(3S)-3-(4-chlorophenyl)-3-(2-phenylmethoxyethyl)isochromene-1,4-dione

C24H19ClO4 — CID 71541009

IUPAC(3S)-3-(4-chlorophenyl)-3-(2-phenylmethoxyethyl)isochromene-1,4-dione
SMILESO=C1O[C@@](CCOCc2ccccc2)(c2ccc(Cl)cc2)C(=O)c2ccccc21
InChIInChI=1S/C24H19ClO4/c25-19-12-10-18(11-13-19)24(14-15-28-16-17-6-2-1-3-7-17)22(26)20-8-4-5-9-21(20)23(27)29-24/h1-13H,14-16H2/t24-/m0/s1
InChIKeyRVUAGDSBYDXJAK-DEOSSOPVSA-N
MW406.87 g/mol
LogP5.20
Rot. Bonds6

About (3S)-3-(4-chlorophenyl)-3-(2-phenylmethoxyethyl)isochromene-1,4-dione

(3S)-3-(4-chlorophenyl)-3-(2-phenylmethoxyethyl)isochromene-1,4-dione (PubChem CID 71541009) has the molecular formula C24H19ClO4 and a molecular weight of 406.87 g/mol. Its IUPAC name is (3S)-3-(4-chlorophenyl)-3-(2-phenylmethoxyethyl)isochromene-1,4-dione.

Molecular Properties

Compound Name(3S)-3-(4-chlorophenyl)-3-(2-phenylmethoxyethyl)isochromene-1,4-dione
PubChem CID71541009
Molecular FormulaC24H19ClO4
Molecular Weight406.87 g/mol
Exact Mass406.10
IUPAC Name(3S)-3-(4-chlorophenyl)-3-(2-phenylmethoxyethyl)isochromene-1,4-dione
SMILESO=C1O[C@@](CCOCc2ccccc2)(c2ccc(Cl)cc2)C(=O)c2ccccc21
InChIInChI=1S/C24H19ClO4/c25-19-12-10-18(11-13-19)24(14-15-28-16-17-6-2-1-3-7-17)22(26)20-8-4-5-9-21(20)23(27)29-24/h1-13H,14-16H2/t24-/m0/s1
InChIKeyRVUAGDSBYDXJAK-DEOSSOPVSA-N
XLogP5.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.87
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chlorophenyl)-3-(2-phenylmethoxyethyl)isochromene-1,4-dione?
The IUPAC name of (3S)-3-(4-chlorophenyl)-3-(2-phenylmethoxyethyl)isochromene-1,4-dione (CID 71541009) is (3S)-3-(4-chlorophenyl)-3-(2-phenylmethoxyethyl)isochromene-1,4-dione.
What is the SMILES notation for (3S)-3-(4-chlorophenyl)-3-(2-phenylmethoxyethyl)isochromene-1,4-dione?
The canonical SMILES for (3S)-3-(4-chlorophenyl)-3-(2-phenylmethoxyethyl)isochromene-1,4-dione is O=C1O[C@@](CCOCc2ccccc2)(c2ccc(Cl)cc2)C(=O)c2ccccc21.
What is the InChIKey of (3S)-3-(4-chlorophenyl)-3-(2-phenylmethoxyethyl)isochromene-1,4-dione?
The InChIKey is RVUAGDSBYDXJAK-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H19ClO4/c25-19-12-10-18(11-13-19)24(14-15-28-16-17-6-2-1-3-7-17)22(26)20-8-4-5-9-21(20)23(27)29-24/h1-13H,14-16H2/t24-/m0/s1.
What are the key properties of (3S)-3-(4-chlorophenyl)-3-(2-phenylmethoxyethyl)isochromene-1,4-dione?
(3S)-3-(4-chlorophenyl)-3-(2-phenylmethoxyethyl)isochromene-1,4-dione has a molecular weight of 406.87 g/mol, XLogP of 5.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chlorophenyl)-3-(2-phenylmethoxyethyl)isochromene-1,4-dione is sourced from PubChem (CID 71541009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).