5-chloro-8-methyl-3-phenyl-3,4-dihydroisochromen-1-one

C16H13ClO2 — CID 114517375

IUPAC5-chloro-8-methyl-3-phenyl-3,4-dihydroisochromen-1-one
SMILESCc1ccc(Cl)c2c1C(=O)OC(c1ccccc1)C2
InChIInChI=1S/C16H13ClO2/c1-10-7-8-13(17)12-9-14(19-16(18)15(10)12)11-5-3-2-4-6-11/h2-8,14H,9H2,1H3
InChIKeyDMTHBCWOWNKFLU-UHFFFAOYSA-N
MW272.73 g/mol
LogP4.10
Rot. Bonds1

About 5-chloro-8-methyl-3-phenyl-3,4-dihydroisochromen-1-one

5-chloro-8-methyl-3-phenyl-3,4-dihydroisochromen-1-one (PubChem CID 114517375) has the molecular formula C16H13ClO2 and a molecular weight of 272.73 g/mol. Its IUPAC name is 5-chloro-8-methyl-3-phenyl-3,4-dihydroisochromen-1-one.

Molecular Properties

Compound Name5-chloro-8-methyl-3-phenyl-3,4-dihydroisochromen-1-one
PubChem CID114517375
Molecular FormulaC16H13ClO2
Molecular Weight272.73 g/mol
Exact Mass272.06
IUPAC Name5-chloro-8-methyl-3-phenyl-3,4-dihydroisochromen-1-one
SMILESCc1ccc(Cl)c2c1C(=O)OC(c1ccccc1)C2
InChIInChI=1S/C16H13ClO2/c1-10-7-8-13(17)12-9-14(19-16(18)15(10)12)11-5-3-2-4-6-11/h2-8,14H,9H2,1H3
InChIKeyDMTHBCWOWNKFLU-UHFFFAOYSA-N
XLogP4.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-8-methyl-3-phenyl-3,4-dihydroisochromen-1-one?
The IUPAC name of 5-chloro-8-methyl-3-phenyl-3,4-dihydroisochromen-1-one (CID 114517375) is 5-chloro-8-methyl-3-phenyl-3,4-dihydroisochromen-1-one.
What is the SMILES notation for 5-chloro-8-methyl-3-phenyl-3,4-dihydroisochromen-1-one?
The canonical SMILES for 5-chloro-8-methyl-3-phenyl-3,4-dihydroisochromen-1-one is Cc1ccc(Cl)c2c1C(=O)OC(c1ccccc1)C2.
What is the InChIKey of 5-chloro-8-methyl-3-phenyl-3,4-dihydroisochromen-1-one?
The InChIKey is DMTHBCWOWNKFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO2/c1-10-7-8-13(17)12-9-14(19-16(18)15(10)12)11-5-3-2-4-6-11/h2-8,14H,9H2,1H3.
What are the key properties of 5-chloro-8-methyl-3-phenyl-3,4-dihydroisochromen-1-one?
5-chloro-8-methyl-3-phenyl-3,4-dihydroisochromen-1-one has a molecular weight of 272.73 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-8-methyl-3-phenyl-3,4-dihydroisochromen-1-one is sourced from PubChem (CID 114517375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).