1-(4-ethoxyphenyl)-2,5-dimethylpyrrole-3,4-dicarbaldehyde

C16H17NO3 — CID 21205912

IUPAC1-(4-ethoxyphenyl)-2,5-dimethylpyrrole-3,4-dicarbaldehyde
SMILESCCOc1ccc(-n2c(C)c(C=O)c(C=O)c2C)cc1
InChIInChI=1S/C16H17NO3/c1-4-20-14-7-5-13(6-8-14)17-11(2)15(9-18)16(10-19)12(17)3/h5-10H,4H2,1-3H3
InChIKeyUPGOQMSAFPSWDW-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.12
Rot. Bonds5

About 1-(4-ethoxyphenyl)-2,5-dimethylpyrrole-3,4-dicarbaldehyde

1-(4-ethoxyphenyl)-2,5-dimethylpyrrole-3,4-dicarbaldehyde (PubChem CID 21205912) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-2,5-dimethylpyrrole-3,4-dicarbaldehyde.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-2,5-dimethylpyrrole-3,4-dicarbaldehyde
PubChem CID21205912
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name1-(4-ethoxyphenyl)-2,5-dimethylpyrrole-3,4-dicarbaldehyde
SMILESCCOc1ccc(-n2c(C)c(C=O)c(C=O)c2C)cc1
InChIInChI=1S/C16H17NO3/c1-4-20-14-7-5-13(6-8-14)17-11(2)15(9-18)16(10-19)12(17)3/h5-10H,4H2,1-3H3
InChIKeyUPGOQMSAFPSWDW-UHFFFAOYSA-N
XLogP3.12
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-2,5-dimethylpyrrole-3,4-dicarbaldehyde?
The IUPAC name of 1-(4-ethoxyphenyl)-2,5-dimethylpyrrole-3,4-dicarbaldehyde (CID 21205912) is 1-(4-ethoxyphenyl)-2,5-dimethylpyrrole-3,4-dicarbaldehyde.
What is the SMILES notation for 1-(4-ethoxyphenyl)-2,5-dimethylpyrrole-3,4-dicarbaldehyde?
The canonical SMILES for 1-(4-ethoxyphenyl)-2,5-dimethylpyrrole-3,4-dicarbaldehyde is CCOc1ccc(-n2c(C)c(C=O)c(C=O)c2C)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-2,5-dimethylpyrrole-3,4-dicarbaldehyde?
The InChIKey is UPGOQMSAFPSWDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-4-20-14-7-5-13(6-8-14)17-11(2)15(9-18)16(10-19)12(17)3/h5-10H,4H2,1-3H3.
What are the key properties of 1-(4-ethoxyphenyl)-2,5-dimethylpyrrole-3,4-dicarbaldehyde?
1-(4-ethoxyphenyl)-2,5-dimethylpyrrole-3,4-dicarbaldehyde has a molecular weight of 271.32 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-2,5-dimethylpyrrole-3,4-dicarbaldehyde is sourced from PubChem (CID 21205912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).