3-hydroxy-2,4-bis[4-[methyl(tetradecyl)amino]phenyl]cyclobut-2-en-1-one

C46H74N2O2 — CID 100916190

IUPAC3-hydroxy-2,4-bis[4-[methyl(tetradecyl)amino]phenyl]cyclobut-2-en-1-one
SMILESCCCCCCCCCCCCCCN(C)c1ccc(C2=C(O)C(c3ccc(N(C)CCCCCCCCCCCCCC)cc3)C2=O)cc1
InChIInChI=1S/C46H74N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-37-47(3)41-33-29-39(30-34-41)43-45(49)44(46(43)50)40-31-35-42(36-32-40)48(4)38-28-26-24-22-20-18-16-14-12-10-8-6-2/h29-36,43,49H,5-28,37-38H2,1-4H3
InChIKeyYEJCAFXKLWOZGP-UHFFFAOYSA-N
MW687.11 g/mol
LogP13.60
Rot. Bonds30

About 3-hydroxy-2,4-bis[4-[methyl(tetradecyl)amino]phenyl]cyclobut-2-en-1-one

3-hydroxy-2,4-bis[4-[methyl(tetradecyl)amino]phenyl]cyclobut-2-en-1-one (PubChem CID 100916190) has the molecular formula C46H74N2O2 and a molecular weight of 687.11 g/mol. Its IUPAC name is 3-hydroxy-2,4-bis[4-[methyl(tetradecyl)amino]phenyl]cyclobut-2-en-1-one.

Molecular Properties

Compound Name3-hydroxy-2,4-bis[4-[methyl(tetradecyl)amino]phenyl]cyclobut-2-en-1-one
PubChem CID100916190
Molecular FormulaC46H74N2O2
Molecular Weight687.11 g/mol
Exact Mass686.58
IUPAC Name3-hydroxy-2,4-bis[4-[methyl(tetradecyl)amino]phenyl]cyclobut-2-en-1-one
SMILESCCCCCCCCCCCCCCN(C)c1ccc(C2=C(O)C(c3ccc(N(C)CCCCCCCCCCCCCC)cc3)C2=O)cc1
InChIInChI=1S/C46H74N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-37-47(3)41-33-29-39(30-34-41)43-45(49)44(46(43)50)40-31-35-42(36-32-40)48(4)38-28-26-24-22-20-18-16-14-12-10-8-6-2/h29-36,43,49H,5-28,37-38H2,1-4H3
InChIKeyYEJCAFXKLWOZGP-UHFFFAOYSA-N
XLogP13.60
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.11
LogP ≤ 513.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2,4-bis[4-[methyl(tetradecyl)amino]phenyl]cyclobut-2-en-1-one?
The IUPAC name of 3-hydroxy-2,4-bis[4-[methyl(tetradecyl)amino]phenyl]cyclobut-2-en-1-one (CID 100916190) is 3-hydroxy-2,4-bis[4-[methyl(tetradecyl)amino]phenyl]cyclobut-2-en-1-one.
What is the SMILES notation for 3-hydroxy-2,4-bis[4-[methyl(tetradecyl)amino]phenyl]cyclobut-2-en-1-one?
The canonical SMILES for 3-hydroxy-2,4-bis[4-[methyl(tetradecyl)amino]phenyl]cyclobut-2-en-1-one is CCCCCCCCCCCCCCN(C)c1ccc(C2=C(O)C(c3ccc(N(C)CCCCCCCCCCCCCC)cc3)C2=O)cc1.
What is the InChIKey of 3-hydroxy-2,4-bis[4-[methyl(tetradecyl)amino]phenyl]cyclobut-2-en-1-one?
The InChIKey is YEJCAFXKLWOZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H74N2O2/c1-5-7-9-11-13-15-17-19-21-23-25-27-37-47(3)41-33-29-39(30-34-41)43-45(49)44(46(43)50)40-31-35-42(36-32-40)48(4)38-28-26-24-22-20-18-16-14-12-10-8-6-2/h29-36,43,49H,5-28,37-38H2,1-4H3.
What are the key properties of 3-hydroxy-2,4-bis[4-[methyl(tetradecyl)amino]phenyl]cyclobut-2-en-1-one?
3-hydroxy-2,4-bis[4-[methyl(tetradecyl)amino]phenyl]cyclobut-2-en-1-one has a molecular weight of 687.11 g/mol, XLogP of 13.60, 30 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2,4-bis[4-[methyl(tetradecyl)amino]phenyl]cyclobut-2-en-1-one is sourced from PubChem (CID 100916190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).