4-[(4-fluorophenyl)methoxy]-1-(4-hydroxy-3-methoxyphenyl)pyridin-2-one;4-[(4-fluorophenyl)methoxy]-1-[4-(3-hydroxy-3-methylbutoxy)-3-methoxyphenyl]pyridin-2-one;3-methylbutane-1,3-diol

C48H54F2N2O11 — CID 160563044

IUPAC4-[(4-fluorophenyl)methoxy]-1-(4-hydroxy-3-methoxyphenyl)pyridin-2-one;4-[(4-fluorophenyl)methoxy]-1-[4-(3-hydroxy-3-methylbutoxy)-3-methoxyphenyl]pyridin-2-one;3-methylbutane-1,3-diol
SMILESCC(C)(O)CCO.COc1cc(-n2ccc(OCc3ccc(F)cc3)cc2=O)ccc1O.COc1cc(-n2ccc(OCc3ccc(F)cc3)cc2=O)ccc1OCCC(C)(C)O
InChIInChI=1S/C24H26FNO5.C19H16FNO4.C5H12O2/c1-24(2,28)11-13-30-21-9-8-19(14-22(21)29-3)26-12-10-20(15-23(26)27)31-16-17-4-6-18(25)7-5-17;1-24-18-10-15(6-7-17(18)22)21-9-8-16(11-19(21)23)25-12-13-2-4-14(20)5-3-13;1-5(2,7)3-4-6/h4-10,12,14-15,28H,11,13,16H2,1-3H3;2-11,22H,12H2,1H3;6-7H,3-4H2,1-2H3
InChIKeyQZOLITAODXCRAQ-UHFFFAOYSA-N
MW872.96 g/mol
LogP7.51
Rot. Bonds16

About 4-[(4-fluorophenyl)methoxy]-1-(4-hydroxy-3-methoxyphenyl)pyridin-2-one;4-[(4-fluorophenyl)methoxy]-1-[4-(3-hydroxy-3-methylbutoxy)-3-methoxyphenyl]pyridin-2-one;3-methylbutane-1,3-diol

4-[(4-fluorophenyl)methoxy]-1-(4-hydroxy-3-methoxyphenyl)pyridin-2-one;4-[(4-fluorophenyl)methoxy]-1-[4-(3-hydroxy-3-methylbutoxy)-3-methoxyphenyl]pyridin-2-one;3-methylbutane-1,3-diol (PubChem CID 160563044) has the molecular formula C48H54F2N2O11 and a molecular weight of 872.96 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methoxy]-1-(4-hydroxy-3-methoxyphenyl)pyridin-2-one;4-[(4-fluorophenyl)methoxy]-1-[4-(3-hydroxy-3-methylbutoxy)-3-methoxyphenyl]pyridin-2-one;3-methylbutane-1,3-diol.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methoxy]-1-(4-hydroxy-3-methoxyphenyl)pyridin-2-one;4-[(4-fluorophenyl)methoxy]-1-[4-(3-hydroxy-3-methylbutoxy)-3-methoxyphenyl]pyridin-2-one;3-methylbutane-1,3-diol
PubChem CID160563044
Molecular FormulaC48H54F2N2O11
Molecular Weight872.96 g/mol
Exact Mass872.37
IUPAC Name4-[(4-fluorophenyl)methoxy]-1-(4-hydroxy-3-methoxyphenyl)pyridin-2-one;4-[(4-fluorophenyl)methoxy]-1-[4-(3-hydroxy-3-methylbutoxy)-3-methoxyphenyl]pyridin-2-one;3-methylbutane-1,3-diol
SMILESCC(C)(O)CCO.COc1cc(-n2ccc(OCc3ccc(F)cc3)cc2=O)ccc1O.COc1cc(-n2ccc(OCc3ccc(F)cc3)cc2=O)ccc1OCCC(C)(C)O
InChIInChI=1S/C24H26FNO5.C19H16FNO4.C5H12O2/c1-24(2,28)11-13-30-21-9-8-19(14-22(21)29-3)26-12-10-20(15-23(26)27)31-16-17-4-6-18(25)7-5-17;1-24-18-10-15(6-7-17(18)22)21-9-8-16(11-19(21)23)25-12-13-2-4-14(20)5-3-13;1-5(2,7)3-4-6/h4-10,12,14-15,28H,11,13,16H2,1-3H3;2-11,22H,12H2,1H3;6-7H,3-4H2,1-2H3
InChIKeyQZOLITAODXCRAQ-UHFFFAOYSA-N
XLogP7.51
TPSA171.07 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.96
LogP ≤ 57.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 4-[(4-fluorophenyl)methoxy]-1-(4-hydroxy-3-methoxyphenyl)pyridin-2-one;4-[(4-fluorophenyl)methoxy]-1-[4-(3-hydroxy-3-methylbutoxy)-3-methoxyphenyl]pyridin-2-one;3-methylbutane-1,3-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methoxy]-1-(4-hydroxy-3-methoxyphenyl)pyridin-2-one;4-[(4-fluorophenyl)methoxy]-1-[4-(3-hydroxy-3-methylbutoxy)-3-methoxyphenyl]pyridin-2-one;3-methylbutane-1,3-diol?
The IUPAC name of 4-[(4-fluorophenyl)methoxy]-1-(4-hydroxy-3-methoxyphenyl)pyridin-2-one;4-[(4-fluorophenyl)methoxy]-1-[4-(3-hydroxy-3-methylbutoxy)-3-methoxyphenyl]pyridin-2-one;3-methylbutane-1,3-diol (CID 160563044) is 4-[(4-fluorophenyl)methoxy]-1-(4-hydroxy-3-methoxyphenyl)pyridin-2-one;4-[(4-fluorophenyl)methoxy]-1-[4-(3-hydroxy-3-methylbutoxy)-3-methoxyphenyl]pyridin-2-one;3-methylbutane-1,3-diol.
What is the SMILES notation for 4-[(4-fluorophenyl)methoxy]-1-(4-hydroxy-3-methoxyphenyl)pyridin-2-one;4-[(4-fluorophenyl)methoxy]-1-[4-(3-hydroxy-3-methylbutoxy)-3-methoxyphenyl]pyridin-2-one;3-methylbutane-1,3-diol?
The canonical SMILES for 4-[(4-fluorophenyl)methoxy]-1-(4-hydroxy-3-methoxyphenyl)pyridin-2-one;4-[(4-fluorophenyl)methoxy]-1-[4-(3-hydroxy-3-methylbutoxy)-3-methoxyphenyl]pyridin-2-one;3-methylbutane-1,3-diol is CC(C)(O)CCO.COc1cc(-n2ccc(OCc3ccc(F)cc3)cc2=O)ccc1O.COc1cc(-n2ccc(OCc3ccc(F)cc3)cc2=O)ccc1OCCC(C)(C)O.
What is the InChIKey of 4-[(4-fluorophenyl)methoxy]-1-(4-hydroxy-3-methoxyphenyl)pyridin-2-one;4-[(4-fluorophenyl)methoxy]-1-[4-(3-hydroxy-3-methylbutoxy)-3-methoxyphenyl]pyridin-2-one;3-methylbutane-1,3-diol?
The InChIKey is QZOLITAODXCRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO5.C19H16FNO4.C5H12O2/c1-24(2,28)11-13-30-21-9-8-19(14-22(21)29-3)26-12-10-20(15-23(26)27)31-16-17-4-6-18(25)7-5-17;1-24-18-10-15(6-7-17(18)22)21-9-8-16(11-19(21)23)25-12-13-2-4-14(20)5-3-13;1-5(2,7)3-4-6/h4-10,12,14-15,28H,11,13,16H2,1-3H3;2-11,22H,12H2,1H3;6-7H,3-4H2,1-2H3.
What are the key properties of 4-[(4-fluorophenyl)methoxy]-1-(4-hydroxy-3-methoxyphenyl)pyridin-2-one;4-[(4-fluorophenyl)methoxy]-1-[4-(3-hydroxy-3-methylbutoxy)-3-methoxyphenyl]pyridin-2-one;3-methylbutane-1,3-diol?
4-[(4-fluorophenyl)methoxy]-1-(4-hydroxy-3-methoxyphenyl)pyridin-2-one;4-[(4-fluorophenyl)methoxy]-1-[4-(3-hydroxy-3-methylbutoxy)-3-methoxyphenyl]pyridin-2-one;3-methylbutane-1,3-diol has a molecular weight of 872.96 g/mol, XLogP of 7.51, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methoxy]-1-(4-hydroxy-3-methoxyphenyl)pyridin-2-one;4-[(4-fluorophenyl)methoxy]-1-[4-(3-hydroxy-3-methylbutoxy)-3-methoxyphenyl]pyridin-2-one;3-methylbutane-1,3-diol is sourced from PubChem (CID 160563044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).