(19(25)26)16(10-12)21(28)30-4-2;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h5-10H,3-4H2,1-2H3,(H,23,24)(H,25,26);1-8H,9,14-15H2
InChIKeyQXGBOTBZAQZGQY-UHFFFAOYSA-N
XLogP5.11
TPSA196.31 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.63
LogP ≤ 55.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[(4-aminophenyl)methyl]aniline;4-(3,4-dicarboxybenzoyl)phthalic acid
CID 138401006
4-(4-carboxy-3-ethoxycarbonylbenzoyl)-2-methoxycarbonylbenzoic acid
CID 54450854
2-acetyl-4-(3-carboxy-4-ethoxycarbonylbenzoyl)benzoic acid
CID 58264604
4-[3-carboxy-4-[(4-methylphenyl)methoxycarbonyl]benzoyl]-2-[(4-methylphenyl)methoxycarbonyl]benzoic acid
CID 58500782
4-ethoxycarbonylbenzene-1,3-dicarboxylic acid;hydrate
CID 174539345
ethyl 4-aminobenzoate
CID 2337
4-[3-carboxy-4-[(4-ethyl-3-methylphenyl)methoxycarbonyl]benzoyl]-2-methoxycarbonylbenzoic acid
CID 58500785
methyl 4-[(4-aminophenyl)methyl]benzoate
CID 68972848
4-[4-[2-[4-(3,4-dicarboxybenzoyl)phenyl]ethyl]benzoyl]phthalic acid
CID 54555161
ethyl 4-[(4-methylphenyl)methyl]benzoate
CID 53487512
butane;ethyl 4-aminobenzoate
CID 67389405
4,8-bis(ethoxycarbonyl)naphthalene-1,5-dicarboxylic acid
CID 54479928

Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminophenyl)methyl]aniline;4-(4-carboxy-3-ethoxycarbonylbenzoyl)-2-ethoxycarbonylbenzoic acid?
The IUPAC name of 4-[(4-aminophenyl)methyl]aniline;4-(4-carboxy-3-ethoxycarbonylbenzoyl)-2-ethoxycarbonylbenzoic acid (CID 71310713) is 4-[(4-aminophenyl)methyl]aniline;4-(4-carboxy-3-ethoxycarbonylbenzoyl)-2-ethoxycarbonylbenzoic acid.
What is the SMILES notation for 4-[(4-aminophenyl)methyl]aniline;4-(4-carboxy-3-ethoxycarbonylbenzoyl)-2-ethoxycarbonylbenzoic acid?
The canonical SMILES for 4-[(4-aminophenyl)methyl]aniline;4-(4-carboxy-3-ethoxycarbonylbenzoyl)-2-ethoxycarbonylbenzoic acid is CCOC(=O)c1cc(C(=O)c2ccc(C(=O)O)c(C(=O)OCC)c2)ccc1C(=O)O.Nc1ccc(Cc2ccc(N)cc2)cc1.
What is the InChIKey of 4-[(4-aminophenyl)methyl]aniline;4-(4-carboxy-3-ethoxycarbonylbenzoyl)-2-ethoxycarbonylbenzoic acid?
The InChIKey is QXGBOTBZAQZGQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18O9.C13H14N2/c1-3-29-20(27)15-9-11(5-7-13(15)18(23)24)17(22)12-6-8-14(19(25)26)16(10-12)21(28)30-4-2;14-12-5-1-10(2-6-12)9-11-3-7-13(15)8-4-11/h5-10H,3-4H2,1-2H3,(H,23,24)(H,25,26);1-8H,9,14-15H2.
What are the key properties of 4-[(4-aminophenyl)methyl]aniline;4-(4-carboxy-3-ethoxycarbonylbenzoyl)-2-ethoxycarbonylbenzoic acid?
4-[(4-aminophenyl)methyl]aniline;4-(4-carboxy-3-ethoxycarbonylbenzoyl)-2-ethoxycarbonylbenzoic acid has a molecular weight of 612.63 g/mol, XLogP of 5.11, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-aminophenyl)methyl]aniline;4-(4-carboxy-3-ethoxycarbonylbenzoyl)-2-ethoxycarbonylbenzoic acid is sourced from PubChem (CID 71310713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).