3-[5-(4-chlorophenyl)-2-methylphenyl]-4a-methyl-6,7,8,8a-tetrahydro-5H-chromene-2,4-dione

C23H23ClO3 — CID 90697503

IUPAC3-[5-(4-chlorophenyl)-2-methylphenyl]-4a-methyl-6,7,8,8a-tetrahydro-5H-chromene-2,4-dione
SMILESCc1ccc(-c2ccc(Cl)cc2)cc1C1C(=O)OC2CCCCC2(C)C1=O
InChIInChI=1S/C23H23ClO3/c1-14-6-7-16(15-8-10-17(24)11-9-15)13-18(14)20-21(25)23(2)12-4-3-5-19(23)27-22(20)26/h6-11,13,19-20H,3-5,12H2,1-2H3
InChIKeyLCISMGQTUYANPE-UHFFFAOYSA-N
MW382.89 g/mol
LogP5.47
Rot. Bonds2

About 3-[5-(4-chlorophenyl)-2-methylphenyl]-4a-methyl-6,7,8,8a-tetrahydro-5H-chromene-2,4-dione

3-[5-(4-chlorophenyl)-2-methylphenyl]-4a-methyl-6,7,8,8a-tetrahydro-5H-chromene-2,4-dione (PubChem CID 90697503) has the molecular formula C23H23ClO3 and a molecular weight of 382.89 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)-2-methylphenyl]-4a-methyl-6,7,8,8a-tetrahydro-5H-chromene-2,4-dione.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)-2-methylphenyl]-4a-methyl-6,7,8,8a-tetrahydro-5H-chromene-2,4-dione
PubChem CID90697503
Molecular FormulaC23H23ClO3
Molecular Weight382.89 g/mol
Exact Mass382.13
IUPAC Name3-[5-(4-chlorophenyl)-2-methylphenyl]-4a-methyl-6,7,8,8a-tetrahydro-5H-chromene-2,4-dione
SMILESCc1ccc(-c2ccc(Cl)cc2)cc1C1C(=O)OC2CCCCC2(C)C1=O
InChIInChI=1S/C23H23ClO3/c1-14-6-7-16(15-8-10-17(24)11-9-15)13-18(14)20-21(25)23(2)12-4-3-5-19(23)27-22(20)26/h6-11,13,19-20H,3-5,12H2,1-2H3
InChIKeyLCISMGQTUYANPE-UHFFFAOYSA-N
XLogP5.47
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.89
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)-2-methylphenyl]-4a-methyl-6,7,8,8a-tetrahydro-5H-chromene-2,4-dione?
The IUPAC name of 3-[5-(4-chlorophenyl)-2-methylphenyl]-4a-methyl-6,7,8,8a-tetrahydro-5H-chromene-2,4-dione (CID 90697503) is 3-[5-(4-chlorophenyl)-2-methylphenyl]-4a-methyl-6,7,8,8a-tetrahydro-5H-chromene-2,4-dione.
What is the SMILES notation for 3-[5-(4-chlorophenyl)-2-methylphenyl]-4a-methyl-6,7,8,8a-tetrahydro-5H-chromene-2,4-dione?
The canonical SMILES for 3-[5-(4-chlorophenyl)-2-methylphenyl]-4a-methyl-6,7,8,8a-tetrahydro-5H-chromene-2,4-dione is Cc1ccc(-c2ccc(Cl)cc2)cc1C1C(=O)OC2CCCCC2(C)C1=O.
What is the InChIKey of 3-[5-(4-chlorophenyl)-2-methylphenyl]-4a-methyl-6,7,8,8a-tetrahydro-5H-chromene-2,4-dione?
The InChIKey is LCISMGQTUYANPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClO3/c1-14-6-7-16(15-8-10-17(24)11-9-15)13-18(14)20-21(25)23(2)12-4-3-5-19(23)27-22(20)26/h6-11,13,19-20H,3-5,12H2,1-2H3.
What are the key properties of 3-[5-(4-chlorophenyl)-2-methylphenyl]-4a-methyl-6,7,8,8a-tetrahydro-5H-chromene-2,4-dione?
3-[5-(4-chlorophenyl)-2-methylphenyl]-4a-methyl-6,7,8,8a-tetrahydro-5H-chromene-2,4-dione has a molecular weight of 382.89 g/mol, XLogP of 5.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)-2-methylphenyl]-4a-methyl-6,7,8,8a-tetrahydro-5H-chromene-2,4-dione is sourced from PubChem (CID 90697503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).