dimethyl 1-(3,4-diacetyloxyphenyl)pyrrole-2,5-dicarboxylate

C18H17NO8 — CID 172768296

IUPACdimethyl 1-(3,4-diacetyloxyphenyl)pyrrole-2,5-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)n1-c1ccc(OC(C)=O)c(OC(C)=O)c1
InChIInChI=1S/C18H17NO8/c1-10(20)26-15-8-5-12(9-16(15)27-11(2)21)19-13(17(22)24-3)6-7-14(19)18(23)25-4/h5-9H,1-4H3
InChIKeyMPNXKNJIJAGIFF-UHFFFAOYSA-N
MW375.33 g/mol
LogP1.90
Rot. Bonds5

About dimethyl 1-(3,4-diacetyloxyphenyl)pyrrole-2,5-dicarboxylate

dimethyl 1-(3,4-diacetyloxyphenyl)pyrrole-2,5-dicarboxylate (PubChem CID 172768296) has the molecular formula C18H17NO8 and a molecular weight of 375.33 g/mol. Its IUPAC name is dimethyl 1-(3,4-diacetyloxyphenyl)pyrrole-2,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(3,4-diacetyloxyphenyl)pyrrole-2,5-dicarboxylate
PubChem CID172768296
Molecular FormulaC18H17NO8
Molecular Weight375.33 g/mol
Exact Mass375.10
IUPAC Namedimethyl 1-(3,4-diacetyloxyphenyl)pyrrole-2,5-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OC)n1-c1ccc(OC(C)=O)c(OC(C)=O)c1
InChIInChI=1S/C18H17NO8/c1-10(20)26-15-8-5-12(9-16(15)27-11(2)21)19-13(17(22)24-3)6-7-14(19)18(23)25-4/h5-9H,1-4H3
InChIKeyMPNXKNJIJAGIFF-UHFFFAOYSA-N
XLogP1.90
TPSA110.13 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-2-methoxyphenyl) acetate
CID 45073631
methyl 2-acetyloxy-5-methoxybenzoate
CID 131843602
[2-acetyloxy-4-[(2-methylpropan-2-yl)oxy]phenyl] acetate
CID 140675740
[2-acetyloxy-4-[2-(3,4-diacetyloxyphenyl)propan-2-yl]phenyl] acetate
CID 164830284
methyl 3,4,5-triacetyloxybenzoate
CID 10924932
(5-carbonochloridoyl-2-methoxyphenyl) acetate
CID 18536926
methyl 2-acetyloxy-4-methoxybenzoate
CID 91721012
tris[2-(3,4-diacetyloxyphenyl)ethyl]selanium
CID 71489018
[2-acetyloxy-4-[2-(methylamino)-2-oxoethyl]phenyl] acetate
CID 139641556
(4-ethyl-2-methoxyphenyl) acetate;propane
CID 160615709
[2-acetyloxy-4-[2,2-dichloro-1-(3,4-diacetyloxyphenyl)ethenyl]phenyl] acetate
CID 20539881
methyl 3,5-diacetyloxy-4-methoxybenzoate
CID 139070883

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(3,4-diacetyloxyphenyl)pyrrole-2,5-dicarboxylate?
The IUPAC name of dimethyl 1-(3,4-diacetyloxyphenyl)pyrrole-2,5-dicarboxylate (CID 172768296) is dimethyl 1-(3,4-diacetyloxyphenyl)pyrrole-2,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-(3,4-diacetyloxyphenyl)pyrrole-2,5-dicarboxylate?
The canonical SMILES for dimethyl 1-(3,4-diacetyloxyphenyl)pyrrole-2,5-dicarboxylate is COC(=O)c1ccc(C(=O)OC)n1-c1ccc(OC(C)=O)c(OC(C)=O)c1.
What is the InChIKey of dimethyl 1-(3,4-diacetyloxyphenyl)pyrrole-2,5-dicarboxylate?
The InChIKey is MPNXKNJIJAGIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO8/c1-10(20)26-15-8-5-12(9-16(15)27-11(2)21)19-13(17(22)24-3)6-7-14(19)18(23)25-4/h5-9H,1-4H3.
What are the key properties of dimethyl 1-(3,4-diacetyloxyphenyl)pyrrole-2,5-dicarboxylate?
dimethyl 1-(3,4-diacetyloxyphenyl)pyrrole-2,5-dicarboxylate has a molecular weight of 375.33 g/mol, XLogP of 1.90, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(3,4-diacetyloxyphenyl)pyrrole-2,5-dicarboxylate is sourced from PubChem (CID 172768296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).