(2,6-difluorophenyl)-[4-[2-(methoxymethyl)-2,6-dimethylchromen-4-yl]anilino]methanol

C26H25F2NO3 — CID 123975330

IUPAC(2,6-difluorophenyl)-[4-[2-(methoxymethyl)-2,6-dimethylchromen-4-yl]anilino]methanol
SMILESCOCC1(C)C=C(c2ccc(NC(O)c3c(F)cccc3F)cc2)c2cc(C)ccc2O1
InChIInChI=1S/C26H25F2NO3/c1-16-7-12-23-19(13-16)20(14-26(2,32-23)15-31-3)17-8-10-18(11-9-17)29-25(30)24-21(27)5-4-6-22(24)28/h4-14,25,29-30H,15H2,1-3H3
InChIKeyJVWNMXPYRJIEMT-UHFFFAOYSA-N
MW437.49 g/mol
LogP5.61
Rot. Bonds6

About (2,6-difluorophenyl)-[4-[2-(methoxymethyl)-2,6-dimethylchromen-4-yl]anilino]methanol

(2,6-difluorophenyl)-[4-[2-(methoxymethyl)-2,6-dimethylchromen-4-yl]anilino]methanol (PubChem CID 123975330) has the molecular formula C26H25F2NO3 and a molecular weight of 437.49 g/mol. Its IUPAC name is (2,6-difluorophenyl)-[4-[2-(methoxymethyl)-2,6-dimethylchromen-4-yl]anilino]methanol.

Molecular Properties

Compound Name(2,6-difluorophenyl)-[4-[2-(methoxymethyl)-2,6-dimethylchromen-4-yl]anilino]methanol
PubChem CID123975330
Molecular FormulaC26H25F2NO3
Molecular Weight437.49 g/mol
Exact Mass437.18
IUPAC Name(2,6-difluorophenyl)-[4-[2-(methoxymethyl)-2,6-dimethylchromen-4-yl]anilino]methanol
SMILESCOCC1(C)C=C(c2ccc(NC(O)c3c(F)cccc3F)cc2)c2cc(C)ccc2O1
InChIInChI=1S/C26H25F2NO3/c1-16-7-12-23-19(13-16)20(14-26(2,32-23)15-31-3)17-8-10-18(11-9-17)29-25(30)24-21(27)5-4-6-22(24)28/h4-14,25,29-30H,15H2,1-3H3
InChIKeyJVWNMXPYRJIEMT-UHFFFAOYSA-N
XLogP5.61
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.49
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Florbetaben (18F)
CID 11501341
Florbetaben unlabelled
CID 53257383
3-(4-Ethoxyanilino)-1-(4-fluorophenyl)-1-propanol
CID 3427706
4-[2-[2-[4-(4-Ethoxyanilino)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 10310047
2-(fluoromethyl)-3-[4-[(E)-2-[4-(methylamino)phenyl]ethenyl]phenoxy]propan-1-ol
CID 11674077
2-(Hydroxymethyl)-4-[1-hydroxy-2-[2-[4-(4-propan-2-yloxyanilino)phenyl]ethylamino]ethyl]phenol
CID 59119410
2-Propanol, 1-((4-((4-aminophenyl)methyl)phenyl)amino)-3-phenoxy-
CID 109321
4-({2-[(2-Fluorobenzyl)oxy]benzyl}amino)phenol
CID 833976
2-((18F)fluoromethyl)-3-[4-[(E)-2-[4-(methylamino)phenyl]ethenyl]phenoxy]propan-1-ol
CID 11220755
3-(4-{1-Ethyl-1-[4-(2-hydroxy-3,3-dimethyl-butoxy)-3-methyl-phenyl]-propyl}-2-methyl-phenylamino)-propane-1,2-diol
CID 11525374
2-[[4-(4-Methoxyphenyl)anilino]methyl]phenol
CID 122182734
2-[[4-(4-Ethoxyphenyl)anilino]methyl]phenol
CID 122182736

Frequently Asked Questions

What is the IUPAC name of (2,6-difluorophenyl)-[4-[2-(methoxymethyl)-2,6-dimethylchromen-4-yl]anilino]methanol?
The IUPAC name of (2,6-difluorophenyl)-[4-[2-(methoxymethyl)-2,6-dimethylchromen-4-yl]anilino]methanol (CID 123975330) is (2,6-difluorophenyl)-[4-[2-(methoxymethyl)-2,6-dimethylchromen-4-yl]anilino]methanol.
What is the SMILES notation for (2,6-difluorophenyl)-[4-[2-(methoxymethyl)-2,6-dimethylchromen-4-yl]anilino]methanol?
The canonical SMILES for (2,6-difluorophenyl)-[4-[2-(methoxymethyl)-2,6-dimethylchromen-4-yl]anilino]methanol is COCC1(C)C=C(c2ccc(NC(O)c3c(F)cccc3F)cc2)c2cc(C)ccc2O1.
What is the InChIKey of (2,6-difluorophenyl)-[4-[2-(methoxymethyl)-2,6-dimethylchromen-4-yl]anilino]methanol?
The InChIKey is JVWNMXPYRJIEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2NO3/c1-16-7-12-23-19(13-16)20(14-26(2,32-23)15-31-3)17-8-10-18(11-9-17)29-25(30)24-21(27)5-4-6-22(24)28/h4-14,25,29-30H,15H2,1-3H3.
What are the key properties of (2,6-difluorophenyl)-[4-[2-(methoxymethyl)-2,6-dimethylchromen-4-yl]anilino]methanol?
(2,6-difluorophenyl)-[4-[2-(methoxymethyl)-2,6-dimethylchromen-4-yl]anilino]methanol has a molecular weight of 437.49 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluorophenyl)-[4-[2-(methoxymethyl)-2,6-dimethylchromen-4-yl]anilino]methanol is sourced from PubChem (CID 123975330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).