3-[2-chloro-5-(4-chlorophenyl)phenyl]-8-(trifluoromethyl)azecane-2,4-dione

C22H20Cl2F3NO2 — CID 123614323

IUPAC3-[2-chloro-5-(4-chlorophenyl)phenyl]-8-(trifluoromethyl)azecane-2,4-dione
SMILESO=C1CCCC(C(F)(F)F)CCNC(=O)C1c1cc(-c2ccc(Cl)cc2)ccc1Cl
InChIInChI=1S/C22H20Cl2F3NO2/c23-16-7-4-13(5-8-16)14-6-9-18(24)17(12-14)20-19(29)3-1-2-15(22(25,26)27)10-11-28-21(20)30/h4-9,12,15,20H,1-3,10-11H2,(H,28,30)
InChIKeyNOLHCQYODFVZDR-UHFFFAOYSA-N
MW458.31 g/mol
LogP6.18
Rot. Bonds2

About 3-[2-chloro-5-(4-chlorophenyl)phenyl]-8-(trifluoromethyl)azecane-2,4-dione

3-[2-chloro-5-(4-chlorophenyl)phenyl]-8-(trifluoromethyl)azecane-2,4-dione (PubChem CID 123614323) has the molecular formula C22H20Cl2F3NO2 and a molecular weight of 458.31 g/mol. Its IUPAC name is 3-[2-chloro-5-(4-chlorophenyl)phenyl]-8-(trifluoromethyl)azecane-2,4-dione.

Molecular Properties

Compound Name3-[2-chloro-5-(4-chlorophenyl)phenyl]-8-(trifluoromethyl)azecane-2,4-dione
PubChem CID123614323
Molecular FormulaC22H20Cl2F3NO2
Molecular Weight458.31 g/mol
Exact Mass457.08
IUPAC Name3-[2-chloro-5-(4-chlorophenyl)phenyl]-8-(trifluoromethyl)azecane-2,4-dione
SMILESO=C1CCCC(C(F)(F)F)CCNC(=O)C1c1cc(-c2ccc(Cl)cc2)ccc1Cl
InChIInChI=1S/C22H20Cl2F3NO2/c23-16-7-4-13(5-8-16)14-6-9-18(24)17(12-14)20-19(29)3-1-2-15(22(25,26)27)10-11-28-21(20)30/h4-9,12,15,20H,1-3,10-11H2,(H,28,30)
InChIKeyNOLHCQYODFVZDR-UHFFFAOYSA-N
XLogP6.18
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.31
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-[[2,6-dichloro-4-[4-(trifluoromethyl)phenyl]phenyl]methyl]pyrrolidin-2-one
CID 141331270
3-[2-chloro-5-(3,4-difluorophenyl)phenyl]-8-methoxy-1-azaspiro[4.5]decane-2,4-dione
CID 77242693
3-[5-(4-chlorophenyl)-2-methylphenyl]-6,6-dimethylpiperidine-2,4-dione
CID 123475658
2-[2-chloro-5-(4-chlorophenyl)phenyl]-11-methyl-9,12-dioxa-4-azadispiro[4.2.48.25]tetradecane-1,3-dione
CID 123689759
3-[(4-chlorophenyl)methyl]pyrrolidin-2-one;N-propan-2-ylpropan-2-amine
CID 160505997
2-(2,4-dichlorophenyl)cyclopentan-1-one
CID 130164346
3-[(5-chloro-2-fluorophenyl)methyl]pyrrolidin-2-one
CID 103052236
2,5-dichloro-N-[4-(trifluoromethyl)cyclohexyl]aniline
CID 64754843
[7-(4-chlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl] carbamate
CID 175568823
1-chloro-4-(4-chloro-3-cyclohexylphenyl)-2-cyclohexylbenzene
CID 19787051
N-benzyl-4-chloro-N-[2-oxo-5-(trifluoromethyl)azepan-3-yl]benzenesulfonamide
CID 141137778
3-[(2-chloro-5-fluorophenyl)methyl]pyrrolidin-2-one
CID 102622038

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-5-(4-chlorophenyl)phenyl]-8-(trifluoromethyl)azecane-2,4-dione?
The IUPAC name of 3-[2-chloro-5-(4-chlorophenyl)phenyl]-8-(trifluoromethyl)azecane-2,4-dione (CID 123614323) is 3-[2-chloro-5-(4-chlorophenyl)phenyl]-8-(trifluoromethyl)azecane-2,4-dione.
What is the SMILES notation for 3-[2-chloro-5-(4-chlorophenyl)phenyl]-8-(trifluoromethyl)azecane-2,4-dione?
The canonical SMILES for 3-[2-chloro-5-(4-chlorophenyl)phenyl]-8-(trifluoromethyl)azecane-2,4-dione is O=C1CCCC(C(F)(F)F)CCNC(=O)C1c1cc(-c2ccc(Cl)cc2)ccc1Cl.
What is the InChIKey of 3-[2-chloro-5-(4-chlorophenyl)phenyl]-8-(trifluoromethyl)azecane-2,4-dione?
The InChIKey is NOLHCQYODFVZDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2F3NO2/c23-16-7-4-13(5-8-16)14-6-9-18(24)17(12-14)20-19(29)3-1-2-15(22(25,26)27)10-11-28-21(20)30/h4-9,12,15,20H,1-3,10-11H2,(H,28,30).
What are the key properties of 3-[2-chloro-5-(4-chlorophenyl)phenyl]-8-(trifluoromethyl)azecane-2,4-dione?
3-[2-chloro-5-(4-chlorophenyl)phenyl]-8-(trifluoromethyl)azecane-2,4-dione has a molecular weight of 458.31 g/mol, XLogP of 6.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-5-(4-chlorophenyl)phenyl]-8-(trifluoromethyl)azecane-2,4-dione is sourced from PubChem (CID 123614323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).