4-chloro-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]chromen-2-one

C25H25ClO6 — CID 121409860

IUPAC4-chloro-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]chromen-2-one
SMILESO=c1oc2ccc(OC3CCCCO3)cc2c(Cl)c1-c1cccc(OC2CCCCO2)c1
InChIInChI=1S/C25H25ClO6/c26-24-19-15-18(31-22-9-2-4-13-29-22)10-11-20(19)32-25(27)23(24)16-6-5-7-17(14-16)30-21-8-1-3-12-28-21/h5-7,10-11,14-15,21-22H,1-4,8-9,12-13H2
InChIKeyPEDSLXCXGMGSCU-UHFFFAOYSA-N
MW456.92 g/mol
LogP5.92
Rot. Bonds5

About 4-chloro-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]chromen-2-one

4-chloro-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]chromen-2-one (PubChem CID 121409860) has the molecular formula C25H25ClO6 and a molecular weight of 456.92 g/mol. Its IUPAC name is 4-chloro-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]chromen-2-one.

Molecular Properties

Compound Name4-chloro-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]chromen-2-one
PubChem CID121409860
Molecular FormulaC25H25ClO6
Molecular Weight456.92 g/mol
Exact Mass456.13
IUPAC Name4-chloro-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]chromen-2-one
SMILESO=c1oc2ccc(OC3CCCCO3)cc2c(Cl)c1-c1cccc(OC2CCCCO2)c1
InChIInChI=1S/C25H25ClO6/c26-24-19-15-18(31-22-9-2-4-13-29-22)10-11-20(19)32-25(27)23(24)16-6-5-7-17(14-16)30-21-8-1-3-12-28-21/h5-7,10-11,14-15,21-22H,1-4,8-9,12-13H2
InChIKeyPEDSLXCXGMGSCU-UHFFFAOYSA-N
XLogP5.92
TPSA67.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.92
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]chromen-2-one?
The IUPAC name of 4-chloro-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]chromen-2-one (CID 121409860) is 4-chloro-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]chromen-2-one.
What is the SMILES notation for 4-chloro-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]chromen-2-one?
The canonical SMILES for 4-chloro-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]chromen-2-one is O=c1oc2ccc(OC3CCCCO3)cc2c(Cl)c1-c1cccc(OC2CCCCO2)c1.
What is the InChIKey of 4-chloro-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]chromen-2-one?
The InChIKey is PEDSLXCXGMGSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClO6/c26-24-19-15-18(31-22-9-2-4-13-29-22)10-11-20(19)32-25(27)23(24)16-6-5-7-17(14-16)30-21-8-1-3-12-28-21/h5-7,10-11,14-15,21-22H,1-4,8-9,12-13H2.
What are the key properties of 4-chloro-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]chromen-2-one?
4-chloro-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]chromen-2-one has a molecular weight of 456.92 g/mol, XLogP of 5.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]chromen-2-one is sourced from PubChem (CID 121409860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).