5-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-4,7-dimethylchromen-2-one

C19H15ClO5 — CID 1307220

IUPAC5-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-4,7-dimethylchromen-2-one
SMILESCc1cc(OCc2cc3c(cc2Cl)OCO3)c2c(C)cc(=O)oc2c1
InChIInChI=1S/C19H15ClO5/c1-10-3-16(19-11(2)5-18(21)25-17(19)4-10)22-8-12-6-14-15(7-13(12)20)24-9-23-14/h3-7H,8-9H2,1-2H3
InChIKeyIOWRZONBLOYOQS-UHFFFAOYSA-N
MW358.78 g/mol
LogP4.37
Rot. Bonds3

About 5-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-4,7-dimethylchromen-2-one

5-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-4,7-dimethylchromen-2-one (PubChem CID 1307220) has the molecular formula C19H15ClO5 and a molecular weight of 358.78 g/mol. Its IUPAC name is 5-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-4,7-dimethylchromen-2-one.

Molecular Properties

Compound Name5-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-4,7-dimethylchromen-2-one
PubChem CID1307220
Molecular FormulaC19H15ClO5
Molecular Weight358.78 g/mol
Exact Mass358.06
IUPAC Name5-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-4,7-dimethylchromen-2-one
SMILESCc1cc(OCc2cc3c(cc2Cl)OCO3)c2c(C)cc(=O)oc2c1
InChIInChI=1S/C19H15ClO5/c1-10-3-16(19-11(2)5-18(21)25-17(19)4-10)22-8-12-6-14-15(7-13(12)20)24-9-23-14/h3-7H,8-9H2,1-2H3
InChIKeyIOWRZONBLOYOQS-UHFFFAOYSA-N
XLogP4.37
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.78
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-4,7-dimethylchromen-2-one?
The IUPAC name of 5-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-4,7-dimethylchromen-2-one (CID 1307220) is 5-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-4,7-dimethylchromen-2-one.
What is the SMILES notation for 5-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-4,7-dimethylchromen-2-one?
The canonical SMILES for 5-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-4,7-dimethylchromen-2-one is Cc1cc(OCc2cc3c(cc2Cl)OCO3)c2c(C)cc(=O)oc2c1.
What is the InChIKey of 5-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-4,7-dimethylchromen-2-one?
The InChIKey is IOWRZONBLOYOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClO5/c1-10-3-16(19-11(2)5-18(21)25-17(19)4-10)22-8-12-6-14-15(7-13(12)20)24-9-23-14/h3-7H,8-9H2,1-2H3.
What are the key properties of 5-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-4,7-dimethylchromen-2-one?
5-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-4,7-dimethylchromen-2-one has a molecular weight of 358.78 g/mol, XLogP of 4.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-4,7-dimethylchromen-2-one is sourced from PubChem (CID 1307220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).