methyl 4-[[(4-phenylmethoxybenzoyl)amino]carbamoyl]benzoate

C23H20N2O5 — CID 17178415

IUPACmethyl 4-[[(4-phenylmethoxybenzoyl)amino]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NNC(=O)c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C23H20N2O5/c1-29-23(28)19-9-7-17(8-10-19)21(26)24-25-22(27)18-11-13-20(14-12-18)30-15-16-5-3-2-4-6-16/h2-14H,15H2,1H3,(H,24,26)(H,25,27)
InChIKeyHKWMDGHQWPRXRH-UHFFFAOYSA-N
MW404.42 g/mol
LogP3.13
Rot. Bonds6

About methyl 4-[[(4-phenylmethoxybenzoyl)amino]carbamoyl]benzoate

methyl 4-[[(4-phenylmethoxybenzoyl)amino]carbamoyl]benzoate (PubChem CID 17178415) has the molecular formula C23H20N2O5 and a molecular weight of 404.42 g/mol. Its IUPAC name is methyl 4-[[(4-phenylmethoxybenzoyl)amino]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(4-phenylmethoxybenzoyl)amino]carbamoyl]benzoate
PubChem CID17178415
Molecular FormulaC23H20N2O5
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC Namemethyl 4-[[(4-phenylmethoxybenzoyl)amino]carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NNC(=O)c2ccc(OCc3ccccc3)cc2)cc1
InChIInChI=1S/C23H20N2O5/c1-29-23(28)19-9-7-17(8-10-19)21(26)24-25-22(27)18-11-13-20(14-12-18)30-15-16-5-3-2-4-6-16/h2-14H,15H2,1H3,(H,24,26)(H,25,27)
InChIKeyHKWMDGHQWPRXRH-UHFFFAOYSA-N
XLogP3.13
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 11681743
methyl 4-[(4-phenylmethoxybenzoyl)carbamothioylamino]benzoate
CID 22777389
N-methyl-4-phenylmethoxybenzamide
CID 2996745
1-methyl-3-[(4-phenylmethoxybenzoyl)amino]thiourea
CID 146584158
methyl 4-[[2-(4-phenylmethoxyphenoxy)acetyl]amino]benzoate
CID 7950516
methyl 4-[[4-(hydroxymethyl)phenoxy]methyl]benzoate
CID 23631878
dimethyl 5-phenylmethoxybenzene-1,3-dicarboxylate
CID 7643390
N'-benzoyl-4-[(4-chlorophenoxy)methyl]benzohydrazide
CID 4880251
methyl 4-[10-(4-phenylmethoxycarbonylphenoxy)decoxy]benzoate
CID 149220381
(E)-4-oxo-4-[2-(4-phenylmethoxybenzoyl)hydrazinyl]but-2-enoic acid
CID 6234104
N'-(2,2-diphenylacetyl)-4-phenylmethoxybenzohydrazide
CID 4933138
methyl 3,5-bis[3-(4-phenylmethoxyphenoxy)propoxy]benzoate
CID 54529309

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(4-phenylmethoxybenzoyl)amino]carbamoyl]benzoate?
The IUPAC name of methyl 4-[[(4-phenylmethoxybenzoyl)amino]carbamoyl]benzoate (CID 17178415) is methyl 4-[[(4-phenylmethoxybenzoyl)amino]carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[[(4-phenylmethoxybenzoyl)amino]carbamoyl]benzoate?
The canonical SMILES for methyl 4-[[(4-phenylmethoxybenzoyl)amino]carbamoyl]benzoate is COC(=O)c1ccc(C(=O)NNC(=O)c2ccc(OCc3ccccc3)cc2)cc1.
What is the InChIKey of methyl 4-[[(4-phenylmethoxybenzoyl)amino]carbamoyl]benzoate?
The InChIKey is HKWMDGHQWPRXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5/c1-29-23(28)19-9-7-17(8-10-19)21(26)24-25-22(27)18-11-13-20(14-12-18)30-15-16-5-3-2-4-6-16/h2-14H,15H2,1H3,(H,24,26)(H,25,27).
What are the key properties of methyl 4-[[(4-phenylmethoxybenzoyl)amino]carbamoyl]benzoate?
methyl 4-[[(4-phenylmethoxybenzoyl)amino]carbamoyl]benzoate has a molecular weight of 404.42 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(4-phenylmethoxybenzoyl)amino]carbamoyl]benzoate is sourced from PubChem (CID 17178415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).