diphenyl 5-aminobenzene-1,3-dicarboxylate

C20H15NO4 — CID 67545316

IUPACdiphenyl 5-aminobenzene-1,3-dicarboxylate
SMILESNc1cc(C(=O)Oc2ccccc2)cc(C(=O)Oc2ccccc2)c1
InChIInChI=1S/C20H15NO4/c21-16-12-14(19(22)24-17-7-3-1-4-8-17)11-15(13-16)20(23)25-18-9-5-2-6-10-18/h1-13H,21H2
InChIKeyJFDWBTINPYGULN-UHFFFAOYSA-N
MW333.34 g/mol
LogP3.71
Rot. Bonds4

About diphenyl 5-aminobenzene-1,3-dicarboxylate

diphenyl 5-aminobenzene-1,3-dicarboxylate (PubChem CID 67545316) has the molecular formula C20H15NO4 and a molecular weight of 333.34 g/mol. Its IUPAC name is diphenyl 5-aminobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namediphenyl 5-aminobenzene-1,3-dicarboxylate
PubChem CID67545316
Molecular FormulaC20H15NO4
Molecular Weight333.34 g/mol
Exact Mass333.10
IUPAC Namediphenyl 5-aminobenzene-1,3-dicarboxylate
SMILESNc1cc(C(=O)Oc2ccccc2)cc(C(=O)Oc2ccccc2)c1
InChIInChI=1S/C20H15NO4/c21-16-12-14(19(22)24-17-7-3-1-4-8-17)11-15(13-16)20(23)25-18-9-5-2-6-10-18/h1-13H,21H2
InChIKeyJFDWBTINPYGULN-UHFFFAOYSA-N
XLogP3.71
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

phenyl 3,4-diaminobenzoate
CID 22184045
5-O-methyl 1-O,3-O-diphenyl benzene-1,3,5-tricarboxylate
CID 71365622
(4-methoxyphenyl) 3,5-diaminobenzoate
CID 12995562
phenyl 4-[4-(4-aminophenoxy)carbonylphenyl]benzoate
CID 68524918
phenyl 4-amino-3-hydroxybenzoate
CID 141431742
phenyl 3-amino-4-hydroxybenzoate
CID 154120307
[4-(aminomethyl)phenyl] 3,5-diaminobenzoate
CID 174436412
[3-(trifluoromethyl)phenyl] 3,5-diaminobenzoate
CID 178075073
[3-(4-aminobenzoyl)oxyphenyl] 4-aminobenzoate
CID 6612290
1-O-[2-(4-phenoxycarbonylbenzoyl)oxyethyl] 4-O-phenyl benzene-1,4-dicarboxylate
CID 154278572
2-benzoyloxyethyl 3,5-diaminobenzoate
CID 21249778
diphenyl benzene-1,3-dicarboxylate;5-phenylbenzene-1,2,3,4-tetramine
CID 88503848

Frequently Asked Questions

What is the IUPAC name of diphenyl 5-aminobenzene-1,3-dicarboxylate?
The IUPAC name of diphenyl 5-aminobenzene-1,3-dicarboxylate (CID 67545316) is diphenyl 5-aminobenzene-1,3-dicarboxylate.
What is the SMILES notation for diphenyl 5-aminobenzene-1,3-dicarboxylate?
The canonical SMILES for diphenyl 5-aminobenzene-1,3-dicarboxylate is Nc1cc(C(=O)Oc2ccccc2)cc(C(=O)Oc2ccccc2)c1.
What is the InChIKey of diphenyl 5-aminobenzene-1,3-dicarboxylate?
The InChIKey is JFDWBTINPYGULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO4/c21-16-12-14(19(22)24-17-7-3-1-4-8-17)11-15(13-16)20(23)25-18-9-5-2-6-10-18/h1-13H,21H2.
What are the key properties of diphenyl 5-aminobenzene-1,3-dicarboxylate?
diphenyl 5-aminobenzene-1,3-dicarboxylate has a molecular weight of 333.34 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl 5-aminobenzene-1,3-dicarboxylate is sourced from PubChem (CID 67545316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).