ethyl 4-formyl-2,5-dimethyl-1-phenylpyrrole-3-carboxylate

C16H17NO3 — CID 2798484

IUPACethyl 4-formyl-2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C=O)c(C)n(-c2ccccc2)c1C
InChIInChI=1S/C16H17NO3/c1-4-20-16(19)15-12(3)17(11(2)14(15)10-18)13-8-6-5-7-9-13/h5-10H,4H2,1-3H3
InChIKeyBGDYIZGTPVRWAM-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.08
Rot. Bonds4

About ethyl 4-formyl-2,5-dimethyl-1-phenylpyrrole-3-carboxylate

ethyl 4-formyl-2,5-dimethyl-1-phenylpyrrole-3-carboxylate (PubChem CID 2798484) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is ethyl 4-formyl-2,5-dimethyl-1-phenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-formyl-2,5-dimethyl-1-phenylpyrrole-3-carboxylate
PubChem CID2798484
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Nameethyl 4-formyl-2,5-dimethyl-1-phenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C=O)c(C)n(-c2ccccc2)c1C
InChIInChI=1S/C16H17NO3/c1-4-20-16(19)15-12(3)17(11(2)14(15)10-18)13-8-6-5-7-9-13/h5-10H,4H2,1-3H3
InChIKeyBGDYIZGTPVRWAM-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': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2,5-dimethyl-1-phenyl-1H-pyrrole-3-carboxylate
CID 2742171
2,5-dimethyl-1-phenyl-1H-pyrrole-3-carboxylic acid
CID 292955
3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoic acid
CID 801678
Dimethyl 5-(3-formyl-2,5-dimethyl-pyrrol-1-YL)benzene-1,3-dicarboxylate
CID 2064128
(2-Amino-2-oxoethyl) 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2386871
ethyl 1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 2741222
methyl 3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)-2-methylbenzoate
CID 818779
ethyl 3-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzoate
CID 882404
3-(3-Formyl-2,5-dimethyl-1-pyrrolyl)-4-methylbenzoic acid methyl ester
CID 882513
2-benzyl-8-ethoxy-1,3-dimethylcyclohepta[c]pyrrol-4(2H)-one
CID 3145884
4-[3-(ethoxycarbonyl)-2-methyl-5-phenyl-1H-pyrrol-1-yl]butanoic acid
CID 3245731
ethyl 1-benzyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 661090

Frequently Asked Questions

What is the IUPAC name of ethyl 4-formyl-2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 4-formyl-2,5-dimethyl-1-phenylpyrrole-3-carboxylate (CID 2798484) is ethyl 4-formyl-2,5-dimethyl-1-phenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-formyl-2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-formyl-2,5-dimethyl-1-phenylpyrrole-3-carboxylate is CCOC(=O)c1c(C=O)c(C)n(-c2ccccc2)c1C.
What is the InChIKey of ethyl 4-formyl-2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
The InChIKey is BGDYIZGTPVRWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-4-20-16(19)15-12(3)17(11(2)14(15)10-18)13-8-6-5-7-9-13/h5-10H,4H2,1-3H3.
What are the key properties of ethyl 4-formyl-2,5-dimethyl-1-phenylpyrrole-3-carboxylate?
ethyl 4-formyl-2,5-dimethyl-1-phenylpyrrole-3-carboxylate 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 4-formyl-2,5-dimethyl-1-phenylpyrrole-3-carboxylate is sourced from PubChem (CID 2798484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).