diphenyl benzene-1,3-dicarboxylate;5-phenylbenzene-1,2,3,4-tetramine

C32H28N4O4 — CID 88503848

IUPACdiphenyl benzene-1,3-dicarboxylate;5-phenylbenzene-1,2,3,4-tetramine
SMILESNc1cc(-c2ccccc2)c(N)c(N)c1N.O=C(Oc1ccccc1)c1cccc(C(=O)Oc2ccccc2)c1
InChIInChI=1S/C20H14O4.C12H14N4/c21-19(23-17-10-3-1-4-11-17)15-8-7-9-16(14-15)20(22)24-18-12-5-2-6-13-18;13-9-6-8(7-4-2-1-3-5-7)10(14)12(16)11(9)15/h1-14H;1-6H,13-16H2
InChIKeyLYCLMNVXCWDJDQ-UHFFFAOYSA-N
MW532.60 g/mol
LogP5.81
Rot. Bonds5

About diphenyl benzene-1,3-dicarboxylate;5-phenylbenzene-1,2,3,4-tetramine

diphenyl benzene-1,3-dicarboxylate;5-phenylbenzene-1,2,3,4-tetramine (PubChem CID 88503848) has the molecular formula C32H28N4O4 and a molecular weight of 532.60 g/mol. Its IUPAC name is diphenyl benzene-1,3-dicarboxylate;5-phenylbenzene-1,2,3,4-tetramine.

Molecular Properties

Compound Namediphenyl benzene-1,3-dicarboxylate;5-phenylbenzene-1,2,3,4-tetramine
PubChem CID88503848
Molecular FormulaC32H28N4O4
Molecular Weight532.60 g/mol
Exact Mass532.21
IUPAC Namediphenyl benzene-1,3-dicarboxylate;5-phenylbenzene-1,2,3,4-tetramine
SMILESNc1cc(-c2ccccc2)c(N)c(N)c1N.O=C(Oc1ccccc1)c1cccc(C(=O)Oc2ccccc2)c1
InChIInChI=1S/C20H14O4.C12H14N4/c21-19(23-17-10-3-1-4-11-17)15-8-7-9-16(14-15)20(22)24-18-12-5-2-6-13-18;13-9-6-8(7-4-2-1-3-5-7)10(14)12(16)11(9)15/h1-14H;1-6H,13-16H2
InChIKeyLYCLMNVXCWDJDQ-UHFFFAOYSA-N
XLogP5.81
TPSA156.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.60
LogP ≤ 55.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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
diphenyl 5-aminobenzene-1,3-dicarboxylate
CID 67545316
diphenyl 2-phenylbenzene-1,4-dicarboxylate
CID 67591432
phenyl 4-amino-3-hydroxybenzoate
CID 141431742
phenyl 3-amino-4-hydroxybenzoate
CID 154120307
(4-phenylphenyl) 3-chlorobenzoate
CID 7313882
phenyl 3-(2-methylbutanoyloxy)benzoate
CID 59817149
phenyl 3-ethenoxybenzoate
CID 67996629
1-O-hexyl 3-O-phenyl benzene-1,3-dicarboxylate
CID 91737088
[3-(3-benzoyloxyphenoxy)carbonyloxyphenyl] benzoate
CID 22982979
bis(4-fluorophenyl) benzene-1,3-dicarboxylate
CID 1116137
5-O-methyl 1-O,3-O-diphenyl benzene-1,3,5-tricarboxylate
CID 71365622

Frequently Asked Questions

What is the IUPAC name of diphenyl benzene-1,3-dicarboxylate;5-phenylbenzene-1,2,3,4-tetramine?
The IUPAC name of diphenyl benzene-1,3-dicarboxylate;5-phenylbenzene-1,2,3,4-tetramine (CID 88503848) is diphenyl benzene-1,3-dicarboxylate;5-phenylbenzene-1,2,3,4-tetramine.
What is the SMILES notation for diphenyl benzene-1,3-dicarboxylate;5-phenylbenzene-1,2,3,4-tetramine?
The canonical SMILES for diphenyl benzene-1,3-dicarboxylate;5-phenylbenzene-1,2,3,4-tetramine is Nc1cc(-c2ccccc2)c(N)c(N)c1N.O=C(Oc1ccccc1)c1cccc(C(=O)Oc2ccccc2)c1.
What is the InChIKey of diphenyl benzene-1,3-dicarboxylate;5-phenylbenzene-1,2,3,4-tetramine?
The InChIKey is LYCLMNVXCWDJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14O4.C12H14N4/c21-19(23-17-10-3-1-4-11-17)15-8-7-9-16(14-15)20(22)24-18-12-5-2-6-13-18;13-9-6-8(7-4-2-1-3-5-7)10(14)12(16)11(9)15/h1-14H;1-6H,13-16H2.
What are the key properties of diphenyl benzene-1,3-dicarboxylate;5-phenylbenzene-1,2,3,4-tetramine?
diphenyl benzene-1,3-dicarboxylate;5-phenylbenzene-1,2,3,4-tetramine has a molecular weight of 532.60 g/mol, XLogP of 5.81, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diphenyl benzene-1,3-dicarboxylate;5-phenylbenzene-1,2,3,4-tetramine is sourced from PubChem (CID 88503848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).