7-chloro-1-(2,3-dimethoxyphenyl)-1,4-dihydroisochromen-3-one

C17H15ClO4 — CID 59025478

IUPAC7-chloro-1-(2,3-dimethoxyphenyl)-1,4-dihydroisochromen-3-one
SMILESCOc1cccc(C2OC(=O)Cc3ccc(Cl)cc32)c1OC
InChIInChI=1S/C17H15ClO4/c1-20-14-5-3-4-12(17(14)21-2)16-13-9-11(18)7-6-10(13)8-15(19)22-16/h3-7,9,16H,8H2,1-2H3
InChIKeyUDJIWXJHIIPVIH-UHFFFAOYSA-N
MW318.76 g/mol
LogP3.55
Rot. Bonds3

About 7-chloro-1-(2,3-dimethoxyphenyl)-1,4-dihydroisochromen-3-one

7-chloro-1-(2,3-dimethoxyphenyl)-1,4-dihydroisochromen-3-one (PubChem CID 59025478) has the molecular formula C17H15ClO4 and a molecular weight of 318.76 g/mol. Its IUPAC name is 7-chloro-1-(2,3-dimethoxyphenyl)-1,4-dihydroisochromen-3-one.

Molecular Properties

Compound Name7-chloro-1-(2,3-dimethoxyphenyl)-1,4-dihydroisochromen-3-one
PubChem CID59025478
Molecular FormulaC17H15ClO4
Molecular Weight318.76 g/mol
Exact Mass318.07
IUPAC Name7-chloro-1-(2,3-dimethoxyphenyl)-1,4-dihydroisochromen-3-one
SMILESCOc1cccc(C2OC(=O)Cc3ccc(Cl)cc32)c1OC
InChIInChI=1S/C17H15ClO4/c1-20-14-5-3-4-12(17(14)21-2)16-13-9-11(18)7-6-10(13)8-15(19)22-16/h3-7,9,16H,8H2,1-2H3
InChIKeyUDJIWXJHIIPVIH-UHFFFAOYSA-N
XLogP3.55
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-(2,3-dimethoxyphenyl)-1,4-dihydroisochromen-3-one?
The IUPAC name of 7-chloro-1-(2,3-dimethoxyphenyl)-1,4-dihydroisochromen-3-one (CID 59025478) is 7-chloro-1-(2,3-dimethoxyphenyl)-1,4-dihydroisochromen-3-one.
What is the SMILES notation for 7-chloro-1-(2,3-dimethoxyphenyl)-1,4-dihydroisochromen-3-one?
The canonical SMILES for 7-chloro-1-(2,3-dimethoxyphenyl)-1,4-dihydroisochromen-3-one is COc1cccc(C2OC(=O)Cc3ccc(Cl)cc32)c1OC.
What is the InChIKey of 7-chloro-1-(2,3-dimethoxyphenyl)-1,4-dihydroisochromen-3-one?
The InChIKey is UDJIWXJHIIPVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO4/c1-20-14-5-3-4-12(17(14)21-2)16-13-9-11(18)7-6-10(13)8-15(19)22-16/h3-7,9,16H,8H2,1-2H3.
What are the key properties of 7-chloro-1-(2,3-dimethoxyphenyl)-1,4-dihydroisochromen-3-one?
7-chloro-1-(2,3-dimethoxyphenyl)-1,4-dihydroisochromen-3-one has a molecular weight of 318.76 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-(2,3-dimethoxyphenyl)-1,4-dihydroisochromen-3-one is sourced from PubChem (CID 59025478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).