(3Z,4Z,6E,7E,8E)-3-butan-2-ylidene-7-[(6-chloro-4-methyl-3-pyridinyl)methylidene]-6-ethylidene-5-methylundeca-4,8-dien-2-one

C25H32ClNO — CID 171555927

About (3Z,4Z,6E,7E,8E)-3-butan-2-ylidene-7-[(6-chloro-4-methyl-3-pyridinyl)methylidene]-6-ethylidene-5-methylundeca-4,8-dien-2-one

(3Z,4Z,6E,7E,8E)-3-butan-2-ylidene-7-[(6-chloro-4-methyl-3-pyridinyl)methylidene]-6-ethylidene-5-methylundeca-4,8-dien-2-one (PubChem CID 171555927) has the molecular formula C25H32ClNO and a molecular weight of 397.99 g/mol. Its IUPAC name is (3Z,4Z,6E,7E,8E)-3-butan-2-ylidene-7-[(6-chloro-4-methyl-3-pyridinyl)methylidene]-6-ethylidene-5-methylundeca-4,8-dien-2-one.

Molecular Properties

• Compound Name: (3Z,4Z,6E,7E,8E)-3-butan-2-ylidene-7-[(6-chloro-4-methyl-3-pyridinyl)methylidene]-6-ethylidene-5-methylundeca-4,8-dien-2-one
• PubChem CID: 171555927
• Molecular Formula: C25H32ClNO
• Molecular Weight: 397.99 g/mol
• Exact Mass: 397.22
• IUPAC Name: (3Z,4Z,6E,7E,8E)-3-butan-2-ylidene-7-[(6-chloro-4-methyl-3-pyridinyl)methylidene]-6-ethylidene-5-methylundeca-4,8-dien-2-one
• SMILES: C/C=C(C(\C)=C\C(C(C)=O)=C(/C)CC)/C(/C=C/CC)=C/c1cnc(Cl)cc1C
• InChI: InChI=1S/C25H32ClNO/c1-8-11-12-21(15-22-16-27-25(26)14-18(22)5)23(10-3)19(6)13-24(20(7)28)17(4)9-2/h10-16H,8-9H2,1-7H3/b12-11+,19-13-,21-15+,23-10+,24-17-
• InChIKey: MUFMPXCETYUJLV-GKWHXLIDSA-N
• XLogP: 7.60
• TPSA: 29.96 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.99
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z,4Z,6E,7E,8E)-3-butan-2-ylidene-7-[(6-chloro-4-methyl-3-pyridinyl)methylidene]-6-ethylidene-5-methylundeca-4,8-dien-2-one?

The IUPAC name of (3Z,4Z,6E,7E,8E)-3-butan-2-ylidene-7-[(6-chloro-4-methyl-3-pyridinyl)methylidene]-6-ethylidene-5-methylundeca-4,8-dien-2-one (CID 171555927) is (3Z,4Z,6E,7E,8E)-3-butan-2-ylidene-7-[(6-chloro-4-methyl-3-pyridinyl)methylidene]-6-ethylidene-5-methylundeca-4,8-dien-2-one.

What is the SMILES notation for (3Z,4Z,6E,7E,8E)-3-butan-2-ylidene-7-[(6-chloro-4-methyl-3-pyridinyl)methylidene]-6-ethylidene-5-methylundeca-4,8-dien-2-one?

The canonical SMILES for (3Z,4Z,6E,7E,8E)-3-butan-2-ylidene-7-[(6-chloro-4-methyl-3-pyridinyl)methylidene]-6-ethylidene-5-methylundeca-4,8-dien-2-one is C/C=C(C(\C)=C\C(C(C)=O)=C(/C)CC)/C(/C=C/CC)=C/c1cnc(Cl)cc1C.

What is the InChIKey of (3Z,4Z,6E,7E,8E)-3-butan-2-ylidene-7-[(6-chloro-4-methyl-3-pyridinyl)methylidene]-6-ethylidene-5-methylundeca-4,8-dien-2-one?

The InChIKey is MUFMPXCETYUJLV-GKWHXLIDSA-N. The full InChI is InChI=1S/C25H32ClNO/c1-8-11-12-21(15-22-16-27-25(26)14-18(22)5)23(10-3)19(6)13-24(20(7)28)17(4)9-2/h10-16H,8-9H2,1-7H3/b12-11+,19-13-,21-15+,23-10+,24-17-.

What are the key properties of (3Z,4Z,6E,7E,8E)-3-butan-2-ylidene-7-[(6-chloro-4-methyl-3-pyridinyl)methylidene]-6-ethylidene-5-methylundeca-4,8-dien-2-one?

(3Z,4Z,6E,7E,8E)-3-butan-2-ylidene-7-[(6-chloro-4-methyl-3-pyridinyl)methylidene]-6-ethylidene-5-methylundeca-4,8-dien-2-one has a molecular weight of 397.99 g/mol, XLogP of 7.60, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z,4Z,6E,7E,8E)-3-butan-2-ylidene-7-[(6-chloro-4-methyl-3-pyridinyl)methylidene]-6-ethylidene-5-methylundeca-4,8-dien-2-one is sourced from PubChem (CID 171555927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).