1-[2,3-dichloro-4-[[2,3-dichloro-4-(3-methyl-2-oxobutyl)phenyl]methyl]phenyl]-3-methylbutan-2-one

C23H24Cl4O2 — CID 58425997

IUPAC1-[2,3-dichloro-4-[[2,3-dichloro-4-(3-methyl-2-oxobutyl)phenyl]methyl]phenyl]-3-methylbutan-2-one
SMILESCC(C)C(=O)Cc1ccc(Cc2ccc(CC(=O)C(C)C)c(Cl)c2Cl)c(Cl)c1Cl
InChIInChI=1S/C23H24Cl4O2/c1-12(2)18(28)10-16-7-5-14(20(24)22(16)26)9-15-6-8-17(23(27)21(15)25)11-19(29)13(3)4/h5-8,12-13H,9-11H2,1-4H3
InChIKeyVLMVBCUITDOIAR-UHFFFAOYSA-N
MW474.26 g/mol
LogP7.43
Rot. Bonds8

About 1-[2,3-dichloro-4-[[2,3-dichloro-4-(3-methyl-2-oxobutyl)phenyl]methyl]phenyl]-3-methylbutan-2-one

1-[2,3-dichloro-4-[[2,3-dichloro-4-(3-methyl-2-oxobutyl)phenyl]methyl]phenyl]-3-methylbutan-2-one (PubChem CID 58425997) has the molecular formula C23H24Cl4O2 and a molecular weight of 474.26 g/mol. Its IUPAC name is 1-[2,3-dichloro-4-[[2,3-dichloro-4-(3-methyl-2-oxobutyl)phenyl]methyl]phenyl]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[2,3-dichloro-4-[[2,3-dichloro-4-(3-methyl-2-oxobutyl)phenyl]methyl]phenyl]-3-methylbutan-2-one
PubChem CID58425997
Molecular FormulaC23H24Cl4O2
Molecular Weight474.26 g/mol
Exact Mass472.05
IUPAC Name1-[2,3-dichloro-4-[[2,3-dichloro-4-(3-methyl-2-oxobutyl)phenyl]methyl]phenyl]-3-methylbutan-2-one
SMILESCC(C)C(=O)Cc1ccc(Cc2ccc(CC(=O)C(C)C)c(Cl)c2Cl)c(Cl)c1Cl
InChIInChI=1S/C23H24Cl4O2/c1-12(2)18(28)10-16-7-5-14(20(24)22(16)26)9-15-6-8-17(23(27)21(15)25)11-19(29)13(3)4/h5-8,12-13H,9-11H2,1-4H3
InChIKeyVLMVBCUITDOIAR-UHFFFAOYSA-N
XLogP7.43
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.26
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2,3-dichloro-4-[[2,3-dichloro-4-(3-methyl-2-oxobutyl)phenyl]methyl]phenyl]-3-methylbutan-2-one?
The IUPAC name of 1-[2,3-dichloro-4-[[2,3-dichloro-4-(3-methyl-2-oxobutyl)phenyl]methyl]phenyl]-3-methylbutan-2-one (CID 58425997) is 1-[2,3-dichloro-4-[[2,3-dichloro-4-(3-methyl-2-oxobutyl)phenyl]methyl]phenyl]-3-methylbutan-2-one.
What is the SMILES notation for 1-[2,3-dichloro-4-[[2,3-dichloro-4-(3-methyl-2-oxobutyl)phenyl]methyl]phenyl]-3-methylbutan-2-one?
The canonical SMILES for 1-[2,3-dichloro-4-[[2,3-dichloro-4-(3-methyl-2-oxobutyl)phenyl]methyl]phenyl]-3-methylbutan-2-one is CC(C)C(=O)Cc1ccc(Cc2ccc(CC(=O)C(C)C)c(Cl)c2Cl)c(Cl)c1Cl.
What is the InChIKey of 1-[2,3-dichloro-4-[[2,3-dichloro-4-(3-methyl-2-oxobutyl)phenyl]methyl]phenyl]-3-methylbutan-2-one?
The InChIKey is VLMVBCUITDOIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl4O2/c1-12(2)18(28)10-16-7-5-14(20(24)22(16)26)9-15-6-8-17(23(27)21(15)25)11-19(29)13(3)4/h5-8,12-13H,9-11H2,1-4H3.
What are the key properties of 1-[2,3-dichloro-4-[[2,3-dichloro-4-(3-methyl-2-oxobutyl)phenyl]methyl]phenyl]-3-methylbutan-2-one?
1-[2,3-dichloro-4-[[2,3-dichloro-4-(3-methyl-2-oxobutyl)phenyl]methyl]phenyl]-3-methylbutan-2-one has a molecular weight of 474.26 g/mol, XLogP of 7.43, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,3-dichloro-4-[[2,3-dichloro-4-(3-methyl-2-oxobutyl)phenyl]methyl]phenyl]-3-methylbutan-2-one is sourced from PubChem (CID 58425997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).