(4-bromo-2-chloro-6-methylphenyl) (3S)-1-oxo-3,4-dihydroisochromene-3-carboxylate

C17H12BrClO4 — CID 7589530

IUPAC(4-bromo-2-chloro-6-methylphenyl) (3S)-1-oxo-3,4-dihydroisochromene-3-carboxylate
SMILESCc1cc(Br)cc(Cl)c1OC(=O)[C@@H]1Cc2ccccc2C(=O)O1
InChIInChI=1S/C17H12BrClO4/c1-9-6-11(18)8-13(19)15(9)23-17(21)14-7-10-4-2-3-5-12(10)16(20)22-14/h2-6,8,14H,7H2,1H3/t14-/m0/s1
InChIKeyMUZAQTZSAHBSNU-AWEZNQCLSA-N
MW395.64 g/mol
LogP4.10
Rot. Bonds2

About (4-bromo-2-chloro-6-methylphenyl) (3S)-1-oxo-3,4-dihydroisochromene-3-carboxylate

(4-bromo-2-chloro-6-methylphenyl) (3S)-1-oxo-3,4-dihydroisochromene-3-carboxylate (PubChem CID 7589530) has the molecular formula C17H12BrClO4 and a molecular weight of 395.64 g/mol. Its IUPAC name is (4-bromo-2-chloro-6-methylphenyl) (3S)-1-oxo-3,4-dihydroisochromene-3-carboxylate.

Molecular Properties

Compound Name(4-bromo-2-chloro-6-methylphenyl) (3S)-1-oxo-3,4-dihydroisochromene-3-carboxylate
PubChem CID7589530
Molecular FormulaC17H12BrClO4
Molecular Weight395.64 g/mol
Exact Mass393.96
IUPAC Name(4-bromo-2-chloro-6-methylphenyl) (3S)-1-oxo-3,4-dihydroisochromene-3-carboxylate
SMILESCc1cc(Br)cc(Cl)c1OC(=O)[C@@H]1Cc2ccccc2C(=O)O1
InChIInChI=1S/C17H12BrClO4/c1-9-6-11(18)8-13(19)15(9)23-17(21)14-7-10-4-2-3-5-12(10)16(20)22-14/h2-6,8,14H,7H2,1H3/t14-/m0/s1
InChIKeyMUZAQTZSAHBSNU-AWEZNQCLSA-N
XLogP4.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.64
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (4-bromo-2-chloro-6-methylphenyl) (3S)-1-oxo-3,4-dihydroisochromene-3-carboxylate?
The IUPAC name of (4-bromo-2-chloro-6-methylphenyl) (3S)-1-oxo-3,4-dihydroisochromene-3-carboxylate (CID 7589530) is (4-bromo-2-chloro-6-methylphenyl) (3S)-1-oxo-3,4-dihydroisochromene-3-carboxylate.
What is the SMILES notation for (4-bromo-2-chloro-6-methylphenyl) (3S)-1-oxo-3,4-dihydroisochromene-3-carboxylate?
The canonical SMILES for (4-bromo-2-chloro-6-methylphenyl) (3S)-1-oxo-3,4-dihydroisochromene-3-carboxylate is Cc1cc(Br)cc(Cl)c1OC(=O)[C@@H]1Cc2ccccc2C(=O)O1.
What is the InChIKey of (4-bromo-2-chloro-6-methylphenyl) (3S)-1-oxo-3,4-dihydroisochromene-3-carboxylate?
The InChIKey is MUZAQTZSAHBSNU-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H12BrClO4/c1-9-6-11(18)8-13(19)15(9)23-17(21)14-7-10-4-2-3-5-12(10)16(20)22-14/h2-6,8,14H,7H2,1H3/t14-/m0/s1.
What are the key properties of (4-bromo-2-chloro-6-methylphenyl) (3S)-1-oxo-3,4-dihydroisochromene-3-carboxylate?
(4-bromo-2-chloro-6-methylphenyl) (3S)-1-oxo-3,4-dihydroisochromene-3-carboxylate has a molecular weight of 395.64 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-chloro-6-methylphenyl) (3S)-1-oxo-3,4-dihydroisochromene-3-carboxylate is sourced from PubChem (CID 7589530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).