dibenzyl 4-aminobenzene-1,3-dicarboxylate

C22H19NO4 — CID 166736545

IUPACdibenzyl 4-aminobenzene-1,3-dicarboxylate
SMILESNc1ccc(C(=O)OCc2ccccc2)cc1C(=O)OCc1ccccc1
InChIInChI=1S/C22H19NO4/c23-20-12-11-18(21(24)26-14-16-7-3-1-4-8-16)13-19(20)22(25)27-15-17-9-5-2-6-10-17/h1-13H,14-15,23H2
InChIKeyNODTYMVQKIFIDF-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.98
Rot. Bonds6

About dibenzyl 4-aminobenzene-1,3-dicarboxylate

dibenzyl 4-aminobenzene-1,3-dicarboxylate (PubChem CID 166736545) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is dibenzyl 4-aminobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedibenzyl 4-aminobenzene-1,3-dicarboxylate
PubChem CID166736545
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Namedibenzyl 4-aminobenzene-1,3-dicarboxylate
SMILESNc1ccc(C(=O)OCc2ccccc2)cc1C(=O)OCc1ccccc1
InChIInChI=1S/C22H19NO4/c23-20-12-11-18(21(24)26-14-16-7-3-1-4-8-16)13-19(20)22(25)27-15-17-9-5-2-6-10-17/h1-13H,14-15,23H2
InChIKeyNODTYMVQKIFIDF-UHFFFAOYSA-N
XLogP3.98
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-(2-amino-4-phenylmethoxycarbonylphenyl)acetic acid
CID 140983421
2-phenylmethoxycarbonylterephthalic acid
CID 69248635
benzyl 3-amino-4-hydrazinylbenzoate
CID 67596357
benzyl benzoate
CID 2345
2-fluoro-4-phenylmethoxycarbonylbenzoic acid
CID 59295092
benzyl 4-bromobenzoate
CID 603177
4-O-benzyl 1-O,2-O-dibutyl benzene-1,2,4-tricarboxylate
CID 69232058
dibenzyl 2-nitrobenzene-1,4-dicarboxylate
CID 162412906
benzyl 3-hydroxybenzoate
CID 11736317
benzyl 3-aminobenzoate;methanol
CID 142867139
dibenzyl 1H-indole-3,5-dicarboxylate
CID 11617934
tribenzyl 5-aminobenzene-1,2,3-tricarboxylate
CID 166736546

Frequently Asked Questions

What is the IUPAC name of dibenzyl 4-aminobenzene-1,3-dicarboxylate?
The IUPAC name of dibenzyl 4-aminobenzene-1,3-dicarboxylate (CID 166736545) is dibenzyl 4-aminobenzene-1,3-dicarboxylate.
What is the SMILES notation for dibenzyl 4-aminobenzene-1,3-dicarboxylate?
The canonical SMILES for dibenzyl 4-aminobenzene-1,3-dicarboxylate is Nc1ccc(C(=O)OCc2ccccc2)cc1C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 4-aminobenzene-1,3-dicarboxylate?
The InChIKey is NODTYMVQKIFIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4/c23-20-12-11-18(21(24)26-14-16-7-3-1-4-8-16)13-19(20)22(25)27-15-17-9-5-2-6-10-17/h1-13H,14-15,23H2.
What are the key properties of dibenzyl 4-aminobenzene-1,3-dicarboxylate?
dibenzyl 4-aminobenzene-1,3-dicarboxylate has a molecular weight of 361.40 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 4-aminobenzene-1,3-dicarboxylate is sourced from PubChem (CID 166736545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).