(3,4-dibenzamidophenyl) benzoate

C27H20N2O4 — CID 2749917

IUPAC(3,4-dibenzamidophenyl) benzoate
SMILESO=C(Nc1ccc(OC(=O)c2ccccc2)cc1NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H20N2O4/c30-25(19-10-4-1-5-11-19)28-23-17-16-22(33-27(32)21-14-8-3-9-15-21)18-24(23)29-26(31)20-12-6-2-7-13-20/h1-18H,(H,28,30)(H,29,31)
InChIKeyGFUMNVUCPKUEEU-UHFFFAOYSA-N
MW436.47 g/mol
LogP5.41
Rot. Bonds6

About (3,4-dibenzamidophenyl) benzoate

(3,4-dibenzamidophenyl) benzoate (PubChem CID 2749917) has the molecular formula C27H20N2O4 and a molecular weight of 436.47 g/mol. Its IUPAC name is (3,4-dibenzamidophenyl) benzoate.

Molecular Properties

Compound Name(3,4-dibenzamidophenyl) benzoate
PubChem CID2749917
Molecular FormulaC27H20N2O4
Molecular Weight436.47 g/mol
Exact Mass436.14
IUPAC Name(3,4-dibenzamidophenyl) benzoate
SMILESO=C(Nc1ccc(OC(=O)c2ccccc2)cc1NC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H20N2O4/c30-25(19-10-4-1-5-11-19)28-23-17-16-22(33-27(32)21-14-8-3-9-15-21)18-24(23)29-26(31)20-12-6-2-7-13-20/h1-18H,(H,28,30)(H,29,31)
InChIKeyGFUMNVUCPKUEEU-UHFFFAOYSA-N
XLogP5.41
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.47
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-benzamidophenyl) benzoate
CID 569583
[3-(2-benzamidobenzoyl)oxyphenyl] 2-benzamidobenzoate
CID 154371121
(2-benzamido-1,3-benzothiazol-6-yl) benzoate
CID 86658020
[4-ethenyl-3-[(2-fluorobenzoyl)amino]phenyl] benzoate
CID 175374320
(4-benzamidophenyl) 4-carbamoylbenzoate
CID 35623223
[4-[(4-ethoxybenzoyl)amino]-3-methylphenyl] 4-ethoxybenzoate
CID 1234586
[4-[4-(4-benzoyloxyphenoxy)phenoxy]phenyl] benzoate
CID 14669952
bis[4-(2-oxo-2-phenylacetyl)phenyl] benzene-1,4-dicarboxylate
CID 4643274
[4-[(4-methoxybenzoyl)amino]-3-[[4-(4-methyl-1,4-diazepan-1-yl)benzoyl]amino]phenyl] 4-methoxybenzoate
CID 56850259
[3-(3-benzoyloxyphenoxy)carbonyloxyphenyl] benzoate
CID 22982979
[3-(benzenesulfonamido)-4-ethenylphenyl] benzoate
CID 174548855
(4-benzamidophenyl) 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 26665414

Frequently Asked Questions

What is the IUPAC name of (3,4-dibenzamidophenyl) benzoate?
The IUPAC name of (3,4-dibenzamidophenyl) benzoate (CID 2749917) is (3,4-dibenzamidophenyl) benzoate.
What is the SMILES notation for (3,4-dibenzamidophenyl) benzoate?
The canonical SMILES for (3,4-dibenzamidophenyl) benzoate is O=C(Nc1ccc(OC(=O)c2ccccc2)cc1NC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (3,4-dibenzamidophenyl) benzoate?
The InChIKey is GFUMNVUCPKUEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O4/c30-25(19-10-4-1-5-11-19)28-23-17-16-22(33-27(32)21-14-8-3-9-15-21)18-24(23)29-26(31)20-12-6-2-7-13-20/h1-18H,(H,28,30)(H,29,31).
What are the key properties of (3,4-dibenzamidophenyl) benzoate?
(3,4-dibenzamidophenyl) benzoate has a molecular weight of 436.47 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dibenzamidophenyl) benzoate is sourced from PubChem (CID 2749917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).