acetyloxymethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]carbamoyl]benzoate

C24H23N3O8 — CID 136504129

IUPACacetyloxymethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]carbamoyl]benzoate
SMILESCC(=O)OCOC(=O)c1ccc(C(=O)N/N=C/c2ccc(O)c(O)c2O)cc1-n1c(C)ccc1C
InChIInChI=1S/C24H23N3O8/c1-13-4-5-14(2)27(13)19-10-16(6-8-18(19)24(33)35-12-34-15(3)28)23(32)26-25-11-17-7-9-20(29)22(31)21(17)30/h4-11,29-31H,12H2,1-3H3,(H,26,32)/b25-11+
InChIKeyCRGNFDVQPRUTLD-OPEKNORGSA-N
MW481.46 g/mol
LogP2.65
Rot. Bonds7

About acetyloxymethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]carbamoyl]benzoate

acetyloxymethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]carbamoyl]benzoate (PubChem CID 136504129) has the molecular formula C24H23N3O8 and a molecular weight of 481.46 g/mol. Its IUPAC name is acetyloxymethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]carbamoyl]benzoate.

Molecular Properties

Compound Nameacetyloxymethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]carbamoyl]benzoate
PubChem CID136504129
Molecular FormulaC24H23N3O8
Molecular Weight481.46 g/mol
Exact Mass481.15
IUPAC Nameacetyloxymethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]carbamoyl]benzoate
SMILESCC(=O)OCOC(=O)c1ccc(C(=O)N/N=C/c2ccc(O)c(O)c2O)cc1-n1c(C)ccc1C
InChIInChI=1S/C24H23N3O8/c1-13-4-5-14(2)27(13)19-10-16(6-8-18(19)24(33)35-12-34-15(3)28)23(32)26-25-11-17-7-9-20(29)22(31)21(17)30/h4-11,29-31H,12H2,1-3H3,(H,26,32)/b25-11+
InChIKeyCRGNFDVQPRUTLD-OPEKNORGSA-N
XLogP2.65
TPSA159.68 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.46
LogP ≤ 52.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-N-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxamide
CID 135519903
N''-[(E)-(2,3-dihydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-2,5-dimethyl-1-phenyl-3-pyrrolecarbohydrazide
CID 135520062
2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]carbamoyl]benzoic acid
CID 136286713
2-(2,5-Dimethylpyrrol-1-yl)-4-[5-(2,3,4-trihydroxyphenyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 136286731
2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(4-hydroxyphenyl)methylideneamino]carbamoyl]benzoic acid
CID 136961355
2-(2,5-dimethylpyrrol-1-yl)-4-[[(Z)-(3-fluoro-4-hydroxyphenyl)methylideneamino]carbamoyl]benzoic acid
CID 136961356
2-pyrrol-1-yl-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide
CID 135607736
4-[[(E)-(2,4-dimethoxyphenyl)methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
CID 90154945
1-(4-fluorophenyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2,5-dimethylpyrrole-3-carboxamide
CID 2401334
2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(3-fluoro-4-hydroxyphenyl)methylideneamino]carbamoyl]benzoic acid
CID 136504137
2,5-dimethyl-1-phenyl-N-[(2,3,4-trihydroxyphenyl)methylideneamino]pyrrole-3-carboxamide
CID 2352770
3-[(E)-[[4-(acetyloxymethoxycarbonyl)-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]benzoic acid
CID 90154737

Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]carbamoyl]benzoate?
The IUPAC name of acetyloxymethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]carbamoyl]benzoate (CID 136504129) is acetyloxymethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]carbamoyl]benzoate.
What is the SMILES notation for acetyloxymethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]carbamoyl]benzoate?
The canonical SMILES for acetyloxymethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]carbamoyl]benzoate is CC(=O)OCOC(=O)c1ccc(C(=O)N/N=C/c2ccc(O)c(O)c2O)cc1-n1c(C)ccc1C.
What is the InChIKey of acetyloxymethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]carbamoyl]benzoate?
The InChIKey is CRGNFDVQPRUTLD-OPEKNORGSA-N. The full InChI is InChI=1S/C24H23N3O8/c1-13-4-5-14(2)27(13)19-10-16(6-8-18(19)24(33)35-12-34-15(3)28)23(32)26-25-11-17-7-9-20(29)22(31)21(17)30/h4-11,29-31H,12H2,1-3H3,(H,26,32)/b25-11+.
What are the key properties of acetyloxymethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]carbamoyl]benzoate?
acetyloxymethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]carbamoyl]benzoate has a molecular weight of 481.46 g/mol, XLogP of 2.65, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for acetyloxymethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]carbamoyl]benzoate is sourced from PubChem (CID 136504129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).