1-methoxy-4-[2-[4-[4-[(2E,4Z)-6-methylideneocta-2,4,7-trien-3-yl]sulfonylphenoxy]phenyl]propan-2-yl]benzene

About 1-methoxy-4-[2-[4-[4-[(2E,4Z)-6-methylideneocta-2,4,7-trien-3-yl]sulfonylphenoxy]phenyl]propan-2-yl]benzene

1-methoxy-4-[2-[4-[4-[(2E,4Z)-6-methylideneocta-2,4,7-trien-3-yl]sulfonylphenoxy]phenyl]propan-2-yl]benzene (PubChem CID 164525085) has the molecular formula C31H32O4S and a molecular weight of 500.66 g/mol. Its IUPAC name is 1-methoxy-4-[2-[4-[4-[(2E,4Z)-6-methylideneocta-2,4,7-trien-3-yl]sulfonylphenoxy]phenyl]propan-2-yl]benzene.

Molecular Properties

Compound Name	1-methoxy-4-[2-[4-[4-[(2E,4Z)-6-methylideneocta-2,4,7-trien-3-yl]sulfonylphenoxy]phenyl]propan-2-yl]benzene
PubChem CID	164525085
Molecular Formula	C31H32O4S
Molecular Weight	500.66 g/mol
Exact Mass	500.20
IUPAC Name	1-methoxy-4-[2-[4-[4-[(2E,4Z)-6-methylideneocta-2,4,7-trien-3-yl]sulfonylphenoxy]phenyl]propan-2-yl]benzene
SMILES	C=CC(=C)/C=C\C(=C/C)S(=O)(=O)c1ccc(Oc2ccc(C(C)(C)c3ccc(OC)cc3)cc2)cc1
InChI	InChI=1S/C31H32O4S/c1-7-23(3)9-20-29(8-2)36(32,33)30-21-18-28(19-22-30)35-27-16-12-25(13-17-27)31(4,5)24-10-14-26(34-6)15-11-24/h7-22H,1,3H2,2,4-6H3/b20-9-,29-8+
InChIKey	XOEMTELFJNSIMR-IUBAETCBSA-N
XLogP	7.79
TPSA	52.60 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	10
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.66
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[2-[4-[4-[(2E,4Z)-6-methylideneocta-2,4,7-trien-3-yl]sulfonylphenoxy]phenyl]propan-2-yl]benzene?

The IUPAC name of 1-methoxy-4-[2-[4-[4-[(2E,4Z)-6-methylideneocta-2,4,7-trien-3-yl]sulfonylphenoxy]phenyl]propan-2-yl]benzene (CID 164525085) is 1-methoxy-4-[2-[4-[4-[(2E,4Z)-6-methylideneocta-2,4,7-trien-3-yl]sulfonylphenoxy]phenyl]propan-2-yl]benzene.

What is the SMILES notation for 1-methoxy-4-[2-[4-[4-[(2E,4Z)-6-methylideneocta-2,4,7-trien-3-yl]sulfonylphenoxy]phenyl]propan-2-yl]benzene?

The canonical SMILES for 1-methoxy-4-[2-[4-[4-[(2E,4Z)-6-methylideneocta-2,4,7-trien-3-yl]sulfonylphenoxy]phenyl]propan-2-yl]benzene is C=CC(=C)/C=C\C(=C/C)S(=O)(=O)c1ccc(Oc2ccc(C(C)(C)c3ccc(OC)cc3)cc2)cc1.

What is the InChIKey of 1-methoxy-4-[2-[4-[4-[(2E,4Z)-6-methylideneocta-2,4,7-trien-3-yl]sulfonylphenoxy]phenyl]propan-2-yl]benzene?

The InChIKey is XOEMTELFJNSIMR-IUBAETCBSA-N. The full InChI is InChI=1S/C31H32O4S/c1-7-23(3)9-20-29(8-2)36(32,33)30-21-18-28(19-22-30)35-27-16-12-25(13-17-27)31(4,5)24-10-14-26(34-6)15-11-24/h7-22H,1,3H2,2,4-6H3/b20-9-,29-8+.

What are the key properties of 1-methoxy-4-[2-[4-[4-[(2E,4Z)-6-methylideneocta-2,4,7-trien-3-yl]sulfonylphenoxy]phenyl]propan-2-yl]benzene?

1-methoxy-4-[2-[4-[4-[(2E,4Z)-6-methylideneocta-2,4,7-trien-3-yl]sulfonylphenoxy]phenyl]propan-2-yl]benzene has a molecular weight of 500.66 g/mol, XLogP of 7.79, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methoxy-4-[2-[4-[4-[(2E,4Z)-6-methylideneocta-2,4,7-trien-3-yl]sulfonylphenoxy]phenyl]propan-2-yl]benzene is sourced from PubChem (CID 164525085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).