(7-methyl-5-naphthalen-2-yl-2-oxo-5H-pyrano[4,3-f][1,3]benzoxazol-1-yl) perchlorate

C21H14ClNO7 — CID 88880224

IUPAC(7-methyl-5-naphthalen-2-yl-2-oxo-5H-pyrano[4,3-f][1,3]benzoxazol-1-yl) perchlorate
SMILESCC1=Cc2cc3c(cc2C(c2ccc4ccccc4c2)O1)oc(=O)n3O[Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C21H14ClNO7/c1-12-8-16-10-18-19(29-21(24)23(18)30-22(25,26)27)11-17(16)20(28-12)15-7-6-13-4-2-3-5-14(13)9-15/h2-11,20H,1H3
InChIKeyQCJGOMZAOGXSTA-UHFFFAOYSA-N
MW427.80 g/mol
LogP0.55
Rot. Bonds3

About (7-methyl-5-naphthalen-2-yl-2-oxo-5H-pyrano[4,3-f][1,3]benzoxazol-1-yl) perchlorate

(7-methyl-5-naphthalen-2-yl-2-oxo-5H-pyrano[4,3-f][1,3]benzoxazol-1-yl) perchlorate (PubChem CID 88880224) has the molecular formula C21H14ClNO7 and a molecular weight of 427.80 g/mol. Its IUPAC name is (7-methyl-5-naphthalen-2-yl-2-oxo-5H-pyrano[4,3-f][1,3]benzoxazol-1-yl) perchlorate.

Molecular Properties

Compound Name(7-methyl-5-naphthalen-2-yl-2-oxo-5H-pyrano[4,3-f][1,3]benzoxazol-1-yl) perchlorate
PubChem CID88880224
Molecular FormulaC21H14ClNO7
Molecular Weight427.80 g/mol
Exact Mass427.05
IUPAC Name(7-methyl-5-naphthalen-2-yl-2-oxo-5H-pyrano[4,3-f][1,3]benzoxazol-1-yl) perchlorate
SMILESCC1=Cc2cc3c(cc2C(c2ccc4ccccc4c2)O1)oc(=O)n3O[Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C21H14ClNO7/c1-12-8-16-10-18-19(29-21(24)23(18)30-22(25,26)27)11-17(16)20(28-12)15-7-6-13-4-2-3-5-14(13)9-15/h2-11,20H,1H3
InChIKeyQCJGOMZAOGXSTA-UHFFFAOYSA-N
XLogP0.55
TPSA122.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.80
LogP ≤ 50.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (7-methyl-5-naphthalen-2-yl-2-oxo-5H-pyrano[4,3-f][1,3]benzoxazol-1-yl) perchlorate?
The IUPAC name of (7-methyl-5-naphthalen-2-yl-2-oxo-5H-pyrano[4,3-f][1,3]benzoxazol-1-yl) perchlorate (CID 88880224) is (7-methyl-5-naphthalen-2-yl-2-oxo-5H-pyrano[4,3-f][1,3]benzoxazol-1-yl) perchlorate.
What is the SMILES notation for (7-methyl-5-naphthalen-2-yl-2-oxo-5H-pyrano[4,3-f][1,3]benzoxazol-1-yl) perchlorate?
The canonical SMILES for (7-methyl-5-naphthalen-2-yl-2-oxo-5H-pyrano[4,3-f][1,3]benzoxazol-1-yl) perchlorate is CC1=Cc2cc3c(cc2C(c2ccc4ccccc4c2)O1)oc(=O)n3O[Cl+3]([O-])([O-])[O-].
What is the InChIKey of (7-methyl-5-naphthalen-2-yl-2-oxo-5H-pyrano[4,3-f][1,3]benzoxazol-1-yl) perchlorate?
The InChIKey is QCJGOMZAOGXSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClNO7/c1-12-8-16-10-18-19(29-21(24)23(18)30-22(25,26)27)11-17(16)20(28-12)15-7-6-13-4-2-3-5-14(13)9-15/h2-11,20H,1H3.
What are the key properties of (7-methyl-5-naphthalen-2-yl-2-oxo-5H-pyrano[4,3-f][1,3]benzoxazol-1-yl) perchlorate?
(7-methyl-5-naphthalen-2-yl-2-oxo-5H-pyrano[4,3-f][1,3]benzoxazol-1-yl) perchlorate has a molecular weight of 427.80 g/mol, XLogP of 0.55, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-5-naphthalen-2-yl-2-oxo-5H-pyrano[4,3-f][1,3]benzoxazol-1-yl) perchlorate is sourced from PubChem (CID 88880224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).