1-O-methyl 2-O-[2-(4-methylanilino)-2-oxo-1-phenylethyl] benzene-1,2-dicarboxylate

C24H21NO5 — CID 56506522

IUPAC1-O-methyl 2-O-[2-(4-methylanilino)-2-oxo-1-phenylethyl] benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccccc1C(=O)OC(C(=O)Nc1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C24H21NO5/c1-16-12-14-18(15-13-16)25-22(26)21(17-8-4-3-5-9-17)30-24(28)20-11-7-6-10-19(20)23(27)29-2/h3-15,21H,1-2H3,(H,25,26)
InChIKeyFWQFJOVMXBHQQB-UHFFFAOYSA-N
MW403.43 g/mol
LogP4.32
Rot. Bonds6

About 1-O-methyl 2-O-[2-(4-methylanilino)-2-oxo-1-phenylethyl] benzene-1,2-dicarboxylate

1-O-methyl 2-O-[2-(4-methylanilino)-2-oxo-1-phenylethyl] benzene-1,2-dicarboxylate (PubChem CID 56506522) has the molecular formula C24H21NO5 and a molecular weight of 403.43 g/mol. Its IUPAC name is 1-O-methyl 2-O-[2-(4-methylanilino)-2-oxo-1-phenylethyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 2-O-[2-(4-methylanilino)-2-oxo-1-phenylethyl] benzene-1,2-dicarboxylate
PubChem CID56506522
Molecular FormulaC24H21NO5
Molecular Weight403.43 g/mol
Exact Mass403.14
IUPAC Name1-O-methyl 2-O-[2-(4-methylanilino)-2-oxo-1-phenylethyl] benzene-1,2-dicarboxylate
SMILESCOC(=O)c1ccccc1C(=O)OC(C(=O)Nc1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C24H21NO5/c1-16-12-14-18(15-13-16)25-22(26)21(17-8-4-3-5-9-17)30-24(28)20-11-7-6-10-19(20)23(27)29-2/h3-15,21H,1-2H3,(H,25,26)
InChIKeyFWQFJOVMXBHQQB-UHFFFAOYSA-N
XLogP4.32
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-O-methyl 2-O-[2-(4-methylanilino)-2-oxo-1-phenylethyl] benzene-1,2-dicarboxylate with MolForge

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Related Compounds

[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate
CID 7835040
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-methylthiophene-2-carboxylate
CID 7835039
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 1H-pyrrole-2-carboxylate
CID 8546739
[2-(4-methylanilino)-2-oxo-1-phenylethyl] 4-(cyclopropanecarbonylamino)benzoate
CID 55320838
[2-(4-methylanilino)-2-oxo-1-phenylethyl] 2-(furan-2-carbonylamino)benzoate
CID 16533705
[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3-fluorobenzoate
CID 8612028
[2-(4-methoxyanilino)-2-oxo-1-phenylethyl] 2-amino-3-methylbenzoate
CID 46675498
[(1S)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 2-hydroxybenzoate
CID 2646591
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] butanoate
CID 7796632
[(1S)-2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 2-chlorobenzoate
CID 2406103
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7548296
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] quinoline-2-carboxylate
CID 7812557

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 2-O-[2-(4-methylanilino)-2-oxo-1-phenylethyl] benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-methyl 2-O-[2-(4-methylanilino)-2-oxo-1-phenylethyl] benzene-1,2-dicarboxylate (CID 56506522) is 1-O-methyl 2-O-[2-(4-methylanilino)-2-oxo-1-phenylethyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-methyl 2-O-[2-(4-methylanilino)-2-oxo-1-phenylethyl] benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-methyl 2-O-[2-(4-methylanilino)-2-oxo-1-phenylethyl] benzene-1,2-dicarboxylate is COC(=O)c1ccccc1C(=O)OC(C(=O)Nc1ccc(C)cc1)c1ccccc1.
What is the InChIKey of 1-O-methyl 2-O-[2-(4-methylanilino)-2-oxo-1-phenylethyl] benzene-1,2-dicarboxylate?
The InChIKey is FWQFJOVMXBHQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO5/c1-16-12-14-18(15-13-16)25-22(26)21(17-8-4-3-5-9-17)30-24(28)20-11-7-6-10-19(20)23(27)29-2/h3-15,21H,1-2H3,(H,25,26).
What are the key properties of 1-O-methyl 2-O-[2-(4-methylanilino)-2-oxo-1-phenylethyl] benzene-1,2-dicarboxylate?
1-O-methyl 2-O-[2-(4-methylanilino)-2-oxo-1-phenylethyl] benzene-1,2-dicarboxylate has a molecular weight of 403.43 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 2-O-[2-(4-methylanilino)-2-oxo-1-phenylethyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 56506522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).