bis(4-butyl-2,3,5-trichloro-6-methylphenyl)methanone

C23H24Cl6O — CID 87274893

IUPACbis(4-butyl-2,3,5-trichloro-6-methylphenyl)methanone
SMILESCCCCc1c(Cl)c(C)c(C(=O)c2c(C)c(Cl)c(CCCC)c(Cl)c2Cl)c(Cl)c1Cl
InChIInChI=1S/C23H24Cl6O/c1-5-7-9-13-17(24)11(3)15(21(28)19(13)26)23(30)16-12(4)18(25)14(10-8-6-2)20(27)22(16)29/h5-10H2,1-4H3
InChIKeyCFUKEPCNUAICNF-UHFFFAOYSA-N
MW529.16 g/mol
LogP10.14
Rot. Bonds8

About bis(4-butyl-2,3,5-trichloro-6-methylphenyl)methanone

bis(4-butyl-2,3,5-trichloro-6-methylphenyl)methanone (PubChem CID 87274893) has the molecular formula C23H24Cl6O and a molecular weight of 529.16 g/mol. Its IUPAC name is bis(4-butyl-2,3,5-trichloro-6-methylphenyl)methanone.

Molecular Properties

Compound Namebis(4-butyl-2,3,5-trichloro-6-methylphenyl)methanone
PubChem CID87274893
Molecular FormulaC23H24Cl6O
Molecular Weight529.16 g/mol
Exact Mass526.00
IUPAC Namebis(4-butyl-2,3,5-trichloro-6-methylphenyl)methanone
SMILESCCCCc1c(Cl)c(C)c(C(=O)c2c(C)c(Cl)c(CCCC)c(Cl)c2Cl)c(Cl)c1Cl
InChIInChI=1S/C23H24Cl6O/c1-5-7-9-13-17(24)11(3)15(21(28)19(13)26)23(30)16-12(4)18(25)14(10-8-6-2)20(27)22(16)29/h5-10H2,1-4H3
InChIKeyCFUKEPCNUAICNF-UHFFFAOYSA-N
XLogP10.14
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.16
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(4-butyl-2,3,5-trichloro-6-methylphenyl)methanone?
The IUPAC name of bis(4-butyl-2,3,5-trichloro-6-methylphenyl)methanone (CID 87274893) is bis(4-butyl-2,3,5-trichloro-6-methylphenyl)methanone.
What is the SMILES notation for bis(4-butyl-2,3,5-trichloro-6-methylphenyl)methanone?
The canonical SMILES for bis(4-butyl-2,3,5-trichloro-6-methylphenyl)methanone is CCCCc1c(Cl)c(C)c(C(=O)c2c(C)c(Cl)c(CCCC)c(Cl)c2Cl)c(Cl)c1Cl.
What is the InChIKey of bis(4-butyl-2,3,5-trichloro-6-methylphenyl)methanone?
The InChIKey is CFUKEPCNUAICNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl6O/c1-5-7-9-13-17(24)11(3)15(21(28)19(13)26)23(30)16-12(4)18(25)14(10-8-6-2)20(27)22(16)29/h5-10H2,1-4H3.
What are the key properties of bis(4-butyl-2,3,5-trichloro-6-methylphenyl)methanone?
bis(4-butyl-2,3,5-trichloro-6-methylphenyl)methanone has a molecular weight of 529.16 g/mol, XLogP of 10.14, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-butyl-2,3,5-trichloro-6-methylphenyl)methanone is sourced from PubChem (CID 87274893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).