ethyl 3-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate

C16H17NO3 — CID 882404

IUPACethyl 3-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate
SMILESCCOC(=O)c1cccc(-n2c(C)cc(C=O)c2C)c1
InChIInChI=1S/C16H17NO3/c1-4-20-16(19)13-6-5-7-15(9-13)17-11(2)8-14(10-18)12(17)3/h5-10H,4H2,1-3H3
InChIKeyBIIKXXGHWXUQPQ-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.08
Rot. Bonds4

About ethyl 3-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate

ethyl 3-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate (PubChem CID 882404) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is ethyl 3-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 3-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate
PubChem CID882404
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Nameethyl 3-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate
SMILESCCOC(=O)c1cccc(-n2c(C)cc(C=O)c2C)c1
InChIInChI=1S/C16H17NO3/c1-4-20-16(19)13-6-5-7-15(9-13)17-11(2)8-14(10-18)12(17)3/h5-10H,4H2,1-3H3
InChIKeyBIIKXXGHWXUQPQ-UHFFFAOYSA-N
XLogP3.08
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethyl 3-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate?
The IUPAC name of ethyl 3-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate (CID 882404) is ethyl 3-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate.
What is the SMILES notation for ethyl 3-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate?
The canonical SMILES for ethyl 3-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate is CCOC(=O)c1cccc(-n2c(C)cc(C=O)c2C)c1.
What is the InChIKey of ethyl 3-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate?
The InChIKey is BIIKXXGHWXUQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-4-20-16(19)13-6-5-7-15(9-13)17-11(2)8-14(10-18)12(17)3/h5-10H,4H2,1-3H3.
What are the key properties of ethyl 3-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate?
ethyl 3-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate has a molecular weight of 271.32 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate is sourced from PubChem (CID 882404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).