8,8-bis[3-chloro-5-(2,2-difluoropropanoyl)-4-methylphenyl]-2,2-difluorooct-7-en-3-one

C28H26Cl2F6O3 — CID 20590791

IUPAC8,8-bis[3-chloro-5-(2,2-difluoropropanoyl)-4-methylphenyl]-2,2-difluorooct-7-en-3-one
SMILESCc1c(Cl)cc(C(=CCCCC(=O)C(C)(F)F)c2cc(Cl)c(C)c(C(=O)C(C)(F)F)c2)cc1C(=O)C(C)(F)F
InChIInChI=1S/C28H26Cl2F6O3/c1-14-19(24(38)27(4,33)34)10-16(12-21(14)29)18(8-6-7-9-23(37)26(3,31)32)17-11-20(15(2)22(30)13-17)25(39)28(5,35)36/h8,10-13H,6-7,9H2,1-5H3
InChIKeySICCSVJOBDCMEG-UHFFFAOYSA-N
MW595.41 g/mol
LogP9.11
Rot. Bonds11

About 8,8-bis[3-chloro-5-(2,2-difluoropropanoyl)-4-methylphenyl]-2,2-difluorooct-7-en-3-one

8,8-bis[3-chloro-5-(2,2-difluoropropanoyl)-4-methylphenyl]-2,2-difluorooct-7-en-3-one (PubChem CID 20590791) has the molecular formula C28H26Cl2F6O3 and a molecular weight of 595.41 g/mol. Its IUPAC name is 8,8-bis[3-chloro-5-(2,2-difluoropropanoyl)-4-methylphenyl]-2,2-difluorooct-7-en-3-one.

Molecular Properties

Compound Name8,8-bis[3-chloro-5-(2,2-difluoropropanoyl)-4-methylphenyl]-2,2-difluorooct-7-en-3-one
PubChem CID20590791
Molecular FormulaC28H26Cl2F6O3
Molecular Weight595.41 g/mol
Exact Mass594.12
IUPAC Name8,8-bis[3-chloro-5-(2,2-difluoropropanoyl)-4-methylphenyl]-2,2-difluorooct-7-en-3-one
SMILESCc1c(Cl)cc(C(=CCCCC(=O)C(C)(F)F)c2cc(Cl)c(C)c(C(=O)C(C)(F)F)c2)cc1C(=O)C(C)(F)F
InChIInChI=1S/C28H26Cl2F6O3/c1-14-19(24(38)27(4,33)34)10-16(12-21(14)29)18(8-6-7-9-23(37)26(3,31)32)17-11-20(15(2)22(30)13-17)25(39)28(5,35)36/h8,10-13H,6-7,9H2,1-5H3
InChIKeySICCSVJOBDCMEG-UHFFFAOYSA-N
XLogP9.11
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.41
LogP ≤ 59.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8,8-bis[3-chloro-5-(2,2-difluoropropanoyl)-4-methylphenyl]-2,2-difluorooct-7-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Chloro-2-methylanthraquinone
CID 8509
[2,6-Dichloro-4-(trifluoromethyl)phenyl]phenylmethanone
CID 569433
4,5-Dichloroanthracen-9(10H)-one
CID 429888
(2-Chlorophenyl)-[2-[3-(trifluoromethyl)phenyl]phenyl]methanone
CID 145989563
4-(2,5-Dichloro-phenyl)-[1,2]naphthoquinone
CID 13545019
8-Chlorochimaphilin
CID 10376193
4,5-dichloro-10-[(4-methylphenyl)methyl]-10H-anthracen-9-one
CID 49844730
4,5-dichloro-10-[[4-(trifluoromethyl)phenyl]methyl]-10H-anthracen-9-one
CID 49844731
2-Chloro-2',4'-dimethylchalcone
CID 5709470
(E)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2-naphthyl)prop-2-en-1-one
CID 56945756
3-[4-(3,5-Dichlorophenyl)-3-(trifluoromethyl)phenyl]pentan-2-one
CID 172449745
(3R)-3-(3-chlorophenyl)-4,4,4-trifluoro-1-phenylbutan-1-one
CID 101843760

Frequently Asked Questions

What is the IUPAC name of 8,8-bis[3-chloro-5-(2,2-difluoropropanoyl)-4-methylphenyl]-2,2-difluorooct-7-en-3-one?
The IUPAC name of 8,8-bis[3-chloro-5-(2,2-difluoropropanoyl)-4-methylphenyl]-2,2-difluorooct-7-en-3-one (CID 20590791) is 8,8-bis[3-chloro-5-(2,2-difluoropropanoyl)-4-methylphenyl]-2,2-difluorooct-7-en-3-one.
What is the SMILES notation for 8,8-bis[3-chloro-5-(2,2-difluoropropanoyl)-4-methylphenyl]-2,2-difluorooct-7-en-3-one?
The canonical SMILES for 8,8-bis[3-chloro-5-(2,2-difluoropropanoyl)-4-methylphenyl]-2,2-difluorooct-7-en-3-one is Cc1c(Cl)cc(C(=CCCCC(=O)C(C)(F)F)c2cc(Cl)c(C)c(C(=O)C(C)(F)F)c2)cc1C(=O)C(C)(F)F.
What is the InChIKey of 8,8-bis[3-chloro-5-(2,2-difluoropropanoyl)-4-methylphenyl]-2,2-difluorooct-7-en-3-one?
The InChIKey is SICCSVJOBDCMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2F6O3/c1-14-19(24(38)27(4,33)34)10-16(12-21(14)29)18(8-6-7-9-23(37)26(3,31)32)17-11-20(15(2)22(30)13-17)25(39)28(5,35)36/h8,10-13H,6-7,9H2,1-5H3.
What are the key properties of 8,8-bis[3-chloro-5-(2,2-difluoropropanoyl)-4-methylphenyl]-2,2-difluorooct-7-en-3-one?
8,8-bis[3-chloro-5-(2,2-difluoropropanoyl)-4-methylphenyl]-2,2-difluorooct-7-en-3-one has a molecular weight of 595.41 g/mol, XLogP of 9.11, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-bis[3-chloro-5-(2,2-difluoropropanoyl)-4-methylphenyl]-2,2-difluorooct-7-en-3-one is sourced from PubChem (CID 20590791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).