ethyl 4-[(3-chlorophenyl)methyl]-5-formyl-2-methyl-1H-pyrrole-3-carboxylate

C16H16ClNO3 — CID 2535176

IUPACethyl 4-[(3-chlorophenyl)methyl]-5-formyl-2-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C=O)c1Cc1cccc(Cl)c1
InChIInChI=1S/C16H16ClNO3/c1-3-21-16(20)15-10(2)18-14(9-19)13(15)8-11-5-4-6-12(17)7-11/h4-7,9,18H,3,8H2,1-2H3
InChIKeyQDPYBCKZIWKMTO-UHFFFAOYSA-N
MW305.76 g/mol
LogP3.56
Rot. Bonds5

About ethyl 4-[(3-chlorophenyl)methyl]-5-formyl-2-methyl-1H-pyrrole-3-carboxylate

ethyl 4-[(3-chlorophenyl)methyl]-5-formyl-2-methyl-1H-pyrrole-3-carboxylate (PubChem CID 2535176) has the molecular formula C16H16ClNO3 and a molecular weight of 305.76 g/mol. Its IUPAC name is ethyl 4-[(3-chlorophenyl)methyl]-5-formyl-2-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-chlorophenyl)methyl]-5-formyl-2-methyl-1H-pyrrole-3-carboxylate
PubChem CID2535176
Molecular FormulaC16H16ClNO3
Molecular Weight305.76 g/mol
Exact Mass305.08
IUPAC Nameethyl 4-[(3-chlorophenyl)methyl]-5-formyl-2-methyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C=O)c1Cc1cccc(Cl)c1
InChIInChI=1S/C16H16ClNO3/c1-3-21-16(20)15-10(2)18-14(9-19)13(15)8-11-5-4-6-12(17)7-11/h4-7,9,18H,3,8H2,1-2H3
InChIKeyQDPYBCKZIWKMTO-UHFFFAOYSA-N
XLogP3.56
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 4-[(3-chlorophenyl)methyl]-5-formyl-2-methyl-1H-pyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-chlorophenyl)methyl]-5-formyl-2-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[(3-chlorophenyl)methyl]-5-formyl-2-methyl-1H-pyrrole-3-carboxylate (CID 2535176) is ethyl 4-[(3-chlorophenyl)methyl]-5-formyl-2-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[(3-chlorophenyl)methyl]-5-formyl-2-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[(3-chlorophenyl)methyl]-5-formyl-2-methyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C=O)c1Cc1cccc(Cl)c1.
What is the InChIKey of ethyl 4-[(3-chlorophenyl)methyl]-5-formyl-2-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is QDPYBCKZIWKMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3/c1-3-21-16(20)15-10(2)18-14(9-19)13(15)8-11-5-4-6-12(17)7-11/h4-7,9,18H,3,8H2,1-2H3.
What are the key properties of ethyl 4-[(3-chlorophenyl)methyl]-5-formyl-2-methyl-1H-pyrrole-3-carboxylate?
ethyl 4-[(3-chlorophenyl)methyl]-5-formyl-2-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 305.76 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-chlorophenyl)methyl]-5-formyl-2-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2535176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).