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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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).