4-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-3-hydroxycyclobut-2-en-1-one

About 4-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-3-hydroxycyclobut-2-en-1-one

4-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-3-hydroxycyclobut-2-en-1-one (PubChem CID 147355520) has the molecular formula C48H62N2O2 and a molecular weight of 699.04 g/mol. Its IUPAC name is 4-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

Compound Name	4-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-3-hydroxycyclobut-2-en-1-one
PubChem CID	147355520
Molecular Formula	C48H62N2O2
Molecular Weight	699.04 g/mol
Exact Mass	698.48
IUPAC Name	4-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-3-hydroxycyclobut-2-en-1-one
SMILES	CCCCC(CC)CN(c1ccc(C2=C(O)C(=C3C=CC(N(CC(CC)CCCC)c4ccc(C)cc4C)C=C3)C2=O)cc1)c1ccc(C)cc1C
InChI	InChI=1S/C48H62N2O2/c1-9-13-15-37(11-3)31-49(43-27-17-33(5)29-35(43)7)41-23-19-39(20-24-41)45-47(51)46(48(45)52)40-21-25-42(26-22-40)50(32-38(12-4)16-14-10-2)44-28-18-34(6)30-36(44)8/h17-30,37-38,41,51H,9-16,31-32H2,1-8H3/b45-39-
InChIKey	DGFNISYKOMQNEY-UCJQHMLASA-N
XLogP	12.64
TPSA	43.78 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	17
Heavy Atoms	52
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.04
LogP ≤ 5	12.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-3-hydroxycyclobut-2-en-1-one?

The IUPAC name of 4-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-3-hydroxycyclobut-2-en-1-one (CID 147355520) is 4-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-3-hydroxycyclobut-2-en-1-one.

What is the SMILES notation for 4-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-3-hydroxycyclobut-2-en-1-one?

The canonical SMILES for 4-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-3-hydroxycyclobut-2-en-1-one is CCCCC(CC)CN(c1ccc(C2=C(O)C(=C3C=CC(N(CC(CC)CCCC)c4ccc(C)cc4C)C=C3)C2=O)cc1)c1ccc(C)cc1C.

What is the InChIKey of 4-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-3-hydroxycyclobut-2-en-1-one?

The InChIKey is DGFNISYKOMQNEY-UCJQHMLASA-N. The full InChI is InChI=1S/C48H62N2O2/c1-9-13-15-37(11-3)31-49(43-27-17-33(5)29-35(43)7)41-23-19-39(20-24-41)45-47(51)46(48(45)52)40-21-25-42(26-22-40)50(32-38(12-4)16-14-10-2)44-28-18-34(6)30-36(44)8/h17-30,37-38,41,51H,9-16,31-32H2,1-8H3/b45-39-.

What are the key properties of 4-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-3-hydroxycyclobut-2-en-1-one?

4-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-3-hydroxycyclobut-2-en-1-one has a molecular weight of 699.04 g/mol, XLogP of 12.64, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]cyclohexa-2,5-dien-1-ylidene]-2-[4-[N-(2-ethylhexyl)-2,4-dimethylanilino]phenyl]-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 147355520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).