2-[(E)-(5-chloro-3-decyl-1,3-benzoxazol-2-ylidene)methyl]-3-hydroxy-4-[(1-octylquinolin-1-ium-4-yl)methylidene]cyclobut-2-en-1-one

C40H50ClN2O3+ — CID 158378416

About 2-[(E)-(5-chloro-3-decyl-1,3-benzoxazol-2-ylidene)methyl]-3-hydroxy-4-[(1-octylquinolin-1-ium-4-yl)methylidene]cyclobut-2-en-1-one

2-[(E)-(5-chloro-3-decyl-1,3-benzoxazol-2-ylidene)methyl]-3-hydroxy-4-[(1-octylquinolin-1-ium-4-yl)methylidene]cyclobut-2-en-1-one (PubChem CID 158378416) has the molecular formula C40H50ClN2O3+ and a molecular weight of 642.30 g/mol. Its IUPAC name is 2-[(E)-(5-chloro-3-decyl-1,3-benzoxazol-2-ylidene)methyl]-3-hydroxy-4-[(1-octylquinolin-1-ium-4-yl)methylidene]cyclobut-2-en-1-one.

Molecular Properties

• Compound Name: 2-[(E)-(5-chloro-3-decyl-1,3-benzoxazol-2-ylidene)methyl]-3-hydroxy-4-[(1-octylquinolin-1-ium-4-yl)methylidene]cyclobut-2-en-1-one
• PubChem CID: 158378416
• Molecular Formula: C40H50ClN2O3+
• Molecular Weight: 642.30 g/mol
• Exact Mass: 641.35
• IUPAC Name: 2-[(E)-(5-chloro-3-decyl-1,3-benzoxazol-2-ylidene)methyl]-3-hydroxy-4-[(1-octylquinolin-1-ium-4-yl)methylidene]cyclobut-2-en-1-one
• SMILES: CCCCCCCCCCN1/C(=C\C2=C(O)C(=Cc3cc[n+](CCCCCCCC)c4ccccc34)C2=O)Oc2ccc(Cl)cc21
• InChI: InChI=1S/C40H49ClN2O3/c1-3-5-7-9-11-12-14-18-25-43-36-28-31(41)21-22-37(36)46-38(43)29-34-39(44)33(40(34)45)27-30-23-26-42(24-17-13-10-8-6-4-2)35-20-16-15-19-32(30)35/h15-16,19-23,26-29H,3-14,17-18,24-25H2,1-2H3/p+1
• InChIKey: ZNHCKYHMMQJWIJ-UHFFFAOYSA-O
• XLogP: 10.80
• TPSA: 53.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.30
LogP ≤ 5	10.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(5-chloro-3-decyl-1,3-benzoxazol-2-ylidene)methyl]-3-hydroxy-4-[(1-octylquinolin-1-ium-4-yl)methylidene]cyclobut-2-en-1-one?

The IUPAC name of 2-[(E)-(5-chloro-3-decyl-1,3-benzoxazol-2-ylidene)methyl]-3-hydroxy-4-[(1-octylquinolin-1-ium-4-yl)methylidene]cyclobut-2-en-1-one (CID 158378416) is 2-[(E)-(5-chloro-3-decyl-1,3-benzoxazol-2-ylidene)methyl]-3-hydroxy-4-[(1-octylquinolin-1-ium-4-yl)methylidene]cyclobut-2-en-1-one.

What is the SMILES notation for 2-[(E)-(5-chloro-3-decyl-1,3-benzoxazol-2-ylidene)methyl]-3-hydroxy-4-[(1-octylquinolin-1-ium-4-yl)methylidene]cyclobut-2-en-1-one?

The canonical SMILES for 2-[(E)-(5-chloro-3-decyl-1,3-benzoxazol-2-ylidene)methyl]-3-hydroxy-4-[(1-octylquinolin-1-ium-4-yl)methylidene]cyclobut-2-en-1-one is CCCCCCCCCCN1/C(=C\C2=C(O)C(=Cc3cc[n+](CCCCCCCC)c4ccccc34)C2=O)Oc2ccc(Cl)cc21.

What is the InChIKey of 2-[(E)-(5-chloro-3-decyl-1,3-benzoxazol-2-ylidene)methyl]-3-hydroxy-4-[(1-octylquinolin-1-ium-4-yl)methylidene]cyclobut-2-en-1-one?

The InChIKey is ZNHCKYHMMQJWIJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C40H49ClN2O3/c1-3-5-7-9-11-12-14-18-25-43-36-28-31(41)21-22-37(36)46-38(43)29-34-39(44)33(40(34)45)27-30-23-26-42(24-17-13-10-8-6-4-2)35-20-16-15-19-32(30)35/h15-16,19-23,26-29H,3-14,17-18,24-25H2,1-2H3/p+1.

What are the key properties of 2-[(E)-(5-chloro-3-decyl-1,3-benzoxazol-2-ylidene)methyl]-3-hydroxy-4-[(1-octylquinolin-1-ium-4-yl)methylidene]cyclobut-2-en-1-one?

2-[(E)-(5-chloro-3-decyl-1,3-benzoxazol-2-ylidene)methyl]-3-hydroxy-4-[(1-octylquinolin-1-ium-4-yl)methylidene]cyclobut-2-en-1-one has a molecular weight of 642.30 g/mol, XLogP of 10.80, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-(5-chloro-3-decyl-1,3-benzoxazol-2-ylidene)methyl]-3-hydroxy-4-[(1-octylquinolin-1-ium-4-yl)methylidene]cyclobut-2-en-1-one is sourced from PubChem (CID 158378416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).