dimethyl 5-(3-formyl-2,5-dimethylpyrrol-1-yl)benzene-1,3-dicarboxylate

C17H17NO5 — CID 2064128

IUPACdimethyl 5-(3-formyl-2,5-dimethylpyrrol-1-yl)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C=O)c2C)c1
InChIInChI=1S/C17H17NO5/c1-10-5-14(9-19)11(2)18(10)15-7-12(16(20)22-3)6-13(8-15)17(21)23-4/h5-9H,1-4H3
InChIKeyVXWAFFKYYPGUPG-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.48
Rot. Bonds4

About dimethyl 5-(3-formyl-2,5-dimethylpyrrol-1-yl)benzene-1,3-dicarboxylate

dimethyl 5-(3-formyl-2,5-dimethylpyrrol-1-yl)benzene-1,3-dicarboxylate (PubChem CID 2064128) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is dimethyl 5-(3-formyl-2,5-dimethylpyrrol-1-yl)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(3-formyl-2,5-dimethylpyrrol-1-yl)benzene-1,3-dicarboxylate
PubChem CID2064128
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Namedimethyl 5-(3-formyl-2,5-dimethylpyrrol-1-yl)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C=O)c2C)c1
InChIInChI=1S/C17H17NO5/c1-10-5-14(9-19)11(2)18(10)15-7-12(16(20)22-3)6-13(8-15)17(21)23-4/h5-9H,1-4H3
InChIKeyVXWAFFKYYPGUPG-UHFFFAOYSA-N
XLogP2.48
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(3-formyl-2,5-dimethylpyrrol-1-yl)benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-(3-formyl-2,5-dimethylpyrrol-1-yl)benzene-1,3-dicarboxylate (CID 2064128) is dimethyl 5-(3-formyl-2,5-dimethylpyrrol-1-yl)benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-(3-formyl-2,5-dimethylpyrrol-1-yl)benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-(3-formyl-2,5-dimethylpyrrol-1-yl)benzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C=O)c2C)c1.
What is the InChIKey of dimethyl 5-(3-formyl-2,5-dimethylpyrrol-1-yl)benzene-1,3-dicarboxylate?
The InChIKey is VXWAFFKYYPGUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5/c1-10-5-14(9-19)11(2)18(10)15-7-12(16(20)22-3)6-13(8-15)17(21)23-4/h5-9H,1-4H3.
What are the key properties of dimethyl 5-(3-formyl-2,5-dimethylpyrrol-1-yl)benzene-1,3-dicarboxylate?
dimethyl 5-(3-formyl-2,5-dimethylpyrrol-1-yl)benzene-1,3-dicarboxylate has a molecular weight of 315.33 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(3-formyl-2,5-dimethylpyrrol-1-yl)benzene-1,3-dicarboxylate is sourced from PubChem (CID 2064128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).