1-O-methyl 4-O-[4-[[methyl(phenacyl)carbamoyl]oxymethyl]-2-(2-methylpropanoyloxy)phenyl] benzene-1,4-dicarboxylate

C30H29NO9 — CID 54485274

IUPAC1-O-methyl 4-O-[4-[[methyl(phenacyl)carbamoyl]oxymethyl]-2-(2-methylpropanoyloxy)phenyl] benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)Oc2ccc(COC(=O)N(C)CC(=O)c3ccccc3)cc2OC(=O)C(C)C)cc1
InChIInChI=1S/C30H29NO9/c1-19(2)27(33)40-26-16-20(18-38-30(36)31(3)17-24(32)21-8-6-5-7-9-21)10-15-25(26)39-29(35)23-13-11-22(12-14-23)28(34)37-4/h5-16,19H,17-18H2,1-4H3
InChIKeyXRWBMQXNYNKBIM-UHFFFAOYSA-N
MW547.56 g/mol
LogP4.71
Rot. Bonds10

About 1-O-methyl 4-O-[4-[[methyl(phenacyl)carbamoyl]oxymethyl]-2-(2-methylpropanoyloxy)phenyl] benzene-1,4-dicarboxylate

1-O-methyl 4-O-[4-[[methyl(phenacyl)carbamoyl]oxymethyl]-2-(2-methylpropanoyloxy)phenyl] benzene-1,4-dicarboxylate (PubChem CID 54485274) has the molecular formula C30H29NO9 and a molecular weight of 547.56 g/mol. Its IUPAC name is 1-O-methyl 4-O-[4-[[methyl(phenacyl)carbamoyl]oxymethyl]-2-(2-methylpropanoyloxy)phenyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 4-O-[4-[[methyl(phenacyl)carbamoyl]oxymethyl]-2-(2-methylpropanoyloxy)phenyl] benzene-1,4-dicarboxylate
PubChem CID54485274
Molecular FormulaC30H29NO9
Molecular Weight547.56 g/mol
Exact Mass547.18
IUPAC Name1-O-methyl 4-O-[4-[[methyl(phenacyl)carbamoyl]oxymethyl]-2-(2-methylpropanoyloxy)phenyl] benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)Oc2ccc(COC(=O)N(C)CC(=O)c3ccccc3)cc2OC(=O)C(C)C)cc1
InChIInChI=1S/C30H29NO9/c1-19(2)27(33)40-26-16-20(18-38-30(36)31(3)17-24(32)21-8-6-5-7-9-21)10-15-25(26)39-29(35)23-13-11-22(12-14-23)28(34)37-4/h5-16,19H,17-18H2,1-4H3
InChIKeyXRWBMQXNYNKBIM-UHFFFAOYSA-N
XLogP4.71
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.56
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-hydroxy-5-[[methyl(phenacyl)carbamoyl]oxymethyl]phenyl] 4-methylbenzoate
CID 54271109
[2-(dimethylsulfamoyloxy)-5-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]phenyl] 2-methylpropanoate
CID 19880670
benzyl N-[2-[3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]-N-methylcarbamate
CID 146186944
[4-ethyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 18510202
[methyl(phenylmethoxycarbonyl)amino]methyl benzoate
CID 143845150
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
methyl 4-benzoyloxy-3-chlorobenzoate
CID 47098649
[4-(2-aminoethyl)-2-methoxyphenyl] benzoate
CID 14622436
methyl 2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetate
CID 177128218
[5-[1-hydroxy-2-[2-oxoethenyl(phenylmethoxy)amino]ethyl]-2-(2-methylpropanoyloxy)phenyl] 4-methylbenzoate
CID 88611313
[(2S)-2-[(2S)-2-amino-3-[3,4-bis(methoxycarbonyloxy)phenyl]propanoyl]oxypropyl] benzoate
CID 90934651
methyl 4-[phenylmethoxy(phenylmethoxycarbonyl)amino]benzoate
CID 166448168

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-[4-[[methyl(phenacyl)carbamoyl]oxymethyl]-2-(2-methylpropanoyloxy)phenyl] benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-methyl 4-O-[4-[[methyl(phenacyl)carbamoyl]oxymethyl]-2-(2-methylpropanoyloxy)phenyl] benzene-1,4-dicarboxylate (CID 54485274) is 1-O-methyl 4-O-[4-[[methyl(phenacyl)carbamoyl]oxymethyl]-2-(2-methylpropanoyloxy)phenyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-methyl 4-O-[4-[[methyl(phenacyl)carbamoyl]oxymethyl]-2-(2-methylpropanoyloxy)phenyl] benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-methyl 4-O-[4-[[methyl(phenacyl)carbamoyl]oxymethyl]-2-(2-methylpropanoyloxy)phenyl] benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)Oc2ccc(COC(=O)N(C)CC(=O)c3ccccc3)cc2OC(=O)C(C)C)cc1.
What is the InChIKey of 1-O-methyl 4-O-[4-[[methyl(phenacyl)carbamoyl]oxymethyl]-2-(2-methylpropanoyloxy)phenyl] benzene-1,4-dicarboxylate?
The InChIKey is XRWBMQXNYNKBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO9/c1-19(2)27(33)40-26-16-20(18-38-30(36)31(3)17-24(32)21-8-6-5-7-9-21)10-15-25(26)39-29(35)23-13-11-22(12-14-23)28(34)37-4/h5-16,19H,17-18H2,1-4H3.
What are the key properties of 1-O-methyl 4-O-[4-[[methyl(phenacyl)carbamoyl]oxymethyl]-2-(2-methylpropanoyloxy)phenyl] benzene-1,4-dicarboxylate?
1-O-methyl 4-O-[4-[[methyl(phenacyl)carbamoyl]oxymethyl]-2-(2-methylpropanoyloxy)phenyl] benzene-1,4-dicarboxylate has a molecular weight of 547.56 g/mol, XLogP of 4.71, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-[4-[[methyl(phenacyl)carbamoyl]oxymethyl]-2-(2-methylpropanoyloxy)phenyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 54485274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).