(3R)-5-chloro-3-methyl-6-phenyl-3H-1-benzofuran-2-one

C15H11ClO2 — CID 124524772

IUPAC(3R)-5-chloro-3-methyl-6-phenyl-3H-1-benzofuran-2-one
SMILESC[C@H]1C(=O)Oc2cc(-c3ccccc3)c(Cl)cc21
InChIInChI=1S/C15H11ClO2/c1-9-11-7-13(16)12(8-14(11)18-15(9)17)10-5-3-2-4-6-10/h2-9H,1H3/t9-/m1/s1
InChIKeyAIEPDTSWOZHORN-SECBINFHSA-N
MW258.70 g/mol
LogP4.03
Rot. Bonds1

About (3R)-5-chloro-3-methyl-6-phenyl-3H-1-benzofuran-2-one

(3R)-5-chloro-3-methyl-6-phenyl-3H-1-benzofuran-2-one (PubChem CID 124524772) has the molecular formula C15H11ClO2 and a molecular weight of 258.70 g/mol. Its IUPAC name is (3R)-5-chloro-3-methyl-6-phenyl-3H-1-benzofuran-2-one.

Molecular Properties

Compound Name(3R)-5-chloro-3-methyl-6-phenyl-3H-1-benzofuran-2-one
PubChem CID124524772
Molecular FormulaC15H11ClO2
Molecular Weight258.70 g/mol
Exact Mass258.04
IUPAC Name(3R)-5-chloro-3-methyl-6-phenyl-3H-1-benzofuran-2-one
SMILESC[C@H]1C(=O)Oc2cc(-c3ccccc3)c(Cl)cc21
InChIInChI=1S/C15H11ClO2/c1-9-11-7-13(16)12(8-14(11)18-15(9)17)10-5-3-2-4-6-10/h2-9H,1H3/t9-/m1/s1
InChIKeyAIEPDTSWOZHORN-SECBINFHSA-N
XLogP4.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-5-chloro-3-methyl-6-phenyl-3H-1-benzofuran-2-one?
The IUPAC name of (3R)-5-chloro-3-methyl-6-phenyl-3H-1-benzofuran-2-one (CID 124524772) is (3R)-5-chloro-3-methyl-6-phenyl-3H-1-benzofuran-2-one.
What is the SMILES notation for (3R)-5-chloro-3-methyl-6-phenyl-3H-1-benzofuran-2-one?
The canonical SMILES for (3R)-5-chloro-3-methyl-6-phenyl-3H-1-benzofuran-2-one is C[C@H]1C(=O)Oc2cc(-c3ccccc3)c(Cl)cc21.
What is the InChIKey of (3R)-5-chloro-3-methyl-6-phenyl-3H-1-benzofuran-2-one?
The InChIKey is AIEPDTSWOZHORN-SECBINFHSA-N. The full InChI is InChI=1S/C15H11ClO2/c1-9-11-7-13(16)12(8-14(11)18-15(9)17)10-5-3-2-4-6-10/h2-9H,1H3/t9-/m1/s1.
What are the key properties of (3R)-5-chloro-3-methyl-6-phenyl-3H-1-benzofuran-2-one?
(3R)-5-chloro-3-methyl-6-phenyl-3H-1-benzofuran-2-one has a molecular weight of 258.70 g/mol, XLogP of 4.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-5-chloro-3-methyl-6-phenyl-3H-1-benzofuran-2-one is sourced from PubChem (CID 124524772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).