5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoyl chloride;ethyl 2-[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoyl]-3-oxobutanoate

C36H29Cl3F4O7 — CID 159830783

IUPAC5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoyl chloride;ethyl 2-[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoyl]-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)C(=O)c1cc(Cc2cccc(Cl)c2F)c(OC)cc1F.COc1cc(F)c(C(=O)Cl)cc1Cc1cccc(Cl)c1F
InChIInChI=1S/C21H19ClF2O5.C15H10Cl2F2O2/c1-4-29-21(27)18(11(2)25)20(26)14-9-13(17(28-3)10-16(14)23)8-12-6-5-7-15(22)19(12)24;1-21-13-7-12(18)10(15(17)20)6-9(13)5-8-3-2-4-11(16)14(8)19/h5-7,9-10,18H,4,8H2,1-3H3;2-4,6-7H,5H2,1H3
InChIKeyNNKZEFRJAXPLJJ-UHFFFAOYSA-N
MW755.97 g/mol
LogP8.77
Rot. Bonds12

About 5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoyl chloride;ethyl 2-[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoyl]-3-oxobutanoate

5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoyl chloride;ethyl 2-[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoyl]-3-oxobutanoate (PubChem CID 159830783) has the molecular formula C36H29Cl3F4O7 and a molecular weight of 755.97 g/mol. Its IUPAC name is 5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoyl chloride;ethyl 2-[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoyl]-3-oxobutanoate.

Molecular Properties

Compound Name5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoyl chloride;ethyl 2-[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoyl]-3-oxobutanoate
PubChem CID159830783
Molecular FormulaC36H29Cl3F4O7
Molecular Weight755.97 g/mol
Exact Mass754.09
IUPAC Name5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoyl chloride;ethyl 2-[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoyl]-3-oxobutanoate
SMILESCCOC(=O)C(C(C)=O)C(=O)c1cc(Cc2cccc(Cl)c2F)c(OC)cc1F.COc1cc(F)c(C(=O)Cl)cc1Cc1cccc(Cl)c1F
InChIInChI=1S/C21H19ClF2O5.C15H10Cl2F2O2/c1-4-29-21(27)18(11(2)25)20(26)14-9-13(17(28-3)10-16(14)23)8-12-6-5-7-15(22)19(12)24;1-21-13-7-12(18)10(15(17)20)6-9(13)5-8-3-2-4-11(16)14(8)19/h5-7,9-10,18H,4,8H2,1-3H3;2-4,6-7H,5H2,1H3
InChIKeyNNKZEFRJAXPLJJ-UHFFFAOYSA-N
XLogP8.77
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.97
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride
CID 24809695
ethyl 2-[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoyl]prop-2-enoate;N-methylmethanamine
CID 143535268
5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoic acid;5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride
CID 160694766
ethyl 3-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxyphenyl]-3-oxopropanoate
CID 24809654
5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoic acid;methyl 5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoate
CID 161118008
ethyl (Z)-3-[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxyphenyl]-3-hydroxy-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]prop-2-enoate
CID 135974833
5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-hydroxybenzoyl chloride
CID 89228369
[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxyphenyl]-methoxymethanol
CID 163997876
ethyl (5S)-2-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl]-5-(hydroxymethyl)-6-methylhept-2-enoate
CID 91258947
ethyl 3-[3-[(3-chloro-2-fluorophenyl)methyl]-2,6-dimethoxyphenyl]-3-oxopropanoate
CID 174565430
(2E)-1-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxyphenyl]-2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methylidene]butane-1,3-dione
CID 59551828
6-[(3-chloro-2-fluorophenyl)methyl]-7-methoxy-4-oxo-1H-quinoline-3-carboxylic acid;ethanol;propane
CID 144566342

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoyl chloride;ethyl 2-[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoyl]-3-oxobutanoate?
The IUPAC name of 5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoyl chloride;ethyl 2-[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoyl]-3-oxobutanoate (CID 159830783) is 5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoyl chloride;ethyl 2-[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoyl]-3-oxobutanoate.
What is the SMILES notation for 5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoyl chloride;ethyl 2-[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoyl]-3-oxobutanoate?
The canonical SMILES for 5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoyl chloride;ethyl 2-[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoyl]-3-oxobutanoate is CCOC(=O)C(C(C)=O)C(=O)c1cc(Cc2cccc(Cl)c2F)c(OC)cc1F.COc1cc(F)c(C(=O)Cl)cc1Cc1cccc(Cl)c1F.
What is the InChIKey of 5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoyl chloride;ethyl 2-[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoyl]-3-oxobutanoate?
The InChIKey is NNKZEFRJAXPLJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2O5.C15H10Cl2F2O2/c1-4-29-21(27)18(11(2)25)20(26)14-9-13(17(28-3)10-16(14)23)8-12-6-5-7-15(22)19(12)24;1-21-13-7-12(18)10(15(17)20)6-9(13)5-8-3-2-4-11(16)14(8)19/h5-7,9-10,18H,4,8H2,1-3H3;2-4,6-7H,5H2,1H3.
What are the key properties of 5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoyl chloride;ethyl 2-[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoyl]-3-oxobutanoate?
5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoyl chloride;ethyl 2-[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoyl]-3-oxobutanoate has a molecular weight of 755.97 g/mol, XLogP of 8.77, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoyl chloride;ethyl 2-[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoyl]-3-oxobutanoate is sourced from PubChem (CID 159830783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).