4-[[[5-[3-(1,1-difluoroethyl)phenoxy]-6-methoxy-4-methylquinolin-8-yl]amino]methyl]phenol

C26H24F2N2O3 — CID 159149548

IUPAC4-[[[5-[3-(1,1-difluoroethyl)phenoxy]-6-methoxy-4-methylquinolin-8-yl]amino]methyl]phenol
SMILESCOc1cc(NCc2ccc(O)cc2)c2nccc(C)c2c1Oc1cccc(C(C)(F)F)c1
InChIInChI=1S/C26H24F2N2O3/c1-16-11-12-29-24-21(30-15-17-7-9-19(31)10-8-17)14-22(32-3)25(23(16)24)33-20-6-4-5-18(13-20)26(2,27)28/h4-14,30-31H,15H2,1-3H3
InChIKeyKJCIDCAYCOQRFB-UHFFFAOYSA-N
MW450.49 g/mol
LogP6.77
Rot. Bonds7

About 4-[[[5-[3-(1,1-difluoroethyl)phenoxy]-6-methoxy-4-methylquinolin-8-yl]amino]methyl]phenol

4-[[[5-[3-(1,1-difluoroethyl)phenoxy]-6-methoxy-4-methylquinolin-8-yl]amino]methyl]phenol (PubChem CID 159149548) has the molecular formula C26H24F2N2O3 and a molecular weight of 450.49 g/mol. Its IUPAC name is 4-[[[5-[3-(1,1-difluoroethyl)phenoxy]-6-methoxy-4-methylquinolin-8-yl]amino]methyl]phenol.

Molecular Properties

Compound Name4-[[[5-[3-(1,1-difluoroethyl)phenoxy]-6-methoxy-4-methylquinolin-8-yl]amino]methyl]phenol
PubChem CID159149548
Molecular FormulaC26H24F2N2O3
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC Name4-[[[5-[3-(1,1-difluoroethyl)phenoxy]-6-methoxy-4-methylquinolin-8-yl]amino]methyl]phenol
SMILESCOc1cc(NCc2ccc(O)cc2)c2nccc(C)c2c1Oc1cccc(C(C)(F)F)c1
InChIInChI=1S/C26H24F2N2O3/c1-16-11-12-29-24-21(30-15-17-7-9-19(31)10-8-17)14-22(32-3)25(23(16)24)33-20-6-4-5-18(13-20)26(2,27)28/h4-14,30-31H,15H2,1-3H3
InChIKeyKJCIDCAYCOQRFB-UHFFFAOYSA-N
XLogP6.77
TPSA63.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.49
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[[5-[3-(1,1-difluoroethyl)phenoxy]-6-methoxy-4-methylquinolin-8-yl]amino]methyl]phenol with MolForge

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Related Compounds

2,6-dimethoxy-4-[[[6-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]amino]methyl]phenol
CID 118707112
4-N-[6-methoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]hexane-1,4-diamine
CID 13268306
4-[[(8-methylquinolin-5-yl)amino]methyl]phenol
CID 43731510
8-methoxy-N-[(4-methylphenyl)methyl]quinolin-4-amine
CID 178086355
4-methyl-5-[3-(trifluoromethyl)phenoxy]quinoline
CID 151866789
N-(5,6-dimethoxy-4-methylquinolin-8-yl)-N',N'-diethylhexane-1,6-diamine;dihydrochloride
CID 12618413
1,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]isoquinolin-8-amine
CID 69439162
4-N-[6-methoxy-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine
CID 12827754
4-N-[6-methoxy-4-methyl-2-(trideuteriomethoxy)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-yl]pentane-1,4-diamine
CID 25224474
tert-butyl N-[4-[[1,6-dimethoxy-4-methyl-5-[3-(trifluoromethyl)phenoxy]isoquinolin-8-yl]amino]pentyl]carbamate
CID 69411664
4-[(4-methoxy-3-methylphenyl)methylamino]phenol
CID 43790415
N-[(4-methoxy-3-methylphenyl)methyl]-3-(trifluoromethyl)aniline
CID 43758496

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-[3-(1,1-difluoroethyl)phenoxy]-6-methoxy-4-methylquinolin-8-yl]amino]methyl]phenol?
The IUPAC name of 4-[[[5-[3-(1,1-difluoroethyl)phenoxy]-6-methoxy-4-methylquinolin-8-yl]amino]methyl]phenol (CID 159149548) is 4-[[[5-[3-(1,1-difluoroethyl)phenoxy]-6-methoxy-4-methylquinolin-8-yl]amino]methyl]phenol.
What is the SMILES notation for 4-[[[5-[3-(1,1-difluoroethyl)phenoxy]-6-methoxy-4-methylquinolin-8-yl]amino]methyl]phenol?
The canonical SMILES for 4-[[[5-[3-(1,1-difluoroethyl)phenoxy]-6-methoxy-4-methylquinolin-8-yl]amino]methyl]phenol is COc1cc(NCc2ccc(O)cc2)c2nccc(C)c2c1Oc1cccc(C(C)(F)F)c1.
What is the InChIKey of 4-[[[5-[3-(1,1-difluoroethyl)phenoxy]-6-methoxy-4-methylquinolin-8-yl]amino]methyl]phenol?
The InChIKey is KJCIDCAYCOQRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F2N2O3/c1-16-11-12-29-24-21(30-15-17-7-9-19(31)10-8-17)14-22(32-3)25(23(16)24)33-20-6-4-5-18(13-20)26(2,27)28/h4-14,30-31H,15H2,1-3H3.
What are the key properties of 4-[[[5-[3-(1,1-difluoroethyl)phenoxy]-6-methoxy-4-methylquinolin-8-yl]amino]methyl]phenol?
4-[[[5-[3-(1,1-difluoroethyl)phenoxy]-6-methoxy-4-methylquinolin-8-yl]amino]methyl]phenol has a molecular weight of 450.49 g/mol, XLogP of 6.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-[3-(1,1-difluoroethyl)phenoxy]-6-methoxy-4-methylquinolin-8-yl]amino]methyl]phenol is sourced from PubChem (CID 159149548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).