butyl 4-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate

C18H21NO3 — CID 2280392

IUPACbutyl 4-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate
SMILESCCCCOC(=O)c1ccc(-n2c(C)cc(C=O)c2C)cc1
InChIInChI=1S/C18H21NO3/c1-4-5-10-22-18(21)15-6-8-17(9-7-15)19-13(2)11-16(12-20)14(19)3/h6-9,11-12H,4-5,10H2,1-3H3
InChIKeySITCKXPTYJEMPV-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.86
Rot. Bonds6

About butyl 4-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate

butyl 4-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate (PubChem CID 2280392) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is butyl 4-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate.

Molecular Properties

Compound Namebutyl 4-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate
PubChem CID2280392
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Namebutyl 4-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate
SMILESCCCCOC(=O)c1ccc(-n2c(C)cc(C=O)c2C)cc1
InChIInChI=1S/C18H21NO3/c1-4-5-10-22-18(21)15-6-8-17(9-7-15)19-13(2)11-16(12-20)14(19)3/h6-9,11-12H,4-5,10H2,1-3H3
InChIKeySITCKXPTYJEMPV-UHFFFAOYSA-N
XLogP3.86
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.86
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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 4-[3-[(Z)-(3-butyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126137289
butyl 4-[2,5-dimethyl-3-[(Z)-[3-(2-methylpropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzoate
CID 126131558
butyl 4-[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126138045
butyl 4-[3-[(Z)-[[(2R)-2-cyano-2-phenylacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126203741
4-(3-formyl-2,5-dimethylpyrrol-1-yl)-N,N-dimethylbenzamide
CID 22163927
ethyl 4-[3-(2,2-dicyanoethenyl)-2,5-dimethylpyrrol-1-yl]benzoate
CID 775554
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
ethyl 4-[3-[(1,2-dimethyl-3,5-dioxopyrazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 166973035
2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carbaldehyde;methanamine
CID 145362966
(E)-(diaminomethylideneamino)-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]azanium
CID 135754970
butyl 4-[3-[(Z)-[2-(3-chloro-2-methylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 137064862
ethyl 3-[[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzoate
CID 1109672

Frequently Asked Questions

What is the IUPAC name of butyl 4-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate?
The IUPAC name of butyl 4-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate (CID 2280392) is butyl 4-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate.
What is the SMILES notation for butyl 4-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate?
The canonical SMILES for butyl 4-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate is CCCCOC(=O)c1ccc(-n2c(C)cc(C=O)c2C)cc1.
What is the InChIKey of butyl 4-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate?
The InChIKey is SITCKXPTYJEMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3/c1-4-5-10-22-18(21)15-6-8-17(9-7-15)19-13(2)11-16(12-20)14(19)3/h6-9,11-12H,4-5,10H2,1-3H3.
What are the key properties of butyl 4-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate?
butyl 4-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate has a molecular weight of 299.37 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(3-formyl-2,5-dimethylpyrrol-1-yl)benzoate is sourced from PubChem (CID 2280392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).