dimethyl 3-amino-4,5-diphenylbenzene-1,2-dicarboxylate

C22H19NO4 — CID 11581299

IUPACdimethyl 3-amino-4,5-diphenylbenzene-1,2-dicarboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)c(-c2ccccc2)c(N)c1C(=O)OC
InChIInChI=1S/C22H19NO4/c1-26-21(24)17-13-16(14-9-5-3-6-10-14)18(15-11-7-4-8-12-15)20(23)19(17)22(25)27-2/h3-13H,23H2,1-2H3
InChIKeyXYZPADYJASHWDN-UHFFFAOYSA-N
MW361.40 g/mol
LogP4.18
Rot. Bonds4

About dimethyl 3-amino-4,5-diphenylbenzene-1,2-dicarboxylate

dimethyl 3-amino-4,5-diphenylbenzene-1,2-dicarboxylate (PubChem CID 11581299) has the molecular formula C22H19NO4 and a molecular weight of 361.40 g/mol. Its IUPAC name is dimethyl 3-amino-4,5-diphenylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-amino-4,5-diphenylbenzene-1,2-dicarboxylate
PubChem CID11581299
Molecular FormulaC22H19NO4
Molecular Weight361.40 g/mol
Exact Mass361.13
IUPAC Namedimethyl 3-amino-4,5-diphenylbenzene-1,2-dicarboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)c(-c2ccccc2)c(N)c1C(=O)OC
InChIInChI=1S/C22H19NO4/c1-26-21(24)17-13-16(14-9-5-3-6-10-14)18(15-11-7-4-8-12-15)20(23)19(17)22(25)27-2/h3-13H,23H2,1-2H3
InChIKeyXYZPADYJASHWDN-UHFFFAOYSA-N
XLogP4.18
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 54.18
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

methyl 2-amino-4-methyl-5-phenylbenzoate
CID 113445321
methyl 4-amino-2-phenylbenzoate
CID 15406988
methyl 2-phenyl-4-sulfanylbenzoate
CID 54364019
trimethyl 6-(4-nitrophenyl)-3-phenylbenzene-1,2,4-tricarboxylate
CID 102205935
methyl 2,5-dihydroxy-4-phenylbenzoate
CID 166444407
methyl 2-amino-4-phenylbenzoate
CID 53412316
phosphanyl 2,3,4,5-tetraphenylbenzoate
CID 141485205
methyl 2-amino-3-phenylpyridine-4-carboxylate
CID 133098297
dimethyl 4-phenylselenophene-2,3-dicarboxylate
CID 12865301
2-O,3-O,4-O,5-O-tetramethyl 1-O-phenyl benzene-1,2,3,4,5-pentacarboxylate
CID 45113312
methyl 7-oxo-5-phenyl-12-azatricyclo[6.3.1.04,12]dodeca-1,3,5,8,10-pentaene-2-carboxylate
CID 10935568
methyl 2-amino-3-[(2-phenylbenzoyl)amino]benzoate
CID 141290737

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-amino-4,5-diphenylbenzene-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-amino-4,5-diphenylbenzene-1,2-dicarboxylate (CID 11581299) is dimethyl 3-amino-4,5-diphenylbenzene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-amino-4,5-diphenylbenzene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-amino-4,5-diphenylbenzene-1,2-dicarboxylate is COC(=O)c1cc(-c2ccccc2)c(-c2ccccc2)c(N)c1C(=O)OC.
What is the InChIKey of dimethyl 3-amino-4,5-diphenylbenzene-1,2-dicarboxylate?
The InChIKey is XYZPADYJASHWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO4/c1-26-21(24)17-13-16(14-9-5-3-6-10-14)18(15-11-7-4-8-12-15)20(23)19(17)22(25)27-2/h3-13H,23H2,1-2H3.
What are the key properties of dimethyl 3-amino-4,5-diphenylbenzene-1,2-dicarboxylate?
dimethyl 3-amino-4,5-diphenylbenzene-1,2-dicarboxylate has a molecular weight of 361.40 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-amino-4,5-diphenylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 11581299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).