1,4-bis[4-[2-(diethylamino)ethoxy]phenyl]-1,4-bis(4-methylphenyl)but-2-yne-1,4-diol

C42H52N2O4 — CID 44530997

IUPAC1,4-bis[4-[2-(diethylamino)ethoxy]phenyl]-1,4-bis(4-methylphenyl)but-2-yne-1,4-diol
SMILESCCN(CC)CCOc1ccc(C(O)(C#CC(O)(c2ccc(C)cc2)c2ccc(OCCN(CC)CC)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C42H52N2O4/c1-7-43(8-2)29-31-47-39-23-19-37(20-24-39)41(45,35-15-11-33(5)12-16-35)27-28-42(46,36-17-13-34(6)14-18-36)38-21-25-40(26-22-38)48-32-30-44(9-3)10-4/h11-26,45-46H,7-10,29-32H2,1-6H3
InChIKeyYTWFKYRWNBZZAU-UHFFFAOYSA-N
MW648.89 g/mol
LogP6.92
Rot. Bonds16

About 1,4-bis[4-[2-(diethylamino)ethoxy]phenyl]-1,4-bis(4-methylphenyl)but-2-yne-1,4-diol

1,4-bis[4-[2-(diethylamino)ethoxy]phenyl]-1,4-bis(4-methylphenyl)but-2-yne-1,4-diol (PubChem CID 44530997) has the molecular formula C42H52N2O4 and a molecular weight of 648.89 g/mol. Its IUPAC name is 1,4-bis[4-[2-(diethylamino)ethoxy]phenyl]-1,4-bis(4-methylphenyl)but-2-yne-1,4-diol.

Molecular Properties

Compound Name1,4-bis[4-[2-(diethylamino)ethoxy]phenyl]-1,4-bis(4-methylphenyl)but-2-yne-1,4-diol
PubChem CID44530997
Molecular FormulaC42H52N2O4
Molecular Weight648.89 g/mol
Exact Mass648.39
IUPAC Name1,4-bis[4-[2-(diethylamino)ethoxy]phenyl]-1,4-bis(4-methylphenyl)but-2-yne-1,4-diol
SMILESCCN(CC)CCOc1ccc(C(O)(C#CC(O)(c2ccc(C)cc2)c2ccc(OCCN(CC)CC)cc2)c2ccc(C)cc2)cc1
InChIInChI=1S/C42H52N2O4/c1-7-43(8-2)29-31-47-39-23-19-37(20-24-39)41(45,35-15-11-33(5)12-16-35)27-28-42(46,36-17-13-34(6)14-18-36)38-21-25-40(26-22-38)48-32-30-44(9-3)10-4/h11-26,45-46H,7-10,29-32H2,1-6H3
InChIKeyYTWFKYRWNBZZAU-UHFFFAOYSA-N
XLogP6.92
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.89
LogP ≤ 56.92
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[4-[2-(diethylamino)ethoxy]phenyl]-1,4-bis(4-methylphenyl)but-2-yne-1,4-diol?
The IUPAC name of 1,4-bis[4-[2-(diethylamino)ethoxy]phenyl]-1,4-bis(4-methylphenyl)but-2-yne-1,4-diol (CID 44530997) is 1,4-bis[4-[2-(diethylamino)ethoxy]phenyl]-1,4-bis(4-methylphenyl)but-2-yne-1,4-diol.
What is the SMILES notation for 1,4-bis[4-[2-(diethylamino)ethoxy]phenyl]-1,4-bis(4-methylphenyl)but-2-yne-1,4-diol?
The canonical SMILES for 1,4-bis[4-[2-(diethylamino)ethoxy]phenyl]-1,4-bis(4-methylphenyl)but-2-yne-1,4-diol is CCN(CC)CCOc1ccc(C(O)(C#CC(O)(c2ccc(C)cc2)c2ccc(OCCN(CC)CC)cc2)c2ccc(C)cc2)cc1.
What is the InChIKey of 1,4-bis[4-[2-(diethylamino)ethoxy]phenyl]-1,4-bis(4-methylphenyl)but-2-yne-1,4-diol?
The InChIKey is YTWFKYRWNBZZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H52N2O4/c1-7-43(8-2)29-31-47-39-23-19-37(20-24-39)41(45,35-15-11-33(5)12-16-35)27-28-42(46,36-17-13-34(6)14-18-36)38-21-25-40(26-22-38)48-32-30-44(9-3)10-4/h11-26,45-46H,7-10,29-32H2,1-6H3.
What are the key properties of 1,4-bis[4-[2-(diethylamino)ethoxy]phenyl]-1,4-bis(4-methylphenyl)but-2-yne-1,4-diol?
1,4-bis[4-[2-(diethylamino)ethoxy]phenyl]-1,4-bis(4-methylphenyl)but-2-yne-1,4-diol has a molecular weight of 648.89 g/mol, XLogP of 6.92, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[4-[2-(diethylamino)ethoxy]phenyl]-1,4-bis(4-methylphenyl)but-2-yne-1,4-diol is sourced from PubChem (CID 44530997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).