4-[[[5-(3-fluorophenoxy)-6-methoxy-4-methylquinolin-8-yl]amino]methyl]phenol

C24H21FN2O3 — CID 118707120

IUPAC4-[[[5-(3-fluorophenoxy)-6-methoxy-4-methylquinolin-8-yl]amino]methyl]phenol
SMILESCOc1cc(NCc2ccc(O)cc2)c2nccc(C)c2c1Oc1cccc(F)c1
InChIInChI=1S/C24H21FN2O3/c1-15-10-11-26-23-20(27-14-16-6-8-18(28)9-7-16)13-21(29-2)24(22(15)23)30-19-5-3-4-17(25)12-19/h3-13,27-28H,14H2,1-2H3
InChIKeyKDKDHRRUHTVTNH-UHFFFAOYSA-N
MW404.44 g/mol
LogP5.80
Rot. Bonds6

About 4-[[[5-(3-fluorophenoxy)-6-methoxy-4-methylquinolin-8-yl]amino]methyl]phenol

4-[[[5-(3-fluorophenoxy)-6-methoxy-4-methylquinolin-8-yl]amino]methyl]phenol (PubChem CID 118707120) has the molecular formula C24H21FN2O3 and a molecular weight of 404.44 g/mol. Its IUPAC name is 4-[[[5-(3-fluorophenoxy)-6-methoxy-4-methylquinolin-8-yl]amino]methyl]phenol.

Molecular Properties

Compound Name4-[[[5-(3-fluorophenoxy)-6-methoxy-4-methylquinolin-8-yl]amino]methyl]phenol
PubChem CID118707120
Molecular FormulaC24H21FN2O3
Molecular Weight404.44 g/mol
Exact Mass404.15
IUPAC Name4-[[[5-(3-fluorophenoxy)-6-methoxy-4-methylquinolin-8-yl]amino]methyl]phenol
SMILESCOc1cc(NCc2ccc(O)cc2)c2nccc(C)c2c1Oc1cccc(F)c1
InChIInChI=1S/C24H21FN2O3/c1-15-10-11-26-23-20(27-14-16-6-8-18(28)9-7-16)13-21(29-2)24(22(15)23)30-19-5-3-4-17(25)12-19/h3-13,27-28H,14H2,1-2H3
InChIKeyKDKDHRRUHTVTNH-UHFFFAOYSA-N
XLogP5.80
TPSA63.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.44
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[[5-(3-fluorophenoxy)-6-methoxy-4-methylquinolin-8-yl]amino]methyl]phenol?
The IUPAC name of 4-[[[5-(3-fluorophenoxy)-6-methoxy-4-methylquinolin-8-yl]amino]methyl]phenol (CID 118707120) is 4-[[[5-(3-fluorophenoxy)-6-methoxy-4-methylquinolin-8-yl]amino]methyl]phenol.
What is the SMILES notation for 4-[[[5-(3-fluorophenoxy)-6-methoxy-4-methylquinolin-8-yl]amino]methyl]phenol?
The canonical SMILES for 4-[[[5-(3-fluorophenoxy)-6-methoxy-4-methylquinolin-8-yl]amino]methyl]phenol is COc1cc(NCc2ccc(O)cc2)c2nccc(C)c2c1Oc1cccc(F)c1.
What is the InChIKey of 4-[[[5-(3-fluorophenoxy)-6-methoxy-4-methylquinolin-8-yl]amino]methyl]phenol?
The InChIKey is KDKDHRRUHTVTNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O3/c1-15-10-11-26-23-20(27-14-16-6-8-18(28)9-7-16)13-21(29-2)24(22(15)23)30-19-5-3-4-17(25)12-19/h3-13,27-28H,14H2,1-2H3.
What are the key properties of 4-[[[5-(3-fluorophenoxy)-6-methoxy-4-methylquinolin-8-yl]amino]methyl]phenol?
4-[[[5-(3-fluorophenoxy)-6-methoxy-4-methylquinolin-8-yl]amino]methyl]phenol has a molecular weight of 404.44 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[5-(3-fluorophenoxy)-6-methoxy-4-methylquinolin-8-yl]amino]methyl]phenol is sourced from PubChem (CID 118707120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).