2-[(3,4-difluorophenyl)methylamino]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol

C25H23F2NO2 — CID 171480729

IUPAC2-[(3,4-difluorophenyl)methylamino]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol
SMILESC=CCc1ccc(O)c(-c2cc(CC=C)cc(NCc3ccc(F)c(F)c3)c2O)c1
InChIInChI=1S/C25H23F2NO2/c1-3-5-16-8-10-24(29)19(11-16)20-12-17(6-4-2)14-23(25(20)30)28-15-18-7-9-21(26)22(27)13-18/h3-4,7-14,28-30H,1-2,5-6,15H2
InChIKeyPSYHLPBYSSYABH-UHFFFAOYSA-N
MW407.46 g/mol
LogP6.11
Rot. Bonds8

About 2-[(3,4-difluorophenyl)methylamino]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol

2-[(3,4-difluorophenyl)methylamino]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol (PubChem CID 171480729) has the molecular formula C25H23F2NO2 and a molecular weight of 407.46 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methylamino]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)methylamino]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol
PubChem CID171480729
Molecular FormulaC25H23F2NO2
Molecular Weight407.46 g/mol
Exact Mass407.17
IUPAC Name2-[(3,4-difluorophenyl)methylamino]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol
SMILESC=CCc1ccc(O)c(-c2cc(CC=C)cc(NCc3ccc(F)c(F)c3)c2O)c1
InChIInChI=1S/C25H23F2NO2/c1-3-5-16-8-10-24(29)19(11-16)20-12-17(6-4-2)14-23(25(20)30)28-15-18-7-9-21(26)22(27)13-18/h3-4,7-14,28-30H,1-2,5-6,15H2
InChIKeyPSYHLPBYSSYABH-UHFFFAOYSA-N
XLogP6.11
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.46
LogP ≤ 56.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)methylamino]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol?
The IUPAC name of 2-[(3,4-difluorophenyl)methylamino]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol (CID 171480729) is 2-[(3,4-difluorophenyl)methylamino]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol.
What is the SMILES notation for 2-[(3,4-difluorophenyl)methylamino]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol?
The canonical SMILES for 2-[(3,4-difluorophenyl)methylamino]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol is C=CCc1ccc(O)c(-c2cc(CC=C)cc(NCc3ccc(F)c(F)c3)c2O)c1.
What is the InChIKey of 2-[(3,4-difluorophenyl)methylamino]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol?
The InChIKey is PSYHLPBYSSYABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2NO2/c1-3-5-16-8-10-24(29)19(11-16)20-12-17(6-4-2)14-23(25(20)30)28-15-18-7-9-21(26)22(27)13-18/h3-4,7-14,28-30H,1-2,5-6,15H2.
What are the key properties of 2-[(3,4-difluorophenyl)methylamino]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol?
2-[(3,4-difluorophenyl)methylamino]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol has a molecular weight of 407.46 g/mol, XLogP of 6.11, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)methylamino]-6-(2-hydroxy-5-prop-2-enylphenyl)-4-prop-2-enylphenol is sourced from PubChem (CID 171480729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).