2-(4-chlorophenyl)-8-methylpyrano[2,3-e][1,3]benzoxazol-6-one

C17H10ClNO3 — CID 12846987

IUPAC2-(4-chlorophenyl)-8-methylpyrano[2,3-e][1,3]benzoxazol-6-one
SMILESCc1cc(=O)c2ccc3oc(-c4ccc(Cl)cc4)nc3c2o1
InChIInChI=1S/C17H10ClNO3/c1-9-8-13(20)12-6-7-14-15(16(12)21-9)19-17(22-14)10-2-4-11(18)5-3-10/h2-8H,1H3
InChIKeyIXGQSKUCPWYFQY-UHFFFAOYSA-N
MW311.72 g/mol
LogP4.56
Rot. Bonds1

About 2-(4-chlorophenyl)-8-methylpyrano[2,3-e][1,3]benzoxazol-6-one

2-(4-chlorophenyl)-8-methylpyrano[2,3-e][1,3]benzoxazol-6-one (PubChem CID 12846987) has the molecular formula C17H10ClNO3 and a molecular weight of 311.72 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-8-methylpyrano[2,3-e][1,3]benzoxazol-6-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-8-methylpyrano[2,3-e][1,3]benzoxazol-6-one
PubChem CID12846987
Molecular FormulaC17H10ClNO3
Molecular Weight311.72 g/mol
Exact Mass311.03
IUPAC Name2-(4-chlorophenyl)-8-methylpyrano[2,3-e][1,3]benzoxazol-6-one
SMILESCc1cc(=O)c2ccc3oc(-c4ccc(Cl)cc4)nc3c2o1
InChIInChI=1S/C17H10ClNO3/c1-9-8-13(20)12-6-7-14-15(16(12)21-9)19-17(22-14)10-2-4-11(18)5-3-10/h2-8H,1H3
InChIKeyIXGQSKUCPWYFQY-UHFFFAOYSA-N
XLogP4.56
TPSA56.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.72
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-8-methylpyrano[2,3-e][1,3]benzoxazol-6-one?
The IUPAC name of 2-(4-chlorophenyl)-8-methylpyrano[2,3-e][1,3]benzoxazol-6-one (CID 12846987) is 2-(4-chlorophenyl)-8-methylpyrano[2,3-e][1,3]benzoxazol-6-one.
What is the SMILES notation for 2-(4-chlorophenyl)-8-methylpyrano[2,3-e][1,3]benzoxazol-6-one?
The canonical SMILES for 2-(4-chlorophenyl)-8-methylpyrano[2,3-e][1,3]benzoxazol-6-one is Cc1cc(=O)c2ccc3oc(-c4ccc(Cl)cc4)nc3c2o1.
What is the InChIKey of 2-(4-chlorophenyl)-8-methylpyrano[2,3-e][1,3]benzoxazol-6-one?
The InChIKey is IXGQSKUCPWYFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClNO3/c1-9-8-13(20)12-6-7-14-15(16(12)21-9)19-17(22-14)10-2-4-11(18)5-3-10/h2-8H,1H3.
What are the key properties of 2-(4-chlorophenyl)-8-methylpyrano[2,3-e][1,3]benzoxazol-6-one?
2-(4-chlorophenyl)-8-methylpyrano[2,3-e][1,3]benzoxazol-6-one has a molecular weight of 311.72 g/mol, XLogP of 4.56, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-8-methylpyrano[2,3-e][1,3]benzoxazol-6-one is sourced from PubChem (CID 12846987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).