[3-(2,3-dihydroxypropoxy)phenyl] 7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

C25H23F3N2O5 — CID 67173469

IUPAC[3-(2,3-dihydroxypropoxy)phenyl] 7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESO=C(Oc1cccc(OCC(O)CO)c1)N1CCCc2ccc(-c3cccc(C(F)(F)F)c3)nc21
InChIInChI=1S/C25H23F3N2O5/c26-25(27,28)18-6-1-4-17(12-18)22-10-9-16-5-3-11-30(23(16)29-22)24(33)35-21-8-2-7-20(13-21)34-15-19(32)14-31/h1-2,4,6-10,12-13,19,31-32H,3,5,11,14-15H2
InChIKeyQEBCSCJQWWQJCZ-UHFFFAOYSA-N
MW488.46 g/mol
LogP4.45
Rot. Bonds6

About [3-(2,3-dihydroxypropoxy)phenyl] 7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

[3-(2,3-dihydroxypropoxy)phenyl] 7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (PubChem CID 67173469) has the molecular formula C25H23F3N2O5 and a molecular weight of 488.46 g/mol. Its IUPAC name is [3-(2,3-dihydroxypropoxy)phenyl] 7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.

Molecular Properties

Compound Name[3-(2,3-dihydroxypropoxy)phenyl] 7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
PubChem CID67173469
Molecular FormulaC25H23F3N2O5
Molecular Weight488.46 g/mol
Exact Mass488.16
IUPAC Name[3-(2,3-dihydroxypropoxy)phenyl] 7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESO=C(Oc1cccc(OCC(O)CO)c1)N1CCCc2ccc(-c3cccc(C(F)(F)F)c3)nc21
InChIInChI=1S/C25H23F3N2O5/c26-25(27,28)18-6-1-4-17(12-18)22-10-9-16-5-3-11-30(23(16)29-22)24(33)35-21-8-2-7-20(13-21)34-15-19(32)14-31/h1-2,4,6-10,12-13,19,31-32H,3,5,11,14-15H2
InChIKeyQEBCSCJQWWQJCZ-UHFFFAOYSA-N
XLogP4.45
TPSA92.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.46
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-(2,3-dihydroxypropoxy)phenyl] 7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The IUPAC name of [3-(2,3-dihydroxypropoxy)phenyl] 7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (CID 67173469) is [3-(2,3-dihydroxypropoxy)phenyl] 7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.
What is the SMILES notation for [3-(2,3-dihydroxypropoxy)phenyl] 7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The canonical SMILES for [3-(2,3-dihydroxypropoxy)phenyl] 7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is O=C(Oc1cccc(OCC(O)CO)c1)N1CCCc2ccc(-c3cccc(C(F)(F)F)c3)nc21.
What is the InChIKey of [3-(2,3-dihydroxypropoxy)phenyl] 7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The InChIKey is QEBCSCJQWWQJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O5/c26-25(27,28)18-6-1-4-17(12-18)22-10-9-16-5-3-11-30(23(16)29-22)24(33)35-21-8-2-7-20(13-21)34-15-19(32)14-31/h1-2,4,6-10,12-13,19,31-32H,3,5,11,14-15H2.
What are the key properties of [3-(2,3-dihydroxypropoxy)phenyl] 7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
[3-(2,3-dihydroxypropoxy)phenyl] 7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate has a molecular weight of 488.46 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3-dihydroxypropoxy)phenyl] 7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is sourced from PubChem (CID 67173469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).