1-bromo-4-chloro-2-fluorobenzene;ethyl 2-(4-chloro-2-fluorophenyl)-2-oxoacetate;ethyl 3,3-dichloro-2-(4-chloro-2-fluorophenyl)prop-2-enoate

C27H19BrCl5F3O5 — CID 158904024

IUPAC1-bromo-4-chloro-2-fluorobenzene;ethyl 2-(4-chloro-2-fluorophenyl)-2-oxoacetate;ethyl 3,3-dichloro-2-(4-chloro-2-fluorophenyl)prop-2-enoate
SMILESCCOC(=O)C(=C(Cl)Cl)c1ccc(Cl)cc1F.CCOC(=O)C(=O)c1ccc(Cl)cc1F.Fc1cc(Cl)ccc1Br
InChIInChI=1S/C11H8Cl3FO2.C10H8ClFO3.C6H3BrClF/c1-2-17-11(16)9(10(13)14)7-4-3-6(12)5-8(7)15;1-2-15-10(14)9(13)7-4-3-6(11)5-8(7)12;7-5-2-1-4(8)3-6(5)9/h3-5H,2H2,1H3;3-5H,2H2,1H3;1-3H
InChIKeyJFUSIPHZPXLYEZ-UHFFFAOYSA-N
MW737.61 g/mol
LogP9.65
Rot. Bonds6

About 1-bromo-4-chloro-2-fluorobenzene;ethyl 2-(4-chloro-2-fluorophenyl)-2-oxoacetate;ethyl 3,3-dichloro-2-(4-chloro-2-fluorophenyl)prop-2-enoate

1-bromo-4-chloro-2-fluorobenzene;ethyl 2-(4-chloro-2-fluorophenyl)-2-oxoacetate;ethyl 3,3-dichloro-2-(4-chloro-2-fluorophenyl)prop-2-enoate (PubChem CID 158904024) has the molecular formula C27H19BrCl5F3O5 and a molecular weight of 737.61 g/mol. Its IUPAC name is 1-bromo-4-chloro-2-fluorobenzene;ethyl 2-(4-chloro-2-fluorophenyl)-2-oxoacetate;ethyl 3,3-dichloro-2-(4-chloro-2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name1-bromo-4-chloro-2-fluorobenzene;ethyl 2-(4-chloro-2-fluorophenyl)-2-oxoacetate;ethyl 3,3-dichloro-2-(4-chloro-2-fluorophenyl)prop-2-enoate
PubChem CID158904024
Molecular FormulaC27H19BrCl5F3O5
Molecular Weight737.61 g/mol
Exact Mass733.88
IUPAC Name1-bromo-4-chloro-2-fluorobenzene;ethyl 2-(4-chloro-2-fluorophenyl)-2-oxoacetate;ethyl 3,3-dichloro-2-(4-chloro-2-fluorophenyl)prop-2-enoate
SMILESCCOC(=O)C(=C(Cl)Cl)c1ccc(Cl)cc1F.CCOC(=O)C(=O)c1ccc(Cl)cc1F.Fc1cc(Cl)ccc1Br
InChIInChI=1S/C11H8Cl3FO2.C10H8ClFO3.C6H3BrClF/c1-2-17-11(16)9(10(13)14)7-4-3-6(12)5-8(7)15;1-2-15-10(14)9(13)7-4-3-6(11)5-8(7)12;7-5-2-1-4(8)3-6(5)9/h3-5H,2H2,1H3;3-5H,2H2,1H3;1-3H
InChIKeyJFUSIPHZPXLYEZ-UHFFFAOYSA-N
XLogP9.65
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.61
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(4-bromo-2-fluorophenyl)-2-oxoacetate
CID 24722240
ethyl 2-(2,4-difluorophenyl)-2-oxoacetate
CID 24722254
ethyl 3,3-dichloro-2-(2,4-difluoro-5-methylphenyl)prop-2-enoate
CID 118684300
ethyl 2-(4-bromo-2-fluoro-3-methylphenyl)-2-oxoacetate
CID 117466629
ethyl 2-(3-bromo-2-chloro-6-fluorophenyl)-2-oxoacetate
CID 117494256
ethyl 2-(5-chloro-2-iodophenyl)-2-oxoacetate
CID 139220418
methyl 5-chloro-2-(2-ethoxy-2-oxoacetyl)benzoate
CID 146010455
ethyl 2-(4-bromo-3-fluorophenyl)prop-2-enoate
CID 141270822
ethyl 2-[5-chloro-2-fluoro-3-(methoxymethyl)phenyl]-2-oxoacetate
CID 117439111
ethyl 2-(4-fluoronaphthalen-1-yl)-2-oxoacetate
CID 22475340
ethyl 2-(2-chloro-3,6-difluorophenyl)-2-oxoacetate
CID 117374756
ethyl (3S)-3-amino-3-(2-bromo-5-chlorophenyl)-2-fluoropropanoate
CID 171247647

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-chloro-2-fluorobenzene;ethyl 2-(4-chloro-2-fluorophenyl)-2-oxoacetate;ethyl 3,3-dichloro-2-(4-chloro-2-fluorophenyl)prop-2-enoate?
The IUPAC name of 1-bromo-4-chloro-2-fluorobenzene;ethyl 2-(4-chloro-2-fluorophenyl)-2-oxoacetate;ethyl 3,3-dichloro-2-(4-chloro-2-fluorophenyl)prop-2-enoate (CID 158904024) is 1-bromo-4-chloro-2-fluorobenzene;ethyl 2-(4-chloro-2-fluorophenyl)-2-oxoacetate;ethyl 3,3-dichloro-2-(4-chloro-2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for 1-bromo-4-chloro-2-fluorobenzene;ethyl 2-(4-chloro-2-fluorophenyl)-2-oxoacetate;ethyl 3,3-dichloro-2-(4-chloro-2-fluorophenyl)prop-2-enoate?
The canonical SMILES for 1-bromo-4-chloro-2-fluorobenzene;ethyl 2-(4-chloro-2-fluorophenyl)-2-oxoacetate;ethyl 3,3-dichloro-2-(4-chloro-2-fluorophenyl)prop-2-enoate is CCOC(=O)C(=C(Cl)Cl)c1ccc(Cl)cc1F.CCOC(=O)C(=O)c1ccc(Cl)cc1F.Fc1cc(Cl)ccc1Br.
What is the InChIKey of 1-bromo-4-chloro-2-fluorobenzene;ethyl 2-(4-chloro-2-fluorophenyl)-2-oxoacetate;ethyl 3,3-dichloro-2-(4-chloro-2-fluorophenyl)prop-2-enoate?
The InChIKey is JFUSIPHZPXLYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl3FO2.C10H8ClFO3.C6H3BrClF/c1-2-17-11(16)9(10(13)14)7-4-3-6(12)5-8(7)15;1-2-15-10(14)9(13)7-4-3-6(11)5-8(7)12;7-5-2-1-4(8)3-6(5)9/h3-5H,2H2,1H3;3-5H,2H2,1H3;1-3H.
What are the key properties of 1-bromo-4-chloro-2-fluorobenzene;ethyl 2-(4-chloro-2-fluorophenyl)-2-oxoacetate;ethyl 3,3-dichloro-2-(4-chloro-2-fluorophenyl)prop-2-enoate?
1-bromo-4-chloro-2-fluorobenzene;ethyl 2-(4-chloro-2-fluorophenyl)-2-oxoacetate;ethyl 3,3-dichloro-2-(4-chloro-2-fluorophenyl)prop-2-enoate has a molecular weight of 737.61 g/mol, XLogP of 9.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-chloro-2-fluorobenzene;ethyl 2-(4-chloro-2-fluorophenyl)-2-oxoacetate;ethyl 3,3-dichloro-2-(4-chloro-2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 158904024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).