1-(2,4-dichloro-5-fluorophenyl)-2-[(2,4-difluorophenyl)iminomethyl]-1-hydroxypent-1-en-3-one

C18H12Cl2F3NO2 — CID 152744903

IUPAC1-(2,4-dichloro-5-fluorophenyl)-2-[(2,4-difluorophenyl)iminomethyl]-1-hydroxypent-1-en-3-one
SMILESCCC(=O)C(/C=N/c1ccc(F)cc1F)=C(O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C18H12Cl2F3NO2/c1-2-17(25)11(8-24-16-4-3-9(21)5-15(16)23)18(26)10-6-14(22)13(20)7-12(10)19/h3-8,26H,2H2,1H3/b18-11?,24-8+
InChIKeyMKXZPNSVJQHCDX-YFKREWPISA-N
MW402.20 g/mol
LogP6.06
Rot. Bonds5

About 1-(2,4-dichloro-5-fluorophenyl)-2-[(2,4-difluorophenyl)iminomethyl]-1-hydroxypent-1-en-3-one

1-(2,4-dichloro-5-fluorophenyl)-2-[(2,4-difluorophenyl)iminomethyl]-1-hydroxypent-1-en-3-one (PubChem CID 152744903) has the molecular formula C18H12Cl2F3NO2 and a molecular weight of 402.20 g/mol. Its IUPAC name is 1-(2,4-dichloro-5-fluorophenyl)-2-[(2,4-difluorophenyl)iminomethyl]-1-hydroxypent-1-en-3-one.

Molecular Properties

Compound Name1-(2,4-dichloro-5-fluorophenyl)-2-[(2,4-difluorophenyl)iminomethyl]-1-hydroxypent-1-en-3-one
PubChem CID152744903
Molecular FormulaC18H12Cl2F3NO2
Molecular Weight402.20 g/mol
Exact Mass401.02
IUPAC Name1-(2,4-dichloro-5-fluorophenyl)-2-[(2,4-difluorophenyl)iminomethyl]-1-hydroxypent-1-en-3-one
SMILESCCC(=O)C(/C=N/c1ccc(F)cc1F)=C(O)c1cc(F)c(Cl)cc1Cl
InChIInChI=1S/C18H12Cl2F3NO2/c1-2-17(25)11(8-24-16-4-3-9(21)5-15(16)23)18(26)10-6-14(22)13(20)7-12(10)19/h3-8,26H,2H2,1H3/b18-11?,24-8+
InChIKeyMKXZPNSVJQHCDX-YFKREWPISA-N
XLogP6.06
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.20
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(3-bromo-2,4,5-trifluorophenyl)-2-[(2,4-difluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate
CID 149163279
ethyl 3-(2,4-dichloro-5-fluorophenyl)-2-(ethyliminomethyl)-3-hydroxyprop-2-enoate
CID 171370185
(E)-2-[(2,4-difluorophenyl)iminomethyl]-3-hydroxy-3-(3,4,6-trifluoro-2-methylphenyl)prop-2-enoic acid
CID 135613035
1-(2-chloro-4-fluorophenyl)propan-1-one
CID 19009630
ethyl 3-(4-bromo-2-chlorophenyl)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate
CID 149163520
methyl (Z)-3-(3-chloro-6,7-difluoronaphthalen-2-yl)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxyprop-2-enoate
CID 135624465
ethyl (Z)-3-(2,6-dichloro-5-fluoro-3-pyridinyl)-2-[(3-fluoro-4-pyridinyl)iminomethyl]-3-hydroxyprop-2-enoate
CID 135518665
ethyl (Z)-2-[(4-chloro-2-fluorophenyl)iminomethyl]-3-hydroxy-4-methylhex-2-enoate
CID 176977131
ethyl (Z)-2-[(4-fluorophenyl)iminomethyl]-3-hydroxy-3-(2,4,5-trifluorophenyl)prop-2-enoate
CID 135543663
2,4-dichloro-N-ethyl-5-fluorobenzamide
CID 60664980
sodium 2,4-dichloro-5-fluorobenzoate
CID 154641666
sodium;2,4-dichloro-5-fluorobenzoic acid;hydride
CID 174763775

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichloro-5-fluorophenyl)-2-[(2,4-difluorophenyl)iminomethyl]-1-hydroxypent-1-en-3-one?
The IUPAC name of 1-(2,4-dichloro-5-fluorophenyl)-2-[(2,4-difluorophenyl)iminomethyl]-1-hydroxypent-1-en-3-one (CID 152744903) is 1-(2,4-dichloro-5-fluorophenyl)-2-[(2,4-difluorophenyl)iminomethyl]-1-hydroxypent-1-en-3-one.
What is the SMILES notation for 1-(2,4-dichloro-5-fluorophenyl)-2-[(2,4-difluorophenyl)iminomethyl]-1-hydroxypent-1-en-3-one?
The canonical SMILES for 1-(2,4-dichloro-5-fluorophenyl)-2-[(2,4-difluorophenyl)iminomethyl]-1-hydroxypent-1-en-3-one is CCC(=O)C(/C=N/c1ccc(F)cc1F)=C(O)c1cc(F)c(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichloro-5-fluorophenyl)-2-[(2,4-difluorophenyl)iminomethyl]-1-hydroxypent-1-en-3-one?
The InChIKey is MKXZPNSVJQHCDX-YFKREWPISA-N. The full InChI is InChI=1S/C18H12Cl2F3NO2/c1-2-17(25)11(8-24-16-4-3-9(21)5-15(16)23)18(26)10-6-14(22)13(20)7-12(10)19/h3-8,26H,2H2,1H3/b18-11?,24-8+.
What are the key properties of 1-(2,4-dichloro-5-fluorophenyl)-2-[(2,4-difluorophenyl)iminomethyl]-1-hydroxypent-1-en-3-one?
1-(2,4-dichloro-5-fluorophenyl)-2-[(2,4-difluorophenyl)iminomethyl]-1-hydroxypent-1-en-3-one has a molecular weight of 402.20 g/mol, XLogP of 6.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichloro-5-fluorophenyl)-2-[(2,4-difluorophenyl)iminomethyl]-1-hydroxypent-1-en-3-one is sourced from PubChem (CID 152744903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).