[2-hydroxy-5-[[methyl(phenacyl)carbamoyl]oxymethyl]phenyl] 4-methylbenzoate

C25H23NO6 — CID 54271109

IUPAC[2-hydroxy-5-[[methyl(phenacyl)carbamoyl]oxymethyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cc(COC(=O)N(C)CC(=O)c3ccccc3)ccc2O)cc1
InChIInChI=1S/C25H23NO6/c1-17-8-11-20(12-9-17)24(29)32-23-14-18(10-13-21(23)27)16-31-25(30)26(2)15-22(28)19-6-4-3-5-7-19/h3-14,27H,15-16H2,1-2H3
InChIKeyRKEQGXDQASWGQF-UHFFFAOYSA-N
MW433.46 g/mol
LogP4.37
Rot. Bonds7

About [2-hydroxy-5-[[methyl(phenacyl)carbamoyl]oxymethyl]phenyl] 4-methylbenzoate

[2-hydroxy-5-[[methyl(phenacyl)carbamoyl]oxymethyl]phenyl] 4-methylbenzoate (PubChem CID 54271109) has the molecular formula C25H23NO6 and a molecular weight of 433.46 g/mol. Its IUPAC name is [2-hydroxy-5-[[methyl(phenacyl)carbamoyl]oxymethyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-hydroxy-5-[[methyl(phenacyl)carbamoyl]oxymethyl]phenyl] 4-methylbenzoate
PubChem CID54271109
Molecular FormulaC25H23NO6
Molecular Weight433.46 g/mol
Exact Mass433.15
IUPAC Name[2-hydroxy-5-[[methyl(phenacyl)carbamoyl]oxymethyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2cc(COC(=O)N(C)CC(=O)c3ccccc3)ccc2O)cc1
InChIInChI=1S/C25H23NO6/c1-17-8-11-20(12-9-17)24(29)32-23-14-18(10-13-21(23)27)16-31-25(30)26(2)15-22(28)19-6-4-3-5-7-19/h3-14,27H,15-16H2,1-2H3
InChIKeyRKEQGXDQASWGQF-UHFFFAOYSA-N
XLogP4.37
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-methyl 4-O-[4-[[methyl(phenacyl)carbamoyl]oxymethyl]-2-(2-methylpropanoyloxy)phenyl] benzene-1,4-dicarboxylate
CID 54485274
benzyl N-[2-(4-hydroxy-3-phenylmethoxyphenyl)-2-oxoethyl]-N-methylcarbamate;dibenzyl hydrogen phosphate
CID 70445524
benzyl N-[2-[3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]-N-methylcarbamate
CID 146186944
[methyl(phenylmethoxycarbonyl)amino]methyl benzoate
CID 143845150
(5-amino-2-hydroxyphenyl) benzoate
CID 12648522
[2-[[(2-benzoyloxy-5-methylphenyl)methyl-methylamino]methyl]-4-methylphenyl] benzoate
CID 100999769
[2-(dimethylsulfamoyloxy)-5-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]phenyl] 2-methylpropanoate
CID 19880670
[4-[2-(4-methylphenyl)-2-oxoethyl]phenyl] 4-hydroxybenzoate
CID 89329144
2-[benzyl(methyl)amino]-1-[3-hydroxy-4-(4-methylphenoxy)phenyl]ethanone
CID 54150258
benzyl N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-N-methylcarbamate
CID 124622715
benzyl N-methyl-N-[(3-methylphenyl)methyl]carbamate
CID 130156986
[6-(benzoyloxymethyl)-4-oxopyran-2-yl]methyl 4-methylbenzoate
CID 176655522

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-5-[[methyl(phenacyl)carbamoyl]oxymethyl]phenyl] 4-methylbenzoate?
The IUPAC name of [2-hydroxy-5-[[methyl(phenacyl)carbamoyl]oxymethyl]phenyl] 4-methylbenzoate (CID 54271109) is [2-hydroxy-5-[[methyl(phenacyl)carbamoyl]oxymethyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [2-hydroxy-5-[[methyl(phenacyl)carbamoyl]oxymethyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [2-hydroxy-5-[[methyl(phenacyl)carbamoyl]oxymethyl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2cc(COC(=O)N(C)CC(=O)c3ccccc3)ccc2O)cc1.
What is the InChIKey of [2-hydroxy-5-[[methyl(phenacyl)carbamoyl]oxymethyl]phenyl] 4-methylbenzoate?
The InChIKey is RKEQGXDQASWGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO6/c1-17-8-11-20(12-9-17)24(29)32-23-14-18(10-13-21(23)27)16-31-25(30)26(2)15-22(28)19-6-4-3-5-7-19/h3-14,27H,15-16H2,1-2H3.
What are the key properties of [2-hydroxy-5-[[methyl(phenacyl)carbamoyl]oxymethyl]phenyl] 4-methylbenzoate?
[2-hydroxy-5-[[methyl(phenacyl)carbamoyl]oxymethyl]phenyl] 4-methylbenzoate has a molecular weight of 433.46 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-5-[[methyl(phenacyl)carbamoyl]oxymethyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 54271109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).