3-(4-tert-butylphenyl)-1-pyrrol-1-ylprop-2-en-1-one

C17H19NO — CID 86023538

IUPAC3-(4-tert-butylphenyl)-1-pyrrol-1-ylprop-2-en-1-one
SMILESCC(C)(C)c1ccc(C=CC(=O)n2cccc2)cc1
InChIInChI=1S/C17H19NO/c1-17(2,3)15-9-6-14(7-10-15)8-11-16(19)18-12-4-5-13-18/h4-13H,1-3H3
InChIKeyGEFAXCWDNAIOOJ-UHFFFAOYSA-N
MW253.34 g/mol
LogP4.14
Rot. Bonds2

About 3-(4-tert-butylphenyl)-1-pyrrol-1-ylprop-2-en-1-one

3-(4-tert-butylphenyl)-1-pyrrol-1-ylprop-2-en-1-one (PubChem CID 86023538) has the molecular formula C17H19NO and a molecular weight of 253.34 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-1-pyrrol-1-ylprop-2-en-1-one.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-1-pyrrol-1-ylprop-2-en-1-one
PubChem CID86023538
Molecular FormulaC17H19NO
Molecular Weight253.34 g/mol
Exact Mass253.15
IUPAC Name3-(4-tert-butylphenyl)-1-pyrrol-1-ylprop-2-en-1-one
SMILESCC(C)(C)c1ccc(C=CC(=O)n2cccc2)cc1
InChIInChI=1S/C17H19NO/c1-17(2,3)15-9-6-14(7-10-15)8-11-16(19)18-12-4-5-13-18/h4-13H,1-3H3
InChIKeyGEFAXCWDNAIOOJ-UHFFFAOYSA-N
XLogP4.14
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-tert-butylphenyl)-1-[4-[3-(4-tert-butylphenyl)prop-2-enoyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 4517918
(E)-3-(4-tert-butylphenyl)prop-2-enamide
CID 47130646
3-(4-tert-butylphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 1320699
(E)-1-(4-tert-butylphenyl)-3-phenylprop-2-en-1-one
CID 6156309
(E)-3-(4-tert-butylphenyl)-1-(4-methyl-1,4-diazepan-1-yl)prop-2-en-1-one
CID 17164887
4-(4-tert-butylphenyl)-1-chlorobut-3-en-2-one
CID 77040337
(E)-3-(4-tert-butylphenyl)-1-[6-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-2-pyridinyl]prop-2-en-1-one
CID 14931566
1,4-bis[(Z)-2-(4-tert-butylphenyl)ethenyl]benzene
CID 102332044
1-[(Z)-3-(4-tert-butylphenyl)prop-2-enoyl]piperidine-4-carboxamide
CID 2176419
3-(4-tert-butylphenyl)-1-(2-chlorophenyl)prop-2-en-1-one
CID 131632724
4-[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]-1,3-dihydroquinoxalin-2-one
CID 52561683
(E)-3-[4-(1,1-difluoroethyl)phenyl]prop-2-enoic acid
CID 116991834

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-1-pyrrol-1-ylprop-2-en-1-one?
The IUPAC name of 3-(4-tert-butylphenyl)-1-pyrrol-1-ylprop-2-en-1-one (CID 86023538) is 3-(4-tert-butylphenyl)-1-pyrrol-1-ylprop-2-en-1-one.
What is the SMILES notation for 3-(4-tert-butylphenyl)-1-pyrrol-1-ylprop-2-en-1-one?
The canonical SMILES for 3-(4-tert-butylphenyl)-1-pyrrol-1-ylprop-2-en-1-one is CC(C)(C)c1ccc(C=CC(=O)n2cccc2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-1-pyrrol-1-ylprop-2-en-1-one?
The InChIKey is GEFAXCWDNAIOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO/c1-17(2,3)15-9-6-14(7-10-15)8-11-16(19)18-12-4-5-13-18/h4-13H,1-3H3.
What are the key properties of 3-(4-tert-butylphenyl)-1-pyrrol-1-ylprop-2-en-1-one?
3-(4-tert-butylphenyl)-1-pyrrol-1-ylprop-2-en-1-one has a molecular weight of 253.34 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-1-pyrrol-1-ylprop-2-en-1-one is sourced from PubChem (CID 86023538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).