8-chloro-1-(2,6-dichloro-4-fluorophenyl)-5-(2,3-dihydroxypropoxy)-2-(hydroxymethyl)-1,6-naphthyridin-4-one

C18H14Cl3FN2O5 — CID 134453207

IUPAC8-chloro-1-(2,6-dichloro-4-fluorophenyl)-5-(2,3-dihydroxypropoxy)-2-(hydroxymethyl)-1,6-naphthyridin-4-one
SMILESO=c1cc(CO)n(-c2c(Cl)cc(F)cc2Cl)c2c(Cl)cnc(OCC(O)CO)c12
InChIInChI=1S/C18H14Cl3FN2O5/c19-11-1-8(22)2-12(20)16(11)24-9(5-25)3-14(28)15-17(24)13(21)4-23-18(15)29-7-10(27)6-26/h1-4,10,25-27H,5-7H2
InChIKeyTXBPZBKXZMRZAD-UHFFFAOYSA-N
MW463.68 g/mol
LogP2.71
Rot. Bonds6

About 8-chloro-1-(2,6-dichloro-4-fluorophenyl)-5-(2,3-dihydroxypropoxy)-2-(hydroxymethyl)-1,6-naphthyridin-4-one

8-chloro-1-(2,6-dichloro-4-fluorophenyl)-5-(2,3-dihydroxypropoxy)-2-(hydroxymethyl)-1,6-naphthyridin-4-one (PubChem CID 134453207) has the molecular formula C18H14Cl3FN2O5 and a molecular weight of 463.68 g/mol. Its IUPAC name is 8-chloro-1-(2,6-dichloro-4-fluorophenyl)-5-(2,3-dihydroxypropoxy)-2-(hydroxymethyl)-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name8-chloro-1-(2,6-dichloro-4-fluorophenyl)-5-(2,3-dihydroxypropoxy)-2-(hydroxymethyl)-1,6-naphthyridin-4-one
PubChem CID134453207
Molecular FormulaC18H14Cl3FN2O5
Molecular Weight463.68 g/mol
Exact Mass462.00
IUPAC Name8-chloro-1-(2,6-dichloro-4-fluorophenyl)-5-(2,3-dihydroxypropoxy)-2-(hydroxymethyl)-1,6-naphthyridin-4-one
SMILESO=c1cc(CO)n(-c2c(Cl)cc(F)cc2Cl)c2c(Cl)cnc(OCC(O)CO)c12
InChIInChI=1S/C18H14Cl3FN2O5/c19-11-1-8(22)2-12(20)16(11)24-9(5-25)3-14(28)15-17(24)13(21)4-23-18(15)29-7-10(27)6-26/h1-4,10,25-27H,5-7H2
InChIKeyTXBPZBKXZMRZAD-UHFFFAOYSA-N
XLogP2.71
TPSA104.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.68
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-(2,6-dichloro-4-fluorophenyl)-5-(2,3-dihydroxypropoxy)-2-(hydroxymethyl)-1,6-naphthyridin-4-one?
The IUPAC name of 8-chloro-1-(2,6-dichloro-4-fluorophenyl)-5-(2,3-dihydroxypropoxy)-2-(hydroxymethyl)-1,6-naphthyridin-4-one (CID 134453207) is 8-chloro-1-(2,6-dichloro-4-fluorophenyl)-5-(2,3-dihydroxypropoxy)-2-(hydroxymethyl)-1,6-naphthyridin-4-one.
What is the SMILES notation for 8-chloro-1-(2,6-dichloro-4-fluorophenyl)-5-(2,3-dihydroxypropoxy)-2-(hydroxymethyl)-1,6-naphthyridin-4-one?
The canonical SMILES for 8-chloro-1-(2,6-dichloro-4-fluorophenyl)-5-(2,3-dihydroxypropoxy)-2-(hydroxymethyl)-1,6-naphthyridin-4-one is O=c1cc(CO)n(-c2c(Cl)cc(F)cc2Cl)c2c(Cl)cnc(OCC(O)CO)c12.
What is the InChIKey of 8-chloro-1-(2,6-dichloro-4-fluorophenyl)-5-(2,3-dihydroxypropoxy)-2-(hydroxymethyl)-1,6-naphthyridin-4-one?
The InChIKey is TXBPZBKXZMRZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl3FN2O5/c19-11-1-8(22)2-12(20)16(11)24-9(5-25)3-14(28)15-17(24)13(21)4-23-18(15)29-7-10(27)6-26/h1-4,10,25-27H,5-7H2.
What are the key properties of 8-chloro-1-(2,6-dichloro-4-fluorophenyl)-5-(2,3-dihydroxypropoxy)-2-(hydroxymethyl)-1,6-naphthyridin-4-one?
8-chloro-1-(2,6-dichloro-4-fluorophenyl)-5-(2,3-dihydroxypropoxy)-2-(hydroxymethyl)-1,6-naphthyridin-4-one has a molecular weight of 463.68 g/mol, XLogP of 2.71, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-(2,6-dichloro-4-fluorophenyl)-5-(2,3-dihydroxypropoxy)-2-(hydroxymethyl)-1,6-naphthyridin-4-one is sourced from PubChem (CID 134453207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).