2-[4-[(E)-2-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]but-1-enyl]phenoxy]-N,N-dimethylethanamine

C31H36BrNO3 — CID 15094498

IUPAC2-[4-[(E)-2-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]but-1-enyl]phenoxy]-N,N-dimethylethanamine
SMILESCC/C(=C(/c1ccc(OCCN(C)C)cc1)c1ccc(OC2CCCCO2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C31H36BrNO3/c1-4-29(23-8-14-26(32)15-9-23)31(24-10-16-27(17-11-24)34-22-20-33(2)3)25-12-18-28(19-13-25)36-30-7-5-6-21-35-30/h8-19,30H,4-7,20-22H2,1-3H3/b31-29+
InChIKeyKISPSUVPBYYYBR-OWWNRXNESA-N
MW550.54 g/mol
LogP7.66
Rot. Bonds10

About 2-[4-[(E)-2-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]but-1-enyl]phenoxy]-N,N-dimethylethanamine

2-[4-[(E)-2-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]but-1-enyl]phenoxy]-N,N-dimethylethanamine (PubChem CID 15094498) has the molecular formula C31H36BrNO3 and a molecular weight of 550.54 g/mol. Its IUPAC name is 2-[4-[(E)-2-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]but-1-enyl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[(E)-2-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]but-1-enyl]phenoxy]-N,N-dimethylethanamine
PubChem CID15094498
Molecular FormulaC31H36BrNO3
Molecular Weight550.54 g/mol
Exact Mass549.19
IUPAC Name2-[4-[(E)-2-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]but-1-enyl]phenoxy]-N,N-dimethylethanamine
SMILESCC/C(=C(/c1ccc(OCCN(C)C)cc1)c1ccc(OC2CCCCO2)cc1)c1ccc(Br)cc1
InChIInChI=1S/C31H36BrNO3/c1-4-29(23-8-14-26(32)15-9-23)31(24-10-16-27(17-11-24)34-22-20-33(2)3)25-12-18-28(19-13-25)36-30-7-5-6-21-35-30/h8-19,30H,4-7,20-22H2,1-3H3/b31-29+
InChIKeyKISPSUVPBYYYBR-OWWNRXNESA-N
XLogP7.66
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.54
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]but-1-enyl]phenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[(E)-2-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]but-1-enyl]phenoxy]-N,N-dimethylethanamine (CID 15094498) is 2-[4-[(E)-2-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]but-1-enyl]phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[(E)-2-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]but-1-enyl]phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[(E)-2-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]but-1-enyl]phenoxy]-N,N-dimethylethanamine is CC/C(=C(/c1ccc(OCCN(C)C)cc1)c1ccc(OC2CCCCO2)cc1)c1ccc(Br)cc1.
What is the InChIKey of 2-[4-[(E)-2-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]but-1-enyl]phenoxy]-N,N-dimethylethanamine?
The InChIKey is KISPSUVPBYYYBR-OWWNRXNESA-N. The full InChI is InChI=1S/C31H36BrNO3/c1-4-29(23-8-14-26(32)15-9-23)31(24-10-16-27(17-11-24)34-22-20-33(2)3)25-12-18-28(19-13-25)36-30-7-5-6-21-35-30/h8-19,30H,4-7,20-22H2,1-3H3/b31-29+.
What are the key properties of 2-[4-[(E)-2-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]but-1-enyl]phenoxy]-N,N-dimethylethanamine?
2-[4-[(E)-2-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]but-1-enyl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 550.54 g/mol, XLogP of 7.66, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-2-(4-bromophenyl)-1-[4-(oxan-2-yloxy)phenyl]but-1-enyl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 15094498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).