methyl 4-[phenylmethoxy(phenylmethoxycarbonyl)amino]benzoate

C23H21NO5 — CID 166448168

IUPACmethyl 4-[phenylmethoxy(phenylmethoxycarbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(N(OCc2ccccc2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C23H21NO5/c1-27-22(25)20-12-14-21(15-13-20)24(29-17-19-10-6-3-7-11-19)23(26)28-16-18-8-4-2-5-9-18/h2-15H,16-17H2,1H3
InChIKeyDFFYUNREQAELHM-UHFFFAOYSA-N
MW391.42 g/mol
LogP4.75
Rot. Bonds7

About methyl 4-[phenylmethoxy(phenylmethoxycarbonyl)amino]benzoate

methyl 4-[phenylmethoxy(phenylmethoxycarbonyl)amino]benzoate (PubChem CID 166448168) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is methyl 4-[phenylmethoxy(phenylmethoxycarbonyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[phenylmethoxy(phenylmethoxycarbonyl)amino]benzoate
PubChem CID166448168
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Namemethyl 4-[phenylmethoxy(phenylmethoxycarbonyl)amino]benzoate
SMILESCOC(=O)c1ccc(N(OCc2ccccc2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C23H21NO5/c1-27-22(25)20-12-14-21(15-13-20)24(29-17-19-10-6-3-7-11-19)23(26)28-16-18-8-4-2-5-9-18/h2-15H,16-17H2,1H3
InChIKeyDFFYUNREQAELHM-UHFFFAOYSA-N
XLogP4.75
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl N-ethoxy-N-phenylcarbamate
CID 175623586
methyl 4-[(2-morpholin-4-ylacetyl)-phenylmethoxyamino]benzoate
CID 142799155
benzyl propanoate;methyl benzoate
CID 70307580
methyl 4-(2-chloro-3-oxo-3-phenylmethoxypropanoyl)benzoate
CID 86760570
methyl 4-(2-phenyl-1-phenylmethoxyethenyl)benzoate
CID 67768380
3-oxo-N-phenyl-N-phenylmethoxybutanamide
CID 12589379
methyl 4-[10-(4-phenylmethoxycarbonylphenoxy)decoxy]benzoate
CID 149220381
methyl 4-[1-(phenylmethoxycarbonylamino)ethyl]benzoate
CID 139526355
benzyl N-(4-methylphenyl)-N-sulfinooxycarbamate
CID 57213579
benzyl N,N-dimethylcarbamate
CID 12963450
methyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 11681743

Frequently Asked Questions

What is the IUPAC name of methyl 4-[phenylmethoxy(phenylmethoxycarbonyl)amino]benzoate?
The IUPAC name of methyl 4-[phenylmethoxy(phenylmethoxycarbonyl)amino]benzoate (CID 166448168) is methyl 4-[phenylmethoxy(phenylmethoxycarbonyl)amino]benzoate.
What is the SMILES notation for methyl 4-[phenylmethoxy(phenylmethoxycarbonyl)amino]benzoate?
The canonical SMILES for methyl 4-[phenylmethoxy(phenylmethoxycarbonyl)amino]benzoate is COC(=O)c1ccc(N(OCc2ccccc2)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of methyl 4-[phenylmethoxy(phenylmethoxycarbonyl)amino]benzoate?
The InChIKey is DFFYUNREQAELHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO5/c1-27-22(25)20-12-14-21(15-13-20)24(29-17-19-10-6-3-7-11-19)23(26)28-16-18-8-4-2-5-9-18/h2-15H,16-17H2,1H3.
What are the key properties of methyl 4-[phenylmethoxy(phenylmethoxycarbonyl)amino]benzoate?
methyl 4-[phenylmethoxy(phenylmethoxycarbonyl)amino]benzoate has a molecular weight of 391.42 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[phenylmethoxy(phenylmethoxycarbonyl)amino]benzoate is sourced from PubChem (CID 166448168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).