1,4-bis(3-chlorophenyl)-1,4-bis[4-[2-(dipropylamino)ethoxy]phenyl]but-2-yne-1,4-diol

C44H54Cl2N2O4 — CID 44530999

IUPAC1,4-bis(3-chlorophenyl)-1,4-bis[4-[2-(dipropylamino)ethoxy]phenyl]but-2-yne-1,4-diol
SMILESCCCN(CCC)CCOc1ccc(C(O)(C#CC(O)(c2ccc(OCCN(CCC)CCC)cc2)c2cccc(Cl)c2)c2cccc(Cl)c2)cc1
InChIInChI=1S/C44H54Cl2N2O4/c1-5-25-47(26-6-2)29-31-51-41-19-15-35(16-20-41)43(49,37-11-9-13-39(45)33-37)23-24-44(50,38-12-10-14-40(46)34-38)36-17-21-42(22-18-36)52-32-30-48(27-7-3)28-8-4/h9-22,33-34,49-50H,5-8,25-32H2,1-4H3
InChIKeyRUBPQZUPPJWYJF-UHFFFAOYSA-N
MW745.83 g/mol
LogP9.17
Rot. Bonds20

About 1,4-bis(3-chlorophenyl)-1,4-bis[4-[2-(dipropylamino)ethoxy]phenyl]but-2-yne-1,4-diol

1,4-bis(3-chlorophenyl)-1,4-bis[4-[2-(dipropylamino)ethoxy]phenyl]but-2-yne-1,4-diol (PubChem CID 44530999) has the molecular formula C44H54Cl2N2O4 and a molecular weight of 745.83 g/mol. Its IUPAC name is 1,4-bis(3-chlorophenyl)-1,4-bis[4-[2-(dipropylamino)ethoxy]phenyl]but-2-yne-1,4-diol.

Molecular Properties

Compound Name1,4-bis(3-chlorophenyl)-1,4-bis[4-[2-(dipropylamino)ethoxy]phenyl]but-2-yne-1,4-diol
PubChem CID44530999
Molecular FormulaC44H54Cl2N2O4
Molecular Weight745.83 g/mol
Exact Mass744.35
IUPAC Name1,4-bis(3-chlorophenyl)-1,4-bis[4-[2-(dipropylamino)ethoxy]phenyl]but-2-yne-1,4-diol
SMILESCCCN(CCC)CCOc1ccc(C(O)(C#CC(O)(c2ccc(OCCN(CCC)CCC)cc2)c2cccc(Cl)c2)c2cccc(Cl)c2)cc1
InChIInChI=1S/C44H54Cl2N2O4/c1-5-25-47(26-6-2)29-31-51-41-19-15-35(16-20-41)43(49,37-11-9-13-39(45)33-37)23-24-44(50,38-12-10-14-40(46)34-38)36-17-21-42(22-18-36)52-32-30-48(27-7-3)28-8-4/h9-22,33-34,49-50H,5-8,25-32H2,1-4H3
InChIKeyRUBPQZUPPJWYJF-UHFFFAOYSA-N
XLogP9.17
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.83
LogP ≤ 59.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(3-chlorophenyl)-1,4-bis[4-[2-(dipropylamino)ethoxy]phenyl]but-2-yne-1,4-diol?
The IUPAC name of 1,4-bis(3-chlorophenyl)-1,4-bis[4-[2-(dipropylamino)ethoxy]phenyl]but-2-yne-1,4-diol (CID 44530999) is 1,4-bis(3-chlorophenyl)-1,4-bis[4-[2-(dipropylamino)ethoxy]phenyl]but-2-yne-1,4-diol.
What is the SMILES notation for 1,4-bis(3-chlorophenyl)-1,4-bis[4-[2-(dipropylamino)ethoxy]phenyl]but-2-yne-1,4-diol?
The canonical SMILES for 1,4-bis(3-chlorophenyl)-1,4-bis[4-[2-(dipropylamino)ethoxy]phenyl]but-2-yne-1,4-diol is CCCN(CCC)CCOc1ccc(C(O)(C#CC(O)(c2ccc(OCCN(CCC)CCC)cc2)c2cccc(Cl)c2)c2cccc(Cl)c2)cc1.
What is the InChIKey of 1,4-bis(3-chlorophenyl)-1,4-bis[4-[2-(dipropylamino)ethoxy]phenyl]but-2-yne-1,4-diol?
The InChIKey is RUBPQZUPPJWYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54Cl2N2O4/c1-5-25-47(26-6-2)29-31-51-41-19-15-35(16-20-41)43(49,37-11-9-13-39(45)33-37)23-24-44(50,38-12-10-14-40(46)34-38)36-17-21-42(22-18-36)52-32-30-48(27-7-3)28-8-4/h9-22,33-34,49-50H,5-8,25-32H2,1-4H3.
What are the key properties of 1,4-bis(3-chlorophenyl)-1,4-bis[4-[2-(dipropylamino)ethoxy]phenyl]but-2-yne-1,4-diol?
1,4-bis(3-chlorophenyl)-1,4-bis[4-[2-(dipropylamino)ethoxy]phenyl]but-2-yne-1,4-diol has a molecular weight of 745.83 g/mol, XLogP of 9.17, 20 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(3-chlorophenyl)-1,4-bis[4-[2-(dipropylamino)ethoxy]phenyl]but-2-yne-1,4-diol is sourced from PubChem (CID 44530999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).