ethyl 3,4-bis[[4-(dimethoxyphosphoryloxymethyl)benzoyl]oxy]-5-(dimethylcarbamoyl)-1-(4-methoxyphenyl)pyrrole-2-carboxylate

C37H42N2O16P2 — CID 121326922

IUPACethyl 3,4-bis[[4-(dimethoxyphosphoryloxymethyl)benzoyl]oxy]-5-(dimethylcarbamoyl)-1-(4-methoxyphenyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(OC(=O)c2ccc(COP(=O)(OC)OC)cc2)c(OC(=O)c2ccc(COP(=O)(OC)OC)cc2)c(C(=O)N(C)C)n1-c1ccc(OC)cc1
InChIInChI=1S/C37H42N2O16P2/c1-9-51-37(43)31-33(55-36(42)27-16-12-25(13-17-27)23-53-57(45,49-7)50-8)32(30(34(40)38(2)3)39(31)28-18-20-29(46-4)21-19-28)54-35(41)26-14-10-24(11-15-26)22-52-56(44,47-5)48-6/h10-21H,9,22-23H2,1-8H3
InChIKeySYIYCTOWABNJHB-UHFFFAOYSA-N
MW832.69 g/mol
LogP6.64
Rot. Bonds19

About ethyl 3,4-bis[[4-(dimethoxyphosphoryloxymethyl)benzoyl]oxy]-5-(dimethylcarbamoyl)-1-(4-methoxyphenyl)pyrrole-2-carboxylate

ethyl 3,4-bis[[4-(dimethoxyphosphoryloxymethyl)benzoyl]oxy]-5-(dimethylcarbamoyl)-1-(4-methoxyphenyl)pyrrole-2-carboxylate (PubChem CID 121326922) has the molecular formula C37H42N2O16P2 and a molecular weight of 832.69 g/mol. Its IUPAC name is ethyl 3,4-bis[[4-(dimethoxyphosphoryloxymethyl)benzoyl]oxy]-5-(dimethylcarbamoyl)-1-(4-methoxyphenyl)pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,4-bis[[4-(dimethoxyphosphoryloxymethyl)benzoyl]oxy]-5-(dimethylcarbamoyl)-1-(4-methoxyphenyl)pyrrole-2-carboxylate
PubChem CID121326922
Molecular FormulaC37H42N2O16P2
Molecular Weight832.69 g/mol
Exact Mass832.20
IUPAC Nameethyl 3,4-bis[[4-(dimethoxyphosphoryloxymethyl)benzoyl]oxy]-5-(dimethylcarbamoyl)-1-(4-methoxyphenyl)pyrrole-2-carboxylate
SMILESCCOC(=O)c1c(OC(=O)c2ccc(COP(=O)(OC)OC)cc2)c(OC(=O)c2ccc(COP(=O)(OC)OC)cc2)c(C(=O)N(C)C)n1-c1ccc(OC)cc1
InChIInChI=1S/C37H42N2O16P2/c1-9-51-37(43)31-33(55-36(42)27-16-12-25(13-17-27)23-53-57(45,49-7)50-8)32(30(34(40)38(2)3)39(31)28-18-20-29(46-4)21-19-28)54-35(41)26-14-10-24(11-15-26)22-52-56(44,47-5)48-6/h10-21H,9,22-23H2,1-8H3
InChIKeySYIYCTOWABNJHB-UHFFFAOYSA-N
XLogP6.64
TPSA202.89 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500832.69
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(dimethylcarbamoyl)-3,4-dihydroxy-1-(4-methoxyphenyl)pyrrole-2-carboxylate
CID 71576576
ethyl 5-(diethylcarbamoyl)-3,4-dihydroxy-1-(4-methoxyphenyl)pyrrole-2-carboxylate
CID 71599545
magnesium;5-acetyl-3,4-dihydroxy-1-(4-methoxyphenyl)-N,N-dimethylpyrrole-2-carboxamide;bis(5-acetyl-1-(4-methoxyphenyl)-N,N,4-trimethyl-3-phenylmethoxypyrrole-2-carboxamide);propane;chloride
CID 160735331
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
ethyl 5-(dimethylcarbamoyl)-3,4-dihydroxy-1-(4-iodophenyl)pyrrole-2-carboxylate
CID 71599633
ethyl 3-(4-methoxyphenyl)-5-methyl-2-phenylimidazole-4-carboxylate
CID 132502510
[4-(4-methoxybenzoyl)oxyphenyl] 4-ethylbenzoate
CID 118103231
ethyl 1-(4-ethoxycarbonylphenyl)-5-methoxyindole-2-carboxylate
CID 15881356
ethyl 3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,3-thiazole-5-carboxylate
CID 741661
[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 4-methoxybenzoate
CID 60600774
[4-[2-(4-methoxyphenyl)ethyl]phenyl] 4-methoxybenzoate
CID 145141089
ethyl 4-amino-3-(4-methoxyphenyl)-2-sulfanylidene-1,3-thiazole-5-carboxylate
CID 705131

Frequently Asked Questions

What is the IUPAC name of ethyl 3,4-bis[[4-(dimethoxyphosphoryloxymethyl)benzoyl]oxy]-5-(dimethylcarbamoyl)-1-(4-methoxyphenyl)pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,4-bis[[4-(dimethoxyphosphoryloxymethyl)benzoyl]oxy]-5-(dimethylcarbamoyl)-1-(4-methoxyphenyl)pyrrole-2-carboxylate (CID 121326922) is ethyl 3,4-bis[[4-(dimethoxyphosphoryloxymethyl)benzoyl]oxy]-5-(dimethylcarbamoyl)-1-(4-methoxyphenyl)pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,4-bis[[4-(dimethoxyphosphoryloxymethyl)benzoyl]oxy]-5-(dimethylcarbamoyl)-1-(4-methoxyphenyl)pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,4-bis[[4-(dimethoxyphosphoryloxymethyl)benzoyl]oxy]-5-(dimethylcarbamoyl)-1-(4-methoxyphenyl)pyrrole-2-carboxylate is CCOC(=O)c1c(OC(=O)c2ccc(COP(=O)(OC)OC)cc2)c(OC(=O)c2ccc(COP(=O)(OC)OC)cc2)c(C(=O)N(C)C)n1-c1ccc(OC)cc1.
What is the InChIKey of ethyl 3,4-bis[[4-(dimethoxyphosphoryloxymethyl)benzoyl]oxy]-5-(dimethylcarbamoyl)-1-(4-methoxyphenyl)pyrrole-2-carboxylate?
The InChIKey is SYIYCTOWABNJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N2O16P2/c1-9-51-37(43)31-33(55-36(42)27-16-12-25(13-17-27)23-53-57(45,49-7)50-8)32(30(34(40)38(2)3)39(31)28-18-20-29(46-4)21-19-28)54-35(41)26-14-10-24(11-15-26)22-52-56(44,47-5)48-6/h10-21H,9,22-23H2,1-8H3.
What are the key properties of ethyl 3,4-bis[[4-(dimethoxyphosphoryloxymethyl)benzoyl]oxy]-5-(dimethylcarbamoyl)-1-(4-methoxyphenyl)pyrrole-2-carboxylate?
ethyl 3,4-bis[[4-(dimethoxyphosphoryloxymethyl)benzoyl]oxy]-5-(dimethylcarbamoyl)-1-(4-methoxyphenyl)pyrrole-2-carboxylate has a molecular weight of 832.69 g/mol, XLogP of 6.64, 19 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4-bis[[4-(dimethoxyphosphoryloxymethyl)benzoyl]oxy]-5-(dimethylcarbamoyl)-1-(4-methoxyphenyl)pyrrole-2-carboxylate is sourced from PubChem (CID 121326922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).