1-[4,4-bis[2-(dimethylamino)phenyl]-2-hydroxybut-1-enoxy]-4,4-bis[2-(dimethylamino)phenyl]but-1-en-2-ol

C40H50N4O3 — CID 139721068

IUPAC1-[4,4-bis[2-(dimethylamino)phenyl]-2-hydroxybut-1-enoxy]-4,4-bis[2-(dimethylamino)phenyl]but-1-en-2-ol
SMILESCN(C)c1ccccc1C(CC(O)=COC=C(O)CC(c1ccccc1N(C)C)c1ccccc1N(C)C)c1ccccc1N(C)C
InChIInChI=1S/C40H50N4O3/c1-41(2)37-21-13-9-17-31(37)35(32-18-10-14-22-38(32)42(3)4)25-29(45)27-47-28-30(46)26-36(33-19-11-15-23-39(33)43(5)6)34-20-12-16-24-40(34)44(7)8/h9-24,27-28,35-36,45-46H,25-26H2,1-8H3
InChIKeyHCYHUWGQLMAFBB-UHFFFAOYSA-N
MW634.86 g/mol
LogP8.51
Rot. Bonds14

About 1-[4,4-bis[2-(dimethylamino)phenyl]-2-hydroxybut-1-enoxy]-4,4-bis[2-(dimethylamino)phenyl]but-1-en-2-ol

1-[4,4-bis[2-(dimethylamino)phenyl]-2-hydroxybut-1-enoxy]-4,4-bis[2-(dimethylamino)phenyl]but-1-en-2-ol (PubChem CID 139721068) has the molecular formula C40H50N4O3 and a molecular weight of 634.86 g/mol. Its IUPAC name is 1-[4,4-bis[2-(dimethylamino)phenyl]-2-hydroxybut-1-enoxy]-4,4-bis[2-(dimethylamino)phenyl]but-1-en-2-ol.

Molecular Properties

Compound Name1-[4,4-bis[2-(dimethylamino)phenyl]-2-hydroxybut-1-enoxy]-4,4-bis[2-(dimethylamino)phenyl]but-1-en-2-ol
PubChem CID139721068
Molecular FormulaC40H50N4O3
Molecular Weight634.86 g/mol
Exact Mass634.39
IUPAC Name1-[4,4-bis[2-(dimethylamino)phenyl]-2-hydroxybut-1-enoxy]-4,4-bis[2-(dimethylamino)phenyl]but-1-en-2-ol
SMILESCN(C)c1ccccc1C(CC(O)=COC=C(O)CC(c1ccccc1N(C)C)c1ccccc1N(C)C)c1ccccc1N(C)C
InChIInChI=1S/C40H50N4O3/c1-41(2)37-21-13-9-17-31(37)35(32-18-10-14-22-38(32)42(3)4)25-29(45)27-47-28-30(46)26-36(33-19-11-15-23-39(33)43(5)6)34-20-12-16-24-40(34)44(7)8/h9-24,27-28,35-36,45-46H,25-26H2,1-8H3
InChIKeyHCYHUWGQLMAFBB-UHFFFAOYSA-N
XLogP8.51
TPSA62.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.86
LogP ≤ 58.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4,4-bis[2-(dimethylamino)phenyl]-2-hydroxybut-1-enoxy]-4,4-bis[2-(dimethylamino)phenyl]but-1-en-2-ol?
The IUPAC name of 1-[4,4-bis[2-(dimethylamino)phenyl]-2-hydroxybut-1-enoxy]-4,4-bis[2-(dimethylamino)phenyl]but-1-en-2-ol (CID 139721068) is 1-[4,4-bis[2-(dimethylamino)phenyl]-2-hydroxybut-1-enoxy]-4,4-bis[2-(dimethylamino)phenyl]but-1-en-2-ol.
What is the SMILES notation for 1-[4,4-bis[2-(dimethylamino)phenyl]-2-hydroxybut-1-enoxy]-4,4-bis[2-(dimethylamino)phenyl]but-1-en-2-ol?
The canonical SMILES for 1-[4,4-bis[2-(dimethylamino)phenyl]-2-hydroxybut-1-enoxy]-4,4-bis[2-(dimethylamino)phenyl]but-1-en-2-ol is CN(C)c1ccccc1C(CC(O)=COC=C(O)CC(c1ccccc1N(C)C)c1ccccc1N(C)C)c1ccccc1N(C)C.
What is the InChIKey of 1-[4,4-bis[2-(dimethylamino)phenyl]-2-hydroxybut-1-enoxy]-4,4-bis[2-(dimethylamino)phenyl]but-1-en-2-ol?
The InChIKey is HCYHUWGQLMAFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N4O3/c1-41(2)37-21-13-9-17-31(37)35(32-18-10-14-22-38(32)42(3)4)25-29(45)27-47-28-30(46)26-36(33-19-11-15-23-39(33)43(5)6)34-20-12-16-24-40(34)44(7)8/h9-24,27-28,35-36,45-46H,25-26H2,1-8H3.
What are the key properties of 1-[4,4-bis[2-(dimethylamino)phenyl]-2-hydroxybut-1-enoxy]-4,4-bis[2-(dimethylamino)phenyl]but-1-en-2-ol?
1-[4,4-bis[2-(dimethylamino)phenyl]-2-hydroxybut-1-enoxy]-4,4-bis[2-(dimethylamino)phenyl]but-1-en-2-ol has a molecular weight of 634.86 g/mol, XLogP of 8.51, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,4-bis[2-(dimethylamino)phenyl]-2-hydroxybut-1-enoxy]-4,4-bis[2-(dimethylamino)phenyl]but-1-en-2-ol is sourced from PubChem (CID 139721068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).