5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoic acid;5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride

C32H27Cl3F2O7 — CID 160694766

IUPAC5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoic acid;5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride
SMILESCOc1cc(OC)c(C(=O)Cl)cc1Cc1cccc(Cl)c1F.COc1cc(OC)c(C(=O)O)cc1Cc1cccc(Cl)c1F
InChIInChI=1S/C16H13Cl2FO3.C16H14ClFO4/c1-21-13-8-14(22-2)11(16(18)20)7-10(13)6-9-4-3-5-12(17)15(9)19;1-21-13-8-14(22-2)11(16(19)20)7-10(13)6-9-4-3-5-12(17)15(9)18/h3-5,7-8H,6H2,1-2H3;3-5,7-8H,6H2,1-2H3,(H,19,20)
InChIKeyRPVYHYNAATURCL-UHFFFAOYSA-N
MW667.92 g/mol
LogP8.25
Rot. Bonds10

About 5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoic acid;5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride

5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoic acid;5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride (PubChem CID 160694766) has the molecular formula C32H27Cl3F2O7 and a molecular weight of 667.92 g/mol. Its IUPAC name is 5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoic acid;5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride.

Molecular Properties

Compound Name5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoic acid;5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride
PubChem CID160694766
Molecular FormulaC32H27Cl3F2O7
Molecular Weight667.92 g/mol
Exact Mass666.08
IUPAC Name5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoic acid;5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride
SMILESCOc1cc(OC)c(C(=O)Cl)cc1Cc1cccc(Cl)c1F.COc1cc(OC)c(C(=O)O)cc1Cc1cccc(Cl)c1F
InChIInChI=1S/C16H13Cl2FO3.C16H14ClFO4/c1-21-13-8-14(22-2)11(16(18)20)7-10(13)6-9-4-3-5-12(17)15(9)19;1-21-13-8-14(22-2)11(16(19)20)7-10(13)6-9-4-3-5-12(17)15(9)18/h3-5,7-8H,6H2,1-2H3;3-5,7-8H,6H2,1-2H3,(H,19,20)
InChIKeyRPVYHYNAATURCL-UHFFFAOYSA-N
XLogP8.25
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.92
LogP ≤ 58.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride
CID 24809695
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 3-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxyphenyl]-3-oxopropanoate
CID 24809654
fluoro (Z)-2-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl]-3-(dimethylamino)prop-2-enoate
CID 143778385
6-[(3-chloro-2-fluorophenyl)methyl]-7-methoxy-1-methyl-4-oxoquinoline-3-carboxylic acid
CID 70807615
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
(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
5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-hydroxybenzoyl chloride
CID 89228369
ethyl 2-[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoyl]prop-2-enoate;N-methylmethanamine
CID 143535268
6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
CID 5277135
ethyl (5S)-2-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl]-5-(hydroxymethyl)-6-methylhept-2-enoate
CID 91258947

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoic acid;5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride?
The IUPAC name of 5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoic acid;5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride (CID 160694766) is 5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoic acid;5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride.
What is the SMILES notation for 5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoic acid;5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride?
The canonical SMILES for 5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoic acid;5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride is COc1cc(OC)c(C(=O)Cl)cc1Cc1cccc(Cl)c1F.COc1cc(OC)c(C(=O)O)cc1Cc1cccc(Cl)c1F.
What is the InChIKey of 5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoic acid;5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride?
The InChIKey is RPVYHYNAATURCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2FO3.C16H14ClFO4/c1-21-13-8-14(22-2)11(16(18)20)7-10(13)6-9-4-3-5-12(17)15(9)19;1-21-13-8-14(22-2)11(16(19)20)7-10(13)6-9-4-3-5-12(17)15(9)18/h3-5,7-8H,6H2,1-2H3;3-5,7-8H,6H2,1-2H3,(H,19,20).
What are the key properties of 5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoic acid;5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride?
5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoic acid;5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride has a molecular weight of 667.92 g/mol, XLogP of 8.25, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoic acid;5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride is sourced from PubChem (CID 160694766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).