9-imino-1-[3-(2-iminopropanoyl)phenyl]-4-methyl-8-methylideneundec-1-en-10-yn-3-one

C22H24N2O2 — CID 123953322

IUPAC9-imino-1-[3-(2-iminopropanoyl)phenyl]-4-methyl-8-methylideneundec-1-en-10-yn-3-one
SMILES[H]/N=C(\C#C)C(=C)CCCC(C)C(=O)C=Cc1cccc(C(=O)/C(C)=N/[H])c1
InChIInChI=1S/C22H24N2O2/c1-5-20(24)15(2)8-6-9-16(3)21(25)13-12-18-10-7-11-19(14-18)22(26)17(4)23/h1,7,10-14,16,23-24H,2,6,8-9H2,3-4H3/b13-12?,23-17+,24-20+
InChIKeyBKLXQYIPYKCPAU-RZRYZYQFSA-N
MW348.45 g/mol
LogP4.51
Rot. Bonds10

About 9-imino-1-[3-(2-iminopropanoyl)phenyl]-4-methyl-8-methylideneundec-1-en-10-yn-3-one

9-imino-1-[3-(2-iminopropanoyl)phenyl]-4-methyl-8-methylideneundec-1-en-10-yn-3-one (PubChem CID 123953322) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 9-imino-1-[3-(2-iminopropanoyl)phenyl]-4-methyl-8-methylideneundec-1-en-10-yn-3-one.

Molecular Properties

Compound Name9-imino-1-[3-(2-iminopropanoyl)phenyl]-4-methyl-8-methylideneundec-1-en-10-yn-3-one
PubChem CID123953322
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name9-imino-1-[3-(2-iminopropanoyl)phenyl]-4-methyl-8-methylideneundec-1-en-10-yn-3-one
SMILES[H]/N=C(\C#C)C(=C)CCCC(C)C(=O)C=Cc1cccc(C(=O)/C(C)=N/[H])c1
InChIInChI=1S/C22H24N2O2/c1-5-20(24)15(2)8-6-9-16(3)21(25)13-12-18-10-7-11-19(14-18)22(26)17(4)23/h1,7,10-14,16,23-24H,2,6,8-9H2,3-4H3/b13-12?,23-17+,24-20+
InChIKeyBKLXQYIPYKCPAU-RZRYZYQFSA-N
XLogP4.51
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-imino-1-[3-(2-iminopropanoyl)phenyl]-4-methyl-8-methylideneundec-1-en-10-yn-3-one?
The IUPAC name of 9-imino-1-[3-(2-iminopropanoyl)phenyl]-4-methyl-8-methylideneundec-1-en-10-yn-3-one (CID 123953322) is 9-imino-1-[3-(2-iminopropanoyl)phenyl]-4-methyl-8-methylideneundec-1-en-10-yn-3-one.
What is the SMILES notation for 9-imino-1-[3-(2-iminopropanoyl)phenyl]-4-methyl-8-methylideneundec-1-en-10-yn-3-one?
The canonical SMILES for 9-imino-1-[3-(2-iminopropanoyl)phenyl]-4-methyl-8-methylideneundec-1-en-10-yn-3-one is [H]/N=C(\C#C)C(=C)CCCC(C)C(=O)C=Cc1cccc(C(=O)/C(C)=N/[H])c1.
What is the InChIKey of 9-imino-1-[3-(2-iminopropanoyl)phenyl]-4-methyl-8-methylideneundec-1-en-10-yn-3-one?
The InChIKey is BKLXQYIPYKCPAU-RZRYZYQFSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-5-20(24)15(2)8-6-9-16(3)21(25)13-12-18-10-7-11-19(14-18)22(26)17(4)23/h1,7,10-14,16,23-24H,2,6,8-9H2,3-4H3/b13-12?,23-17+,24-20+.
What are the key properties of 9-imino-1-[3-(2-iminopropanoyl)phenyl]-4-methyl-8-methylideneundec-1-en-10-yn-3-one?
9-imino-1-[3-(2-iminopropanoyl)phenyl]-4-methyl-8-methylideneundec-1-en-10-yn-3-one has a molecular weight of 348.45 g/mol, XLogP of 4.51, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-imino-1-[3-(2-iminopropanoyl)phenyl]-4-methyl-8-methylideneundec-1-en-10-yn-3-one is sourced from PubChem (CID 123953322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).