5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoic acid;methyl 5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoate

C31H24Cl2F4O6 — CID 161118008

IUPAC5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoic acid;methyl 5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoate
SMILESCOC(=O)c1cc(Cc2cccc(Cl)c2F)c(OC)cc1F.COc1cc(F)c(C(=O)O)cc1Cc1cccc(Cl)c1F
InChIInChI=1S/C16H13ClF2O3.C15H11ClF2O3/c1-21-14-8-13(18)11(16(20)22-2)7-10(14)6-9-4-3-5-12(17)15(9)19;1-21-13-7-12(17)10(15(19)20)6-9(13)5-8-3-2-4-11(16)14(8)18/h3-5,7-8H,6H2,1-2H3;2-4,6-7H,5H2,1H3,(H,19,20)
InChIKeyUKONXKYQDQZVDJ-UHFFFAOYSA-N
MW639.43 g/mol
LogP7.92
Rot. Bonds8

About 5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoic acid;methyl 5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoate

5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoic acid;methyl 5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoate (PubChem CID 161118008) has the molecular formula C31H24Cl2F4O6 and a molecular weight of 639.43 g/mol. Its IUPAC name is 5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoic acid;methyl 5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoate.

Molecular Properties

Compound Name5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoic acid;methyl 5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoate
PubChem CID161118008
Molecular FormulaC31H24Cl2F4O6
Molecular Weight639.43 g/mol
Exact Mass638.09
IUPAC Name5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoic acid;methyl 5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoate
SMILESCOC(=O)c1cc(Cc2cccc(Cl)c2F)c(OC)cc1F.COc1cc(F)c(C(=O)O)cc1Cc1cccc(Cl)c1F
InChIInChI=1S/C16H13ClF2O3.C15H11ClF2O3/c1-21-14-8-13(18)11(16(20)22-2)7-10(14)6-9-4-3-5-12(17)15(9)19;1-21-13-7-12(17)10(15(19)20)6-9(13)5-8-3-2-4-11(16)14(8)18/h3-5,7-8H,6H2,1-2H3;2-4,6-7H,5H2,1H3,(H,19,20)
InChIKeyUKONXKYQDQZVDJ-UHFFFAOYSA-N
XLogP7.92
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.43
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoic acid;5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl chloride
CID 160694766
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
ethyl 3-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxyphenyl]-3-oxopropanoate
CID 24809654
6-[(3-chloro-2-fluorophenyl)methyl]-7-methoxy-1-methyl-4-oxoquinoline-3-carboxylic acid
CID 70807615
(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
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
[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxyphenyl]-methoxymethanol
CID 163997876
6-[(3-chloro-2-fluorophenyl)methyl]-7-methoxy-4-oxo-1H-quinoline-3-carboxylic acid;ethanol;propane
CID 144566342
fluoro (Z)-2-[5-[(3-chloro-2-fluorophenyl)methyl]-2,4-dimethoxybenzoyl]-3-(dimethylamino)prop-2-enoate
CID 143778385
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-(bromomethyl)-2-fluoro-4-methoxybenzoic acid
CID 171025252

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoic acid;methyl 5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoate?
The IUPAC name of 5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoic acid;methyl 5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoate (CID 161118008) is 5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoic acid;methyl 5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoate.
What is the SMILES notation for 5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoic acid;methyl 5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoate?
The canonical SMILES for 5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoic acid;methyl 5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoate is COC(=O)c1cc(Cc2cccc(Cl)c2F)c(OC)cc1F.COc1cc(F)c(C(=O)O)cc1Cc1cccc(Cl)c1F.
What is the InChIKey of 5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoic acid;methyl 5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoate?
The InChIKey is UKONXKYQDQZVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF2O3.C15H11ClF2O3/c1-21-14-8-13(18)11(16(20)22-2)7-10(14)6-9-4-3-5-12(17)15(9)19;1-21-13-7-12(17)10(15(19)20)6-9(13)5-8-3-2-4-11(16)14(8)18/h3-5,7-8H,6H2,1-2H3;2-4,6-7H,5H2,1H3,(H,19,20).
What are the key properties of 5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoic acid;methyl 5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoate?
5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoic acid;methyl 5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoate has a molecular weight of 639.43 g/mol, XLogP of 7.92, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoic acid;methyl 5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxybenzoate is sourced from PubChem (CID 161118008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).