4-O-[(2-acetyl-3H-pyrrol-4-yl)methyl] 1-O-methyl benzene-1,4-dicarboxylate

C16H15NO5 — CID 148502133

IUPAC4-O-[(2-acetyl-3H-pyrrol-4-yl)methyl] 1-O-methyl benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OCC2=CN=C(C(C)=O)C2)cc1
InChIInChI=1S/C16H15NO5/c1-10(18)14-7-11(8-17-14)9-22-16(20)13-5-3-12(4-6-13)15(19)21-2/h3-6,8H,7,9H2,1-2H3
InChIKeyMKVVDMCFWBZEIV-UHFFFAOYSA-N
MW301.30 g/mol
LogP1.95
Rot. Bonds5

About 4-O-[(2-acetyl-3H-pyrrol-4-yl)methyl] 1-O-methyl benzene-1,4-dicarboxylate

4-O-[(2-acetyl-3H-pyrrol-4-yl)methyl] 1-O-methyl benzene-1,4-dicarboxylate (PubChem CID 148502133) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is 4-O-[(2-acetyl-3H-pyrrol-4-yl)methyl] 1-O-methyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[(2-acetyl-3H-pyrrol-4-yl)methyl] 1-O-methyl benzene-1,4-dicarboxylate
PubChem CID148502133
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name4-O-[(2-acetyl-3H-pyrrol-4-yl)methyl] 1-O-methyl benzene-1,4-dicarboxylate
SMILESCOC(=O)c1ccc(C(=O)OCC2=CN=C(C(C)=O)C2)cc1
InChIInChI=1S/C16H15NO5/c1-10(18)14-7-11(8-17-14)9-22-16(20)13-5-3-12(4-6-13)15(19)21-2/h3-6,8H,7,9H2,1-2H3
InChIKeyMKVVDMCFWBZEIV-UHFFFAOYSA-N
XLogP1.95
TPSA82.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
dimethyl benzene-1,4-dicarboxylate;urea
CID 138489958
dimethyl benzene-1,4-dicarboxylate;ethane-1,2-diol
CID 19938676
(4-methoxycarbonylphenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2584345
(4-methoxycarbonylphenyl)methyl 5-(4-acetylphenyl)furan-2-carboxylate
CID 7728035
CID 131861804
CID 131861804
1-O-methyl 4-O-propyl benzene-1,4-dicarboxylate;oxolane
CID 123958342
copper;methyl 4-hydroxybenzoate;propyl 4-hydroxybenzoate
CID 159081136
(4-methoxycarbonylphenyl)methyl 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 32904300
methyl 4-sulfanylbenzoate;hydrochloride
CID 162200366
CID 159177716
CID 159177716
(4-methoxycarbonylphenyl)methyl 2,3-dihydro-1H-indene-5-carboxylate
CID 9010500

Frequently Asked Questions

What is the IUPAC name of 4-O-[(2-acetyl-3H-pyrrol-4-yl)methyl] 1-O-methyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-[(2-acetyl-3H-pyrrol-4-yl)methyl] 1-O-methyl benzene-1,4-dicarboxylate (CID 148502133) is 4-O-[(2-acetyl-3H-pyrrol-4-yl)methyl] 1-O-methyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[(2-acetyl-3H-pyrrol-4-yl)methyl] 1-O-methyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-[(2-acetyl-3H-pyrrol-4-yl)methyl] 1-O-methyl benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OCC2=CN=C(C(C)=O)C2)cc1.
What is the InChIKey of 4-O-[(2-acetyl-3H-pyrrol-4-yl)methyl] 1-O-methyl benzene-1,4-dicarboxylate?
The InChIKey is MKVVDMCFWBZEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5/c1-10(18)14-7-11(8-17-14)9-22-16(20)13-5-3-12(4-6-13)15(19)21-2/h3-6,8H,7,9H2,1-2H3.
What are the key properties of 4-O-[(2-acetyl-3H-pyrrol-4-yl)methyl] 1-O-methyl benzene-1,4-dicarboxylate?
4-O-[(2-acetyl-3H-pyrrol-4-yl)methyl] 1-O-methyl benzene-1,4-dicarboxylate has a molecular weight of 301.30 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[(2-acetyl-3H-pyrrol-4-yl)methyl] 1-O-methyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 148502133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).