1-[1-[(E)-but-2-enyl]-4,5-dimethylpyrrol-2-yl]-3-phenylpropan-1-one

C19H23NO — CID 18785712

IUPAC1-[1-[(E)-but-2-enyl]-4,5-dimethylpyrrol-2-yl]-3-phenylpropan-1-one
SMILESC/C=C/Cn1c(C(=O)CCc2ccccc2)cc(C)c1C
InChIInChI=1S/C19H23NO/c1-4-5-13-20-16(3)15(2)14-18(20)19(21)12-11-17-9-7-6-8-10-17/h4-10,14H,11-13H2,1-3H3/b5-4+
InChIKeyASOXQJIUWYXDJN-SNAWJCMRSA-N
MW281.40 g/mol
LogP4.50
Rot. Bonds6

About 1-[1-[(E)-but-2-enyl]-4,5-dimethylpyrrol-2-yl]-3-phenylpropan-1-one

1-[1-[(E)-but-2-enyl]-4,5-dimethylpyrrol-2-yl]-3-phenylpropan-1-one (PubChem CID 18785712) has the molecular formula C19H23NO and a molecular weight of 281.40 g/mol. Its IUPAC name is 1-[1-[(E)-but-2-enyl]-4,5-dimethylpyrrol-2-yl]-3-phenylpropan-1-one.

Molecular Properties

Compound Name1-[1-[(E)-but-2-enyl]-4,5-dimethylpyrrol-2-yl]-3-phenylpropan-1-one
PubChem CID18785712
Molecular FormulaC19H23NO
Molecular Weight281.40 g/mol
Exact Mass281.18
IUPAC Name1-[1-[(E)-but-2-enyl]-4,5-dimethylpyrrol-2-yl]-3-phenylpropan-1-one
SMILESC/C=C/Cn1c(C(=O)CCc2ccccc2)cc(C)c1C
InChIInChI=1S/C19H23NO/c1-4-5-13-20-16(3)15(2)14-18(20)19(21)12-11-17-9-7-6-8-10-17/h4-10,14H,11-13H2,1-3H3/b5-4+
InChIKeyASOXQJIUWYXDJN-SNAWJCMRSA-N
XLogP4.50
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-2,6-dimethylphenyl)-3-phenylpropan-1-one
CID 146011150
1-(5-methylthiophen-3-yl)-3-phenylpropan-1-one
CID 58514679
1-(5-bromo-1-methylindol-2-yl)-3-phenylpropan-1-one
CID 155205410
1-(3-methylthiophen-2-yl)-3-phenylpropan-1-one
CID 59179659
1-(2,5-dimethylthiophen-3-yl)-3-phenylpropan-1-one
CID 43161377
4-phenylbutan-2-one;prop-1-ene
CID 166128425
ethyl 1-[(E)-but-2-enyl]-4-ethyl-5-methylpyrrole-2-carboxylate
CID 18785717
1-(5-methylfuran-2-yl)-3-phenylpropan-1-one
CID 71336730
N-[(E)-pent-3-enyl]-3-phenylpropanamide
CID 101244691
pent-3-enylbenzene
CID 519421
1-(3-ethyl-6-methylpyridazin-4-yl)-3-phenylpropan-1-one
CID 105080164
3-(3-methylphenyl)-1-phenylpropan-1-one
CID 24725661

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(E)-but-2-enyl]-4,5-dimethylpyrrol-2-yl]-3-phenylpropan-1-one?
The IUPAC name of 1-[1-[(E)-but-2-enyl]-4,5-dimethylpyrrol-2-yl]-3-phenylpropan-1-one (CID 18785712) is 1-[1-[(E)-but-2-enyl]-4,5-dimethylpyrrol-2-yl]-3-phenylpropan-1-one.
What is the SMILES notation for 1-[1-[(E)-but-2-enyl]-4,5-dimethylpyrrol-2-yl]-3-phenylpropan-1-one?
The canonical SMILES for 1-[1-[(E)-but-2-enyl]-4,5-dimethylpyrrol-2-yl]-3-phenylpropan-1-one is C/C=C/Cn1c(C(=O)CCc2ccccc2)cc(C)c1C.
What is the InChIKey of 1-[1-[(E)-but-2-enyl]-4,5-dimethylpyrrol-2-yl]-3-phenylpropan-1-one?
The InChIKey is ASOXQJIUWYXDJN-SNAWJCMRSA-N. The full InChI is InChI=1S/C19H23NO/c1-4-5-13-20-16(3)15(2)14-18(20)19(21)12-11-17-9-7-6-8-10-17/h4-10,14H,11-13H2,1-3H3/b5-4+.
What are the key properties of 1-[1-[(E)-but-2-enyl]-4,5-dimethylpyrrol-2-yl]-3-phenylpropan-1-one?
1-[1-[(E)-but-2-enyl]-4,5-dimethylpyrrol-2-yl]-3-phenylpropan-1-one has a molecular weight of 281.40 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(E)-but-2-enyl]-4,5-dimethylpyrrol-2-yl]-3-phenylpropan-1-one is sourced from PubChem (CID 18785712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).