7-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

C20H15ClO5 — CID 982422

IUPAC7-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESO=c1oc2cc(OCc3cc4c(cc3Cl)OCO4)ccc2c2c1CCC2
InChIInChI=1S/C20H15ClO5/c21-16-8-19-18(24-10-25-19)6-11(16)9-23-12-4-5-14-13-2-1-3-15(13)20(22)26-17(14)7-12/h4-8H,1-3,9-10H2
InChIKeyVVYFHKMNUQFARP-UHFFFAOYSA-N
MW370.79 g/mol
LogP4.24
Rot. Bonds3

About 7-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one

7-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (PubChem CID 982422) has the molecular formula C20H15ClO5 and a molecular weight of 370.79 g/mol. Its IUPAC name is 7-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.

Molecular Properties

Compound Name7-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
PubChem CID982422
Molecular FormulaC20H15ClO5
Molecular Weight370.79 g/mol
Exact Mass370.06
IUPAC Name7-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
SMILESO=c1oc2cc(OCc3cc4c(cc3Cl)OCO4)ccc2c2c1CCC2
InChIInChI=1S/C20H15ClO5/c21-16-8-19-18(24-10-25-19)6-11(16)9-23-12-4-5-14-13-2-1-3-15(13)20(22)26-17(14)7-12/h4-8H,1-3,9-10H2
InChIKeyVVYFHKMNUQFARP-UHFFFAOYSA-N
XLogP4.24
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.79
LogP ≤ 54.24
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 7-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The IUPAC name of 7-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one (CID 982422) is 7-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one.
What is the SMILES notation for 7-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The canonical SMILES for 7-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is O=c1oc2cc(OCc3cc4c(cc3Cl)OCO4)ccc2c2c1CCC2.
What is the InChIKey of 7-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
The InChIKey is VVYFHKMNUQFARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClO5/c21-16-8-19-18(24-10-25-19)6-11(16)9-23-12-4-5-14-13-2-1-3-15(13)20(22)26-17(14)7-12/h4-8H,1-3,9-10H2.
What are the key properties of 7-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one?
7-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one has a molecular weight of 370.79 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]-2,3-dihydro-1H-cyclopenta[c]chromen-4-one is sourced from PubChem (CID 982422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).