1-(5-chloro-2,4-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carbaldehyde

C15H16ClNO3 — CID 974664

IUPAC1-(5-chloro-2,4-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCOc1cc(OC)c(-n2c(C)cc(C=O)c2C)cc1Cl
InChIInChI=1S/C15H16ClNO3/c1-9-5-11(8-18)10(2)17(9)13-6-12(16)14(19-3)7-15(13)20-4/h5-8H,1-4H3
InChIKeyHWRWKIYYTNGOHK-UHFFFAOYSA-N
MW293.75 g/mol
LogP3.58
Rot. Bonds4

About 1-(5-chloro-2,4-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carbaldehyde

1-(5-chloro-2,4-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carbaldehyde (PubChem CID 974664) has the molecular formula C15H16ClNO3 and a molecular weight of 293.75 g/mol. Its IUPAC name is 1-(5-chloro-2,4-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carbaldehyde.

Molecular Properties

Compound Name1-(5-chloro-2,4-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carbaldehyde
PubChem CID974664
Molecular FormulaC15H16ClNO3
Molecular Weight293.75 g/mol
Exact Mass293.08
IUPAC Name1-(5-chloro-2,4-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carbaldehyde
SMILESCOc1cc(OC)c(-n2c(C)cc(C=O)c2C)cc1Cl
InChIInChI=1S/C15H16ClNO3/c1-9-5-11(8-18)10(2)17(9)13-6-12(16)14(19-3)7-15(13)20-4/h5-8H,1-4H3
InChIKeyHWRWKIYYTNGOHK-UHFFFAOYSA-N
XLogP3.58
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 53.58
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 1-(5-chloro-2,4-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carbaldehyde?
The IUPAC name of 1-(5-chloro-2,4-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carbaldehyde (CID 974664) is 1-(5-chloro-2,4-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carbaldehyde.
What is the SMILES notation for 1-(5-chloro-2,4-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carbaldehyde?
The canonical SMILES for 1-(5-chloro-2,4-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carbaldehyde is COc1cc(OC)c(-n2c(C)cc(C=O)c2C)cc1Cl.
What is the InChIKey of 1-(5-chloro-2,4-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carbaldehyde?
The InChIKey is HWRWKIYYTNGOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO3/c1-9-5-11(8-18)10(2)17(9)13-6-12(16)14(19-3)7-15(13)20-4/h5-8H,1-4H3.
What are the key properties of 1-(5-chloro-2,4-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carbaldehyde?
1-(5-chloro-2,4-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carbaldehyde has a molecular weight of 293.75 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2,4-dimethoxyphenyl)-2,5-dimethylpyrrole-3-carbaldehyde is sourced from PubChem (CID 974664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).