8-chloro-1-(2,6-dichlorophenyl)-5-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-methyl-1,6-naphthyridin-4-one

C21H21Cl3N2O6 — CID 134453171

IUPAC8-chloro-1-(2,6-dichlorophenyl)-5-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-methyl-1,6-naphthyridin-4-one
SMILESCc1cc(=O)c2c(OCC(O)COCC(O)CO)ncc(Cl)c2n1-c1c(Cl)cccc1Cl
InChIInChI=1S/C21H21Cl3N2O6/c1-11-5-17(30)18-20(26(11)19-14(22)3-2-4-15(19)23)16(24)6-25-21(18)32-10-13(29)9-31-8-12(28)7-27/h2-6,12-13,27-29H,7-10H2,1H3
InChIKeyIKPDCTPBFIIQRF-UHFFFAOYSA-N
MW503.77 g/mol
LogP2.76
Rot. Bonds9

About 8-chloro-1-(2,6-dichlorophenyl)-5-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-methyl-1,6-naphthyridin-4-one

8-chloro-1-(2,6-dichlorophenyl)-5-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-methyl-1,6-naphthyridin-4-one (PubChem CID 134453171) has the molecular formula C21H21Cl3N2O6 and a molecular weight of 503.77 g/mol. Its IUPAC name is 8-chloro-1-(2,6-dichlorophenyl)-5-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-methyl-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name8-chloro-1-(2,6-dichlorophenyl)-5-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-methyl-1,6-naphthyridin-4-one
PubChem CID134453171
Molecular FormulaC21H21Cl3N2O6
Molecular Weight503.77 g/mol
Exact Mass502.05
IUPAC Name8-chloro-1-(2,6-dichlorophenyl)-5-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-methyl-1,6-naphthyridin-4-one
SMILESCc1cc(=O)c2c(OCC(O)COCC(O)CO)ncc(Cl)c2n1-c1c(Cl)cccc1Cl
InChIInChI=1S/C21H21Cl3N2O6/c1-11-5-17(30)18-20(26(11)19-14(22)3-2-4-15(19)23)16(24)6-25-21(18)32-10-13(29)9-31-8-12(28)7-27/h2-6,12-13,27-29H,7-10H2,1H3
InChIKeyIKPDCTPBFIIQRF-UHFFFAOYSA-N
XLogP2.76
TPSA114.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.77
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-(2,6-dichlorophenyl)-5-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-methyl-1,6-naphthyridin-4-one?
The IUPAC name of 8-chloro-1-(2,6-dichlorophenyl)-5-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-methyl-1,6-naphthyridin-4-one (CID 134453171) is 8-chloro-1-(2,6-dichlorophenyl)-5-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-methyl-1,6-naphthyridin-4-one.
What is the SMILES notation for 8-chloro-1-(2,6-dichlorophenyl)-5-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-methyl-1,6-naphthyridin-4-one?
The canonical SMILES for 8-chloro-1-(2,6-dichlorophenyl)-5-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-methyl-1,6-naphthyridin-4-one is Cc1cc(=O)c2c(OCC(O)COCC(O)CO)ncc(Cl)c2n1-c1c(Cl)cccc1Cl.
What is the InChIKey of 8-chloro-1-(2,6-dichlorophenyl)-5-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-methyl-1,6-naphthyridin-4-one?
The InChIKey is IKPDCTPBFIIQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl3N2O6/c1-11-5-17(30)18-20(26(11)19-14(22)3-2-4-15(19)23)16(24)6-25-21(18)32-10-13(29)9-31-8-12(28)7-27/h2-6,12-13,27-29H,7-10H2,1H3.
What are the key properties of 8-chloro-1-(2,6-dichlorophenyl)-5-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-methyl-1,6-naphthyridin-4-one?
8-chloro-1-(2,6-dichlorophenyl)-5-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-methyl-1,6-naphthyridin-4-one has a molecular weight of 503.77 g/mol, XLogP of 2.76, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-(2,6-dichlorophenyl)-5-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]-2-methyl-1,6-naphthyridin-4-one is sourced from PubChem (CID 134453171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).