bis[1-(5-methylhexa-1,2-dien-3-yl)pyrrol-2-yl]methanone

C23H28N2O — CID 175247797

IUPACbis[1-(5-methylhexa-1,2-dien-3-yl)pyrrol-2-yl]methanone
SMILESC=C=C(CC(C)C)n1cccc1C(=O)c1cccn1C(=C=C)CC(C)C
InChIInChI=1S/C23H28N2O/c1-7-19(15-17(3)4)24-13-9-11-21(24)23(26)22-12-10-14-25(22)20(8-2)16-18(5)6/h9-14,17-18H,1-2,15-16H2,3-6H3
InChIKeyYUKJWSBVDARLPE-UHFFFAOYSA-N
MW348.49 g/mol
LogP5.86
Rot. Bonds8

About bis[1-(5-methylhexa-1,2-dien-3-yl)pyrrol-2-yl]methanone

bis[1-(5-methylhexa-1,2-dien-3-yl)pyrrol-2-yl]methanone (PubChem CID 175247797) has the molecular formula C23H28N2O and a molecular weight of 348.49 g/mol. Its IUPAC name is bis[1-(5-methylhexa-1,2-dien-3-yl)pyrrol-2-yl]methanone.

Molecular Properties

Compound Namebis[1-(5-methylhexa-1,2-dien-3-yl)pyrrol-2-yl]methanone
PubChem CID175247797
Molecular FormulaC23H28N2O
Molecular Weight348.49 g/mol
Exact Mass348.22
IUPAC Namebis[1-(5-methylhexa-1,2-dien-3-yl)pyrrol-2-yl]methanone
SMILESC=C=C(CC(C)C)n1cccc1C(=O)c1cccn1C(=C=C)CC(C)C
InChIInChI=1S/C23H28N2O/c1-7-19(15-17(3)4)24-13-9-11-21(24)23(26)22-12-10-14-25(22)20(8-2)16-18(5)6/h9-14,17-18H,1-2,15-16H2,3-6H3
InChIKeyYUKJWSBVDARLPE-UHFFFAOYSA-N
XLogP5.86
TPSA26.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.49
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Acetyl-1-methylpyrrole
CID 61240
1-Ethyl-2-acetyl pyrrole
CID 61988
1-(3-Methylbutyl)-1H-pyrrole-2-carbaldehyde
CID 20560333
2,6-bis((1-methyl-1H-pyrrol-2-yl)methylene)cyclohexan-1-one
CID 6157225
4-Phenyl-1-{(S)-2-[(S)-2-(pyridine-2-carbonyl)-pyrrolidine-1-carbonyl]-pyrrolidin-1-yl}-butan-1-one
CID 10251515
N-Benzyl-N,1-dimethylpyrrole-2-carboxamide
CID 11064199
3H-1,2-dihydro-1-pyrrolizinone
CID 97347
3-(1-Methyl-1H-pyrrol-2-yl)-3-oxopropanenitrile
CID 2777170
5,6,7,8-Tetrahydroindolizin-8-one
CID 11182632
3-Methyl-1-(pyridin-2-yl)butan-1-one
CID 247475
(2E,6E)-4-Tert-butyl-2,6-bis[(1-methyl-1H-pyrrol-2-YL)methylidene]cyclohexan-1-one
CID 9551497
((3S,4R)-1-Methyl-4-phenyl-pyrrolidin-3-yl)-pyridin-2-yl-methanone
CID 10264921

Frequently Asked Questions

What is the IUPAC name of bis[1-(5-methylhexa-1,2-dien-3-yl)pyrrol-2-yl]methanone?
The IUPAC name of bis[1-(5-methylhexa-1,2-dien-3-yl)pyrrol-2-yl]methanone (CID 175247797) is bis[1-(5-methylhexa-1,2-dien-3-yl)pyrrol-2-yl]methanone.
What is the SMILES notation for bis[1-(5-methylhexa-1,2-dien-3-yl)pyrrol-2-yl]methanone?
The canonical SMILES for bis[1-(5-methylhexa-1,2-dien-3-yl)pyrrol-2-yl]methanone is C=C=C(CC(C)C)n1cccc1C(=O)c1cccn1C(=C=C)CC(C)C.
What is the InChIKey of bis[1-(5-methylhexa-1,2-dien-3-yl)pyrrol-2-yl]methanone?
The InChIKey is YUKJWSBVDARLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O/c1-7-19(15-17(3)4)24-13-9-11-21(24)23(26)22-12-10-14-25(22)20(8-2)16-18(5)6/h9-14,17-18H,1-2,15-16H2,3-6H3.
What are the key properties of bis[1-(5-methylhexa-1,2-dien-3-yl)pyrrol-2-yl]methanone?
bis[1-(5-methylhexa-1,2-dien-3-yl)pyrrol-2-yl]methanone has a molecular weight of 348.49 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-(5-methylhexa-1,2-dien-3-yl)pyrrol-2-yl]methanone is sourced from PubChem (CID 175247797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).