3-(2,5-dichloro-3,4-dimethoxyphenyl)-1-(3-fluorophenyl)prop-2-en-1-one

C17H13Cl2FO3 — CID 137379039

IUPAC3-(2,5-dichloro-3,4-dimethoxyphenyl)-1-(3-fluorophenyl)prop-2-en-1-one
SMILESCOc1c(Cl)cc(C=CC(=O)c2cccc(F)c2)c(Cl)c1OC
InChIInChI=1S/C17H13Cl2FO3/c1-22-16-13(18)9-11(15(19)17(16)23-2)6-7-14(21)10-4-3-5-12(20)8-10/h3-9H,1-2H3
InChIKeyXXPGKPOBIVOAEZ-UHFFFAOYSA-N
MW355.19 g/mol
LogP5.05
Rot. Bonds5

About 3-(2,5-dichloro-3,4-dimethoxyphenyl)-1-(3-fluorophenyl)prop-2-en-1-one

3-(2,5-dichloro-3,4-dimethoxyphenyl)-1-(3-fluorophenyl)prop-2-en-1-one (PubChem CID 137379039) has the molecular formula C17H13Cl2FO3 and a molecular weight of 355.19 g/mol. Its IUPAC name is 3-(2,5-dichloro-3,4-dimethoxyphenyl)-1-(3-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(2,5-dichloro-3,4-dimethoxyphenyl)-1-(3-fluorophenyl)prop-2-en-1-one
PubChem CID137379039
Molecular FormulaC17H13Cl2FO3
Molecular Weight355.19 g/mol
Exact Mass354.02
IUPAC Name3-(2,5-dichloro-3,4-dimethoxyphenyl)-1-(3-fluorophenyl)prop-2-en-1-one
SMILESCOc1c(Cl)cc(C=CC(=O)c2cccc(F)c2)c(Cl)c1OC
InChIInChI=1S/C17H13Cl2FO3/c1-22-16-13(18)9-11(15(19)17(16)23-2)6-7-14(21)10-4-3-5-12(20)8-10/h3-9H,1-2H3
InChIKeyXXPGKPOBIVOAEZ-UHFFFAOYSA-N
XLogP5.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.19
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2,5-difluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 52643172
(E)-3-(2-chloro-5-nitrophenyl)-1-(3-fluorophenyl)prop-2-en-1-one
CID 35863944
1-(3,4-dichlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
CID 5063512
(E)-3-(4-chloro-2,3-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 134884858
1-(3-chlorophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 84855155
(E)-1-(3-chloro-4-fluorophenyl)-3-(2-methoxyphenyl)prop-2-en-1-one
CID 47241616
(E)-3-(2-chloro-6-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 8857147
(E)-3-(3,4-dichloro-2-methoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 134884916
3-(2-chloro-7-methylquinolin-3-yl)-1-(3-fluorophenyl)prop-2-en-1-one
CID 91941254
3-(2,4-dichlorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 78541367
(E)-3-(2,4-dichlorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 7784056
3-(4-fluorophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 2880774

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dichloro-3,4-dimethoxyphenyl)-1-(3-fluorophenyl)prop-2-en-1-one?
The IUPAC name of 3-(2,5-dichloro-3,4-dimethoxyphenyl)-1-(3-fluorophenyl)prop-2-en-1-one (CID 137379039) is 3-(2,5-dichloro-3,4-dimethoxyphenyl)-1-(3-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(2,5-dichloro-3,4-dimethoxyphenyl)-1-(3-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for 3-(2,5-dichloro-3,4-dimethoxyphenyl)-1-(3-fluorophenyl)prop-2-en-1-one is COc1c(Cl)cc(C=CC(=O)c2cccc(F)c2)c(Cl)c1OC.
What is the InChIKey of 3-(2,5-dichloro-3,4-dimethoxyphenyl)-1-(3-fluorophenyl)prop-2-en-1-one?
The InChIKey is XXPGKPOBIVOAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2FO3/c1-22-16-13(18)9-11(15(19)17(16)23-2)6-7-14(21)10-4-3-5-12(20)8-10/h3-9H,1-2H3.
What are the key properties of 3-(2,5-dichloro-3,4-dimethoxyphenyl)-1-(3-fluorophenyl)prop-2-en-1-one?
3-(2,5-dichloro-3,4-dimethoxyphenyl)-1-(3-fluorophenyl)prop-2-en-1-one has a molecular weight of 355.19 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dichloro-3,4-dimethoxyphenyl)-1-(3-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 137379039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).