4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzoic acid;methyl 4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzoate

C47H40F2O8 — CID 158092409

IUPAC4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzoic acid;methyl 4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2ccc(OC)c(-c3cccc(C(C)=O)c3)c2F)cc1.COc1ccc(Cc2ccc(C(=O)O)cc2)c(F)c1-c1cccc(C(C)=O)c1
InChIInChI=1S/C24H21FO4.C23H19FO4/c1-15(26)18-5-4-6-19(14-18)22-21(28-2)12-11-20(23(22)25)13-16-7-9-17(10-8-16)24(27)29-3;1-14(25)17-4-3-5-18(13-17)21-20(28-2)11-10-19(22(21)24)12-15-6-8-16(9-7-15)23(26)27/h4-12,14H,13H2,1-3H3;3-11,13H,12H2,1-2H3,(H,26,27)
InChIKeyFOGPVFZWBJDAPI-UHFFFAOYSA-N
MW770.82 g/mol
LogP10.07
Rot. Bonds12

About 4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzoic acid;methyl 4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzoate

4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzoic acid;methyl 4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzoate (PubChem CID 158092409) has the molecular formula C47H40F2O8 and a molecular weight of 770.82 g/mol. Its IUPAC name is 4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzoic acid;methyl 4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzoate.

Molecular Properties

Compound Name4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzoic acid;methyl 4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzoate
PubChem CID158092409
Molecular FormulaC47H40F2O8
Molecular Weight770.82 g/mol
Exact Mass770.27
IUPAC Name4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzoic acid;methyl 4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2ccc(OC)c(-c3cccc(C(C)=O)c3)c2F)cc1.COc1ccc(Cc2ccc(C(=O)O)cc2)c(F)c1-c1cccc(C(C)=O)c1
InChIInChI=1S/C24H21FO4.C23H19FO4/c1-15(26)18-5-4-6-19(14-18)22-21(28-2)12-11-20(23(22)25)13-16-7-9-17(10-8-16)24(27)29-3;1-14(25)17-4-3-5-18(13-17)21-20(28-2)11-10-19(22(21)24)12-15-6-8-16(9-7-15)23(26)27/h4-12,14H,13H2,1-3H3;3-11,13H,12H2,1-2H3,(H,26,27)
InChIKeyFOGPVFZWBJDAPI-UHFFFAOYSA-N
XLogP10.07
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.82
LogP ≤ 510.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzenesulfinamide
CID 69002784
[4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-fluorophenyl]methylurea
CID 70229104
4-[(4-methoxycarbonylphenyl)methyl]benzene-1,3-dicarboxylic acid
CID 174445004
5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-1H-pyridin-2-one
CID 70224222
methyl 4-[(2,4-difluorophenyl)methyl]benzoate
CID 101156425
4-[(4-fluorophenyl)methyl]-3-methoxycarbonylbenzoic acid
CID 18476060
methyl 3-[[2-(5-acetyl-2-methoxyphenyl)acetyl]amino]benzoate
CID 17410752
1-[3-(2,6-difluoro-4-methoxyphenyl)phenyl]ethanone
CID 54911823
1-[5-[[2-fluoro-4-methoxy-3-(3-methylphenyl)phenyl]methyl]pyrimidin-2-yl]azetidine-2-carboxylic acid
CID 70228417
[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl methyl carbonate;1-[5-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]-3-(2-chloroethyl)urea;1-[3-[3-[(6-amino-3-pyridinyl)methyl]-2-fluoro-6-methoxyphenyl]phenyl]ethanone;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 159743729
2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]amino]ethanol
CID 70228503
methyl 3-acetylbenzoate
CID 15094405

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzoic acid;methyl 4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzoate?
The IUPAC name of 4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzoic acid;methyl 4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzoate (CID 158092409) is 4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzoic acid;methyl 4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzoate.
What is the SMILES notation for 4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzoic acid;methyl 4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzoate?
The canonical SMILES for 4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzoic acid;methyl 4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzoate is COC(=O)c1ccc(Cc2ccc(OC)c(-c3cccc(C(C)=O)c3)c2F)cc1.COc1ccc(Cc2ccc(C(=O)O)cc2)c(F)c1-c1cccc(C(C)=O)c1.
What is the InChIKey of 4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzoic acid;methyl 4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzoate?
The InChIKey is FOGPVFZWBJDAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FO4.C23H19FO4/c1-15(26)18-5-4-6-19(14-18)22-21(28-2)12-11-20(23(22)25)13-16-7-9-17(10-8-16)24(27)29-3;1-14(25)17-4-3-5-18(13-17)21-20(28-2)11-10-19(22(21)24)12-15-6-8-16(9-7-15)23(26)27/h4-12,14H,13H2,1-3H3;3-11,13H,12H2,1-2H3,(H,26,27).
What are the key properties of 4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzoic acid;methyl 4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzoate?
4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzoic acid;methyl 4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzoate has a molecular weight of 770.82 g/mol, XLogP of 10.07, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzoic acid;methyl 4-[[3-(3-acetylphenyl)-2-fluoro-4-methoxyphenyl]methyl]benzoate is sourced from PubChem (CID 158092409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).