(3-naphthalen-2-yloxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl) pyridine-4-carboxylate

C25H21NO5 — CID 78222250

IUPAC(3-naphthalen-2-yloxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl) pyridine-4-carboxylate
SMILESO=C(OC1CCC2C(=O)C(Oc3ccc4ccccc4c3)=COC2C1)c1ccncc1
InChIInChI=1S/C25H21NO5/c27-24-21-8-7-20(31-25(28)17-9-11-26-12-10-17)14-22(21)29-15-23(24)30-19-6-5-16-3-1-2-4-18(16)13-19/h1-6,9-13,15,20-22H,7-8,14H2
InChIKeyHVJRJMIBGYVBLD-UHFFFAOYSA-N
MW415.45 g/mol
LogP4.45
Rot. Bonds4

About (3-naphthalen-2-yloxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl) pyridine-4-carboxylate

(3-naphthalen-2-yloxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl) pyridine-4-carboxylate (PubChem CID 78222250) has the molecular formula C25H21NO5 and a molecular weight of 415.45 g/mol. Its IUPAC name is (3-naphthalen-2-yloxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl) pyridine-4-carboxylate.

Molecular Properties

Compound Name(3-naphthalen-2-yloxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl) pyridine-4-carboxylate
PubChem CID78222250
Molecular FormulaC25H21NO5
Molecular Weight415.45 g/mol
Exact Mass415.14
IUPAC Name(3-naphthalen-2-yloxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl) pyridine-4-carboxylate
SMILESO=C(OC1CCC2C(=O)C(Oc3ccc4ccccc4c3)=COC2C1)c1ccncc1
InChIInChI=1S/C25H21NO5/c27-24-21-8-7-20(31-25(28)17-9-11-26-12-10-17)14-22(21)29-15-23(24)30-19-6-5-16-3-1-2-4-18(16)13-19/h1-6,9-13,15,20-22H,7-8,14H2
InChIKeyHVJRJMIBGYVBLD-UHFFFAOYSA-N
XLogP4.45
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3-naphthalen-2-yloxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl) pyridine-4-carboxylate?
The IUPAC name of (3-naphthalen-2-yloxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl) pyridine-4-carboxylate (CID 78222250) is (3-naphthalen-2-yloxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl) pyridine-4-carboxylate.
What is the SMILES notation for (3-naphthalen-2-yloxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl) pyridine-4-carboxylate?
The canonical SMILES for (3-naphthalen-2-yloxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl) pyridine-4-carboxylate is O=C(OC1CCC2C(=O)C(Oc3ccc4ccccc4c3)=COC2C1)c1ccncc1.
What is the InChIKey of (3-naphthalen-2-yloxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl) pyridine-4-carboxylate?
The InChIKey is HVJRJMIBGYVBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO5/c27-24-21-8-7-20(31-25(28)17-9-11-26-12-10-17)14-22(21)29-15-23(24)30-19-6-5-16-3-1-2-4-18(16)13-19/h1-6,9-13,15,20-22H,7-8,14H2.
What are the key properties of (3-naphthalen-2-yloxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl) pyridine-4-carboxylate?
(3-naphthalen-2-yloxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl) pyridine-4-carboxylate has a molecular weight of 415.45 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-naphthalen-2-yloxy-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl) pyridine-4-carboxylate is sourced from PubChem (CID 78222250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).