3-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]benzo[c]chromen-6-one

C21H13ClO5 — CID 1332741

IUPAC3-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]benzo[c]chromen-6-one
SMILESO=c1oc2cc(OCc3cc4c(cc3Cl)OCO4)ccc2c2ccccc12
InChIInChI=1S/C21H13ClO5/c22-17-9-20-19(25-11-26-20)7-12(17)10-24-13-5-6-15-14-3-1-2-4-16(14)21(23)27-18(15)8-13/h1-9H,10-11H2
InChIKeyJROIQVHRWQVVJL-UHFFFAOYSA-N
MW380.78 g/mol
LogP4.91
Rot. Bonds3

About 3-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]benzo[c]chromen-6-one

3-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]benzo[c]chromen-6-one (PubChem CID 1332741) has the molecular formula C21H13ClO5 and a molecular weight of 380.78 g/mol. Its IUPAC name is 3-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]benzo[c]chromen-6-one.

Molecular Properties

Compound Name3-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]benzo[c]chromen-6-one
PubChem CID1332741
Molecular FormulaC21H13ClO5
Molecular Weight380.78 g/mol
Exact Mass380.05
IUPAC Name3-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]benzo[c]chromen-6-one
SMILESO=c1oc2cc(OCc3cc4c(cc3Cl)OCO4)ccc2c2ccccc12
InChIInChI=1S/C21H13ClO5/c22-17-9-20-19(25-11-26-20)7-12(17)10-24-13-5-6-15-14-3-1-2-4-16(14)21(23)27-18(15)8-13/h1-9H,10-11H2
InChIKeyJROIQVHRWQVVJL-UHFFFAOYSA-N
XLogP4.91
TPSA57.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.78
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-[(2-chlorophenyl)methoxy]benzo[c]chromen-6-one
CID 746170
3-phenylmethoxybenzo[c]chromen-6-one
CID 2787564
3-(2-chloroprop-2-enoxy)benzo[c]chromen-6-one
CID 806874
3-[(3-fluorophenyl)methoxy]benzo[c]chromen-6-one
CID 1121024
2-(6-oxobenzo[c]chromen-3-yl)oxyacetamide
CID 782946
3-(2-methylprop-2-enoxy)benzo[c]chromen-6-one
CID 721848
8-bromo-3-phenylmethoxybenzo[c]chromen-6-one
CID 164598270
3-[3-(4-benzylpiperazin-1-yl)propoxy]benzo[c]chromen-6-one;dihydrochloride
CID 90357517
N-benzyl-2-(6-oxobenzo[c]chromen-3-yl)oxyacetamide
CID 171617266
propan-2-yl 2-(6-oxobenzo[c]chromen-3-yl)oxyacetate
CID 701972
3-[2-(3a,4-dihydro-1,3-benzodioxol-5-yl)-2-oxoethoxy]benzo[c]chromen-6-one
CID 123262895
7-[(2-fluorophenyl)methoxy]-3,4-dimethylchromen-2-one
CID 744840

Frequently Asked Questions

What is the IUPAC name of 3-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]benzo[c]chromen-6-one?
The IUPAC name of 3-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]benzo[c]chromen-6-one (CID 1332741) is 3-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]benzo[c]chromen-6-one.
What is the SMILES notation for 3-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]benzo[c]chromen-6-one?
The canonical SMILES for 3-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]benzo[c]chromen-6-one is O=c1oc2cc(OCc3cc4c(cc3Cl)OCO4)ccc2c2ccccc12.
What is the InChIKey of 3-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]benzo[c]chromen-6-one?
The InChIKey is JROIQVHRWQVVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClO5/c22-17-9-20-19(25-11-26-20)7-12(17)10-24-13-5-6-15-14-3-1-2-4-16(14)21(23)27-18(15)8-13/h1-9H,10-11H2.
What are the key properties of 3-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]benzo[c]chromen-6-one?
3-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]benzo[c]chromen-6-one has a molecular weight of 380.78 g/mol, XLogP of 4.91, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-chloro-1,3-benzodioxol-5-yl)methoxy]benzo[c]chromen-6-one is sourced from PubChem (CID 1332741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).