methyl 4-[[[2-(4-formylbenzoyl)oxyacetyl]amino]methyl]benzoate

C19H17NO6 — CID 7669974

IUPACmethyl 4-[[[2-(4-formylbenzoyl)oxyacetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)COC(=O)c2ccc(C=O)cc2)cc1
InChIInChI=1S/C19H17NO6/c1-25-18(23)15-6-2-13(3-7-15)10-20-17(22)12-26-19(24)16-8-4-14(11-21)5-9-16/h2-9,11H,10,12H2,1H3,(H,20,22)
InChIKeyNLJBFMZZPNDCQR-UHFFFAOYSA-N
MW355.35 g/mol
LogP1.76
Rot. Bonds7

About methyl 4-[[[2-(4-formylbenzoyl)oxyacetyl]amino]methyl]benzoate

methyl 4-[[[2-(4-formylbenzoyl)oxyacetyl]amino]methyl]benzoate (PubChem CID 7669974) has the molecular formula C19H17NO6 and a molecular weight of 355.35 g/mol. Its IUPAC name is methyl 4-[[[2-(4-formylbenzoyl)oxyacetyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[2-(4-formylbenzoyl)oxyacetyl]amino]methyl]benzoate
PubChem CID7669974
Molecular FormulaC19H17NO6
Molecular Weight355.35 g/mol
Exact Mass355.11
IUPAC Namemethyl 4-[[[2-(4-formylbenzoyl)oxyacetyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)COC(=O)c2ccc(C=O)cc2)cc1
InChIInChI=1S/C19H17NO6/c1-25-18(23)15-6-2-13(3-7-15)10-20-17(22)12-26-19(24)16-8-4-14(11-21)5-9-16/h2-9,11H,10,12H2,1H3,(H,20,22)
InChIKeyNLJBFMZZPNDCQR-UHFFFAOYSA-N
XLogP1.76
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-methyl 4-O-[2-[(4-methylphenyl)methylamino]-2-oxoethyl] benzene-1,4-dicarboxylate
CID 7296519
[2-[2-[[2-(4-formylbenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-formylbenzoate
CID 18229054
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 4-formylbenzoate
CID 9019738
methyl 4-[[[2-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]methyl]benzoate
CID 7861480
[2-[(2,3-dimethoxyphenyl)methylamino]-2-oxoethyl] 4-formylbenzoate
CID 71823659
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9064737
ethane;methyl 4-formylbenzoate
CID 91069506
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796124
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417533
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-aminobenzoate
CID 23999522
[2-[(4-methoxycarbonylphenyl)methylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 8535459
methyl 4-[[[2-[(1R,2R)-2-methylcyclopropanecarbonyl]oxyacetyl]amino]methyl]benzoate
CID 8020683

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[2-(4-formylbenzoyl)oxyacetyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[2-(4-formylbenzoyl)oxyacetyl]amino]methyl]benzoate (CID 7669974) is methyl 4-[[[2-(4-formylbenzoyl)oxyacetyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[2-(4-formylbenzoyl)oxyacetyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[2-(4-formylbenzoyl)oxyacetyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)COC(=O)c2ccc(C=O)cc2)cc1.
What is the InChIKey of methyl 4-[[[2-(4-formylbenzoyl)oxyacetyl]amino]methyl]benzoate?
The InChIKey is NLJBFMZZPNDCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO6/c1-25-18(23)15-6-2-13(3-7-15)10-20-17(22)12-26-19(24)16-8-4-14(11-21)5-9-16/h2-9,11H,10,12H2,1H3,(H,20,22).
What are the key properties of methyl 4-[[[2-(4-formylbenzoyl)oxyacetyl]amino]methyl]benzoate?
methyl 4-[[[2-(4-formylbenzoyl)oxyacetyl]amino]methyl]benzoate has a molecular weight of 355.35 g/mol, XLogP of 1.76, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[2-(4-formylbenzoyl)oxyacetyl]amino]methyl]benzoate is sourced from PubChem (CID 7669974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).