1-[4-(4-propan-2-ylphenyl)-2,3-dihydropyrrol-1-yl]prop-2-en-1-one

C16H19NO — CID 178084074

IUPAC1-[4-(4-propan-2-ylphenyl)-2,3-dihydropyrrol-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C=C(c2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C16H19NO/c1-4-16(18)17-10-9-15(11-17)14-7-5-13(6-8-14)12(2)3/h4-8,11-12H,1,9-10H2,2-3H3
InChIKeyFRDHRIINPVSLJA-UHFFFAOYSA-N
MW241.33 g/mol
LogP3.57
Rot. Bonds3

About 1-[4-(4-propan-2-ylphenyl)-2,3-dihydropyrrol-1-yl]prop-2-en-1-one

1-[4-(4-propan-2-ylphenyl)-2,3-dihydropyrrol-1-yl]prop-2-en-1-one (PubChem CID 178084074) has the molecular formula C16H19NO and a molecular weight of 241.33 g/mol. Its IUPAC name is 1-[4-(4-propan-2-ylphenyl)-2,3-dihydropyrrol-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(4-propan-2-ylphenyl)-2,3-dihydropyrrol-1-yl]prop-2-en-1-one
PubChem CID178084074
Molecular FormulaC16H19NO
Molecular Weight241.33 g/mol
Exact Mass241.15
IUPAC Name1-[4-(4-propan-2-ylphenyl)-2,3-dihydropyrrol-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C=C(c2ccc(C(C)C)cc2)CC1
InChIInChI=1S/C16H19NO/c1-4-16(18)17-10-9-15(11-17)14-7-5-13(6-8-14)12(2)3/h4-8,11-12H,1,9-10H2,2-3H3
InChIKeyFRDHRIINPVSLJA-UHFFFAOYSA-N
XLogP3.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-propan-2-ylbenzene;prop-2-enoic acid
CID 159804080
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CID 130207875
1-[(2R)-2-methyl-4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 154591531
bis[4-(4-propan-2-ylphenyl)phenyl]methanone
CID 175028930
1-(4-propan-2-ylphenyl)prop-2-enyl acetate
CID 169084542
2-[5-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanol
CID 59410243
N-(4-propan-2-ylphenyl)-6-prop-2-enoyl-1,4,5,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxamide
CID 172895624
(4-methylpiperazin-1-yl)-[4-(4-propan-2-ylphenyl)phenyl]methanone
CID 59232586
(2S)-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[4-(1-prop-2-enoyl-3,6-dihydro-2H-pyridin-5-yl)phenyl]propanamide
CID 139558785
butan-2-one;1-methyl-4-propan-2-ylbenzene
CID 163264285
(E)-4-methyl-1-morpholin-4-yl-3-(4-propan-2-ylphenyl)pent-2-en-1-one
CID 110407781
2-(4-propan-2-ylphenyl)propanoyl chloride
CID 14553074

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-propan-2-ylphenyl)-2,3-dihydropyrrol-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-(4-propan-2-ylphenyl)-2,3-dihydropyrrol-1-yl]prop-2-en-1-one (CID 178084074) is 1-[4-(4-propan-2-ylphenyl)-2,3-dihydropyrrol-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-(4-propan-2-ylphenyl)-2,3-dihydropyrrol-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-(4-propan-2-ylphenyl)-2,3-dihydropyrrol-1-yl]prop-2-en-1-one is C=CC(=O)N1C=C(c2ccc(C(C)C)cc2)CC1.
What is the InChIKey of 1-[4-(4-propan-2-ylphenyl)-2,3-dihydropyrrol-1-yl]prop-2-en-1-one?
The InChIKey is FRDHRIINPVSLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO/c1-4-16(18)17-10-9-15(11-17)14-7-5-13(6-8-14)12(2)3/h4-8,11-12H,1,9-10H2,2-3H3.
What are the key properties of 1-[4-(4-propan-2-ylphenyl)-2,3-dihydropyrrol-1-yl]prop-2-en-1-one?
1-[4-(4-propan-2-ylphenyl)-2,3-dihydropyrrol-1-yl]prop-2-en-1-one has a molecular weight of 241.33 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-propan-2-ylphenyl)-2,3-dihydropyrrol-1-yl]prop-2-en-1-one is sourced from PubChem (CID 178084074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).