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

C25H23N3O8 — CID 136504143

IUPACacetyloxymethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(4-hydroxy-1,3-benzodioxol-5-yl)methylideneamino]carbamoyl]benzoate
SMILESCC(=O)OCOC(=O)c1ccc(C(=O)N/N=C/c2ccc3c(c2O)OCO3)cc1-n1c(C)ccc1C
InChIInChI=1S/C25H23N3O8/c1-14-4-5-15(2)28(14)20-10-17(6-8-19(20)25(32)36-12-33-16(3)29)24(31)27-26-11-18-7-9-21-23(22(18)30)35-13-34-21/h4-11,30H,12-13H2,1-3H3,(H,27,31)/b26-11+
InChIKeyYZQIKWQWJMVPOM-KBKYJPHKSA-N
MW493.47 g/mol
LogP2.97
Rot. Bonds7

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

acetyloxymethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(4-hydroxy-1,3-benzodioxol-5-yl)methylideneamino]carbamoyl]benzoate (PubChem CID 136504143) has the molecular formula C25H23N3O8 and a molecular weight of 493.47 g/mol. Its IUPAC name is acetyloxymethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(4-hydroxy-1,3-benzodioxol-5-yl)methylideneamino]carbamoyl]benzoate.

Molecular Properties

Compound Nameacetyloxymethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(4-hydroxy-1,3-benzodioxol-5-yl)methylideneamino]carbamoyl]benzoate
PubChem CID136504143
Molecular FormulaC25H23N3O8
Molecular Weight493.47 g/mol
Exact Mass493.15
IUPAC Nameacetyloxymethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(4-hydroxy-1,3-benzodioxol-5-yl)methylideneamino]carbamoyl]benzoate
SMILESCC(=O)OCOC(=O)c1ccc(C(=O)N/N=C/c2ccc3c(c2O)OCO3)cc1-n1c(C)ccc1C
InChIInChI=1S/C25H23N3O8/c1-14-4-5-15(2)28(14)20-10-17(6-8-19(20)25(32)36-12-33-16(3)29)24(31)27-26-11-18-7-9-21-23(22(18)30)35-13-34-21/h4-11,30H,12-13H2,1-3H3,(H,27,31)/b26-11+
InChIKeyYZQIKWQWJMVPOM-KBKYJPHKSA-N
XLogP2.97
TPSA137.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.47
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[[[4-(acetyloxymethoxycarbonyl)-3-(2,5-dimethylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]furan-2-sulfonic acid
CID 123593013
acetyloxymethyl 4-[[(E)-[4-[(Z)-N-aminocarbamohydrazonoyl]phenyl]methylideneamino]carbamoyl]-2-(2,5-dimethylpyrrol-1-yl)benzoate
CID 138510683
acetyloxymethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[(1,8-naphthyridin-2-ylmethylideneamino)carbamoyl]benzoate
CID 123592517
N-[(2,4-dimethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2593022
N-[(Z)-(2,4,5-trimethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 9233477
3-(2,5-dimethylpyrrol-1-yl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide
CID 136961293
N-[(Z)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5412249
N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6908735
N-[(4-ethylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2592997
N-[(Z)-(2-ethoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5416925
N-[(E)-(2-hydroxy-3-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 135550898
N-[(2,3-dibromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 4127699

Frequently Asked Questions

What is the IUPAC name of acetyloxymethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(4-hydroxy-1,3-benzodioxol-5-yl)methylideneamino]carbamoyl]benzoate?
The IUPAC name of acetyloxymethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(4-hydroxy-1,3-benzodioxol-5-yl)methylideneamino]carbamoyl]benzoate (CID 136504143) is acetyloxymethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(4-hydroxy-1,3-benzodioxol-5-yl)methylideneamino]carbamoyl]benzoate.
What is the SMILES notation for acetyloxymethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(4-hydroxy-1,3-benzodioxol-5-yl)methylideneamino]carbamoyl]benzoate?
The canonical SMILES for acetyloxymethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(4-hydroxy-1,3-benzodioxol-5-yl)methylideneamino]carbamoyl]benzoate is CC(=O)OCOC(=O)c1ccc(C(=O)N/N=C/c2ccc3c(c2O)OCO3)cc1-n1c(C)ccc1C.
What is the InChIKey of acetyloxymethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(4-hydroxy-1,3-benzodioxol-5-yl)methylideneamino]carbamoyl]benzoate?
The InChIKey is YZQIKWQWJMVPOM-KBKYJPHKSA-N. The full InChI is InChI=1S/C25H23N3O8/c1-14-4-5-15(2)28(14)20-10-17(6-8-19(20)25(32)36-12-33-16(3)29)24(31)27-26-11-18-7-9-21-23(22(18)30)35-13-34-21/h4-11,30H,12-13H2,1-3H3,(H,27,31)/b26-11+.
What are the key properties of acetyloxymethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(4-hydroxy-1,3-benzodioxol-5-yl)methylideneamino]carbamoyl]benzoate?
acetyloxymethyl 2-(2,5-dimethylpyrrol-1-yl)-4-[[(E)-(4-hydroxy-1,3-benzodioxol-5-yl)methylideneamino]carbamoyl]benzoate has a molecular weight of 493.47 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 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)-(4-hydroxy-1,3-benzodioxol-5-yl)methylideneamino]carbamoyl]benzoate is sourced from PubChem (CID 136504143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).