2-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-1,6-naphthyridine-4-carboxylic acid

C20H16N2O4 — CID 90947456

IUPAC2-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-1,6-naphthyridine-4-carboxylic acid
SMILESO=C(O)c1cc(C2=COC=C(CC3=CC=CCC3)O2)nc2ccncc12
InChIInChI=1S/C20H16N2O4/c23-20(24)15-9-18(22-17-6-7-21-10-16(15)17)19-12-25-11-14(26-19)8-13-4-2-1-3-5-13/h1-2,4,6-7,9-12H,3,5,8H2,(H,23,24)
InChIKeyBDLGODNBBVXHJC-UHFFFAOYSA-N
MW348.36 g/mol
LogP4.18
Rot. Bonds4

About 2-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-1,6-naphthyridine-4-carboxylic acid

2-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-1,6-naphthyridine-4-carboxylic acid (PubChem CID 90947456) has the molecular formula C20H16N2O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is 2-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-1,6-naphthyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-1,6-naphthyridine-4-carboxylic acid
PubChem CID90947456
Molecular FormulaC20H16N2O4
Molecular Weight348.36 g/mol
Exact Mass348.11
IUPAC Name2-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-1,6-naphthyridine-4-carboxylic acid
SMILESO=C(O)c1cc(C2=COC=C(CC3=CC=CCC3)O2)nc2ccncc12
InChIInChI=1S/C20H16N2O4/c23-20(24)15-9-18(22-17-6-7-21-10-16(15)17)19-12-25-11-14(26-19)8-13-4-2-1-3-5-13/h1-2,4,6-7,9-12H,3,5,8H2,(H,23,24)
InChIKeyBDLGODNBBVXHJC-UHFFFAOYSA-N
XLogP4.18
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-1,6-naphthyridine-4-carboxylic acid?
The IUPAC name of 2-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-1,6-naphthyridine-4-carboxylic acid (CID 90947456) is 2-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-1,6-naphthyridine-4-carboxylic acid.
What is the SMILES notation for 2-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-1,6-naphthyridine-4-carboxylic acid?
The canonical SMILES for 2-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-1,6-naphthyridine-4-carboxylic acid is O=C(O)c1cc(C2=COC=C(CC3=CC=CCC3)O2)nc2ccncc12.
What is the InChIKey of 2-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-1,6-naphthyridine-4-carboxylic acid?
The InChIKey is BDLGODNBBVXHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4/c23-20(24)15-9-18(22-17-6-7-21-10-16(15)17)19-12-25-11-14(26-19)8-13-4-2-1-3-5-13/h1-2,4,6-7,9-12H,3,5,8H2,(H,23,24).
What are the key properties of 2-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-1,6-naphthyridine-4-carboxylic acid?
2-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-1,6-naphthyridine-4-carboxylic acid has a molecular weight of 348.36 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]-1,6-naphthyridine-4-carboxylic acid is sourced from PubChem (CID 90947456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).