benzyl N-[2-(4-hydroxy-3-phenylmethoxyphenyl)-2-oxoethyl]-N-methylcarbamate;dibenzyl hydrogen phosphate

C38H38NO9P — CID 70445524

IUPACbenzyl N-[2-(4-hydroxy-3-phenylmethoxyphenyl)-2-oxoethyl]-N-methylcarbamate;dibenzyl hydrogen phosphate
SMILESCN(CC(=O)c1ccc(O)c(OCc2ccccc2)c1)C(=O)OCc1ccccc1.O=P(O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C24H23NO5.C14H15O4P/c1-25(24(28)30-17-19-10-6-3-7-11-19)15-22(27)20-12-13-21(26)23(14-20)29-16-18-8-4-2-5-9-18;15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h2-14,26H,15-17H2,1H3;1-10H,11-12H2,(H,15,16)
InChIKeyJPVPPRCPHQSXHB-UHFFFAOYSA-N
MW683.69 g/mol
LogP7.94
Rot. Bonds14

About benzyl N-[2-(4-hydroxy-3-phenylmethoxyphenyl)-2-oxoethyl]-N-methylcarbamate;dibenzyl hydrogen phosphate

benzyl N-[2-(4-hydroxy-3-phenylmethoxyphenyl)-2-oxoethyl]-N-methylcarbamate;dibenzyl hydrogen phosphate (PubChem CID 70445524) has the molecular formula C38H38NO9P and a molecular weight of 683.69 g/mol. Its IUPAC name is benzyl N-[2-(4-hydroxy-3-phenylmethoxyphenyl)-2-oxoethyl]-N-methylcarbamate;dibenzyl hydrogen phosphate.

Molecular Properties

Compound Namebenzyl N-[2-(4-hydroxy-3-phenylmethoxyphenyl)-2-oxoethyl]-N-methylcarbamate;dibenzyl hydrogen phosphate
PubChem CID70445524
Molecular FormulaC38H38NO9P
Molecular Weight683.69 g/mol
Exact Mass683.23
IUPAC Namebenzyl N-[2-(4-hydroxy-3-phenylmethoxyphenyl)-2-oxoethyl]-N-methylcarbamate;dibenzyl hydrogen phosphate
SMILESCN(CC(=O)c1ccc(O)c(OCc2ccccc2)c1)C(=O)OCc1ccccc1.O=P(O)(OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C24H23NO5.C14H15O4P/c1-25(24(28)30-17-19-10-6-3-7-11-19)15-22(27)20-12-13-21(26)23(14-20)29-16-18-8-4-2-5-9-18;15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h2-14,26H,15-17H2,1H3;1-10H,11-12H2,(H,15,16)
InChIKeyJPVPPRCPHQSXHB-UHFFFAOYSA-N
XLogP7.94
TPSA131.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.69
LogP ≤ 57.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[2-[3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]-N-methylcarbamate
CID 146186944
[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
2-tert-butyl-2-[2-(carboxylatomethoxy)-4-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]phenoxy]-3,3-dimethylbutanoate
CID 21465997
dibenzyl hydrogen phosphate;silver
CID 85301331
methyl 2-[methyl-[2-[methyl-[2-[methyl-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetate
CID 177128218
benzyl N-[2-(5-bromo-2-pyridinyl)-2-oxoethyl]-N-methylcarbamate
CID 170993973
benzyl N-[2-[4-[(E)-1-[4-[hydroxy(phenylmethoxy)phosphoryl]oxyphenyl]-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylcarbamate;benzyl N-[2-[4-[(Z)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]ethyl]-N-methylcarbamate
CID 157226231
benzyl N,N-dimethylcarbamate
CID 12963450
2-amino-1-(4-methyl-3-phenylmethoxyphenyl)ethanone
CID 117391400
benzyl N-(2,2-dimethylpropyl)-N-methylcarbamate
CID 110669345
benzyl 2-[[2-bis(phenylmethoxy)phosphoryloxyacetyl]-methylamino]acetate
CID 137471427

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(4-hydroxy-3-phenylmethoxyphenyl)-2-oxoethyl]-N-methylcarbamate;dibenzyl hydrogen phosphate?
The IUPAC name of benzyl N-[2-(4-hydroxy-3-phenylmethoxyphenyl)-2-oxoethyl]-N-methylcarbamate;dibenzyl hydrogen phosphate (CID 70445524) is benzyl N-[2-(4-hydroxy-3-phenylmethoxyphenyl)-2-oxoethyl]-N-methylcarbamate;dibenzyl hydrogen phosphate.
What is the SMILES notation for benzyl N-[2-(4-hydroxy-3-phenylmethoxyphenyl)-2-oxoethyl]-N-methylcarbamate;dibenzyl hydrogen phosphate?
The canonical SMILES for benzyl N-[2-(4-hydroxy-3-phenylmethoxyphenyl)-2-oxoethyl]-N-methylcarbamate;dibenzyl hydrogen phosphate is CN(CC(=O)c1ccc(O)c(OCc2ccccc2)c1)C(=O)OCc1ccccc1.O=P(O)(OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-(4-hydroxy-3-phenylmethoxyphenyl)-2-oxoethyl]-N-methylcarbamate;dibenzyl hydrogen phosphate?
The InChIKey is JPVPPRCPHQSXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO5.C14H15O4P/c1-25(24(28)30-17-19-10-6-3-7-11-19)15-22(27)20-12-13-21(26)23(14-20)29-16-18-8-4-2-5-9-18;15-19(16,17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h2-14,26H,15-17H2,1H3;1-10H,11-12H2,(H,15,16).
What are the key properties of benzyl N-[2-(4-hydroxy-3-phenylmethoxyphenyl)-2-oxoethyl]-N-methylcarbamate;dibenzyl hydrogen phosphate?
benzyl N-[2-(4-hydroxy-3-phenylmethoxyphenyl)-2-oxoethyl]-N-methylcarbamate;dibenzyl hydrogen phosphate has a molecular weight of 683.69 g/mol, XLogP of 7.94, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(4-hydroxy-3-phenylmethoxyphenyl)-2-oxoethyl]-N-methylcarbamate;dibenzyl hydrogen phosphate is sourced from PubChem (CID 70445524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).