methyl 3-[4-[[(2-formylbenzoyl)-methylamino]methyl]phenyl]benzoate

C24H21NO4 — CID 142157717

IUPACmethyl 3-[4-[[(2-formylbenzoyl)-methylamino]methyl]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CN(C)C(=O)c3ccccc3C=O)cc2)c1
InChIInChI=1S/C24H21NO4/c1-25(23(27)22-9-4-3-6-21(22)16-26)15-17-10-12-18(13-11-17)19-7-5-8-20(14-19)24(28)29-2/h3-14,16H,15H2,1-2H3
InChIKeyZPLBRNQEVGDVOH-UHFFFAOYSA-N
MW387.44 g/mol
LogP4.22
Rot. Bonds6

About methyl 3-[4-[[(2-formylbenzoyl)-methylamino]methyl]phenyl]benzoate

methyl 3-[4-[[(2-formylbenzoyl)-methylamino]methyl]phenyl]benzoate (PubChem CID 142157717) has the molecular formula C24H21NO4 and a molecular weight of 387.44 g/mol. Its IUPAC name is methyl 3-[4-[[(2-formylbenzoyl)-methylamino]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[4-[[(2-formylbenzoyl)-methylamino]methyl]phenyl]benzoate
PubChem CID142157717
Molecular FormulaC24H21NO4
Molecular Weight387.44 g/mol
Exact Mass387.15
IUPAC Namemethyl 3-[4-[[(2-formylbenzoyl)-methylamino]methyl]phenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(CN(C)C(=O)c3ccccc3C=O)cc2)c1
InChIInChI=1S/C24H21NO4/c1-25(23(27)22-9-4-3-6-21(22)16-26)15-17-10-12-18(13-11-17)19-7-5-8-20(14-19)24(28)29-2/h3-14,16H,15H2,1-2H3
InChIKeyZPLBRNQEVGDVOH-UHFFFAOYSA-N
XLogP4.22
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[(2,3-dichlorobenzoyl)-methylamino]methyl]benzoate
CID 37417321
methyl 3-[4-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]benzoate
CID 20601400
dimethyl 4-(3-methoxycarbonylphenyl)benzene-1,2-dicarboxylate
CID 11404679
methyl 3-(3-formyl-4-hydroxy-5-methoxyphenyl)benzoate
CID 59599794
N-[2-[bis[(4-methoxyphenyl)methyl]amino]sulfanylethyl]-2-formyl-N-methylbenzamide
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2,3,4-trimethoxy-N-methyl-N-[(4-phenylphenyl)methyl]benzamide
CID 52571877
N-[[2-fluoro-5-(2-methylpyrimidin-5-yl)phenyl]methyl]-2-formyl-N-methylbenzamide
CID 134191771
N-methyl-2-methylsulfonyl-N-[(4-phenylphenyl)methyl]benzamide
CID 134004869
methyl 3-[4-[(2-methoxy-N-pentanoylanilino)methyl]phenyl]benzoate
CID 134537287
methyl 3-[3-(ethylcarbamoyl)phenyl]benzoate
CID 70972222
methyl 3-(1,3-benzodioxol-5-yl)benzoate
CID 50888522
methyl 3-(3-formylfuran-2-yl)benzoate
CID 87990777

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[[(2-formylbenzoyl)-methylamino]methyl]phenyl]benzoate?
The IUPAC name of methyl 3-[4-[[(2-formylbenzoyl)-methylamino]methyl]phenyl]benzoate (CID 142157717) is methyl 3-[4-[[(2-formylbenzoyl)-methylamino]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 3-[4-[[(2-formylbenzoyl)-methylamino]methyl]phenyl]benzoate?
The canonical SMILES for methyl 3-[4-[[(2-formylbenzoyl)-methylamino]methyl]phenyl]benzoate is COC(=O)c1cccc(-c2ccc(CN(C)C(=O)c3ccccc3C=O)cc2)c1.
What is the InChIKey of methyl 3-[4-[[(2-formylbenzoyl)-methylamino]methyl]phenyl]benzoate?
The InChIKey is ZPLBRNQEVGDVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO4/c1-25(23(27)22-9-4-3-6-21(22)16-26)15-17-10-12-18(13-11-17)19-7-5-8-20(14-19)24(28)29-2/h3-14,16H,15H2,1-2H3.
What are the key properties of methyl 3-[4-[[(2-formylbenzoyl)-methylamino]methyl]phenyl]benzoate?
methyl 3-[4-[[(2-formylbenzoyl)-methylamino]methyl]phenyl]benzoate has a molecular weight of 387.44 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[[(2-formylbenzoyl)-methylamino]methyl]phenyl]benzoate is sourced from PubChem (CID 142157717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).