4-(difluoromethoxy)-2-fluoro-6-[[4-[2-methoxy-4-(trifluoromethoxy)phenoxy]phenyl]methyl]benzoic acid

C23H16F6O6 — CID 175008778

IUPAC4-(difluoromethoxy)-2-fluoro-6-[[4-[2-methoxy-4-(trifluoromethoxy)phenoxy]phenyl]methyl]benzoic acid
SMILESCOc1cc(OC(F)(F)F)ccc1Oc1ccc(Cc2cc(OC(F)F)cc(F)c2C(=O)O)cc1
InChIInChI=1S/C23H16F6O6/c1-32-19-11-15(35-23(27,28)29)6-7-18(19)33-14-4-2-12(3-5-14)8-13-9-16(34-22(25)26)10-17(24)20(13)21(30)31/h2-7,9-11,22H,8H2,1H3,(H,30,31)
InChIKeyPPHPTUYWZBKORQ-UHFFFAOYSA-N
MW502.36 g/mol
LogP6.42
Rot. Bonds9

About 4-(difluoromethoxy)-2-fluoro-6-[[4-[2-methoxy-4-(trifluoromethoxy)phenoxy]phenyl]methyl]benzoic acid

4-(difluoromethoxy)-2-fluoro-6-[[4-[2-methoxy-4-(trifluoromethoxy)phenoxy]phenyl]methyl]benzoic acid (PubChem CID 175008778) has the molecular formula C23H16F6O6 and a molecular weight of 502.36 g/mol. Its IUPAC name is 4-(difluoromethoxy)-2-fluoro-6-[[4-[2-methoxy-4-(trifluoromethoxy)phenoxy]phenyl]methyl]benzoic acid.

Molecular Properties

Compound Name4-(difluoromethoxy)-2-fluoro-6-[[4-[2-methoxy-4-(trifluoromethoxy)phenoxy]phenyl]methyl]benzoic acid
PubChem CID175008778
Molecular FormulaC23H16F6O6
Molecular Weight502.36 g/mol
Exact Mass502.09
IUPAC Name4-(difluoromethoxy)-2-fluoro-6-[[4-[2-methoxy-4-(trifluoromethoxy)phenoxy]phenyl]methyl]benzoic acid
SMILESCOc1cc(OC(F)(F)F)ccc1Oc1ccc(Cc2cc(OC(F)F)cc(F)c2C(=O)O)cc1
InChIInChI=1S/C23H16F6O6/c1-32-19-11-15(35-23(27,28)29)6-7-18(19)33-14-4-2-12(3-5-14)8-13-9-16(34-22(25)26)10-17(24)20(13)21(30)31/h2-7,9-11,22H,8H2,1H3,(H,30,31)
InChIKeyPPHPTUYWZBKORQ-UHFFFAOYSA-N
XLogP6.42
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.36
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(difluoromethoxy)-2-fluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]benzoic acid
CID 137406794
2,4-difluoro-6-[2-methoxy-4-(trifluoromethoxy)phenoxy]benzoic acid
CID 154645121
2-fluoro-3-formyl-6-[[2-methoxy-4-(trifluoromethoxy)phenoxy]methyl]benzoic acid
CID 175010302
methyl 2-[2-methoxy-5-(trifluoromethoxy)phenyl]acetate
CID 170997187
2-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]acetic acid
CID 170998746
1,2-dimethoxy-4-(trifluoromethoxy)benzene
CID 58342037
1-(difluoromethoxy)-2-fluoro-4-(trifluoromethoxy)benzene
CID 170836985
3-[2-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoic acid
CID 134621137
ethyl 2-[5-(difluoromethoxy)-2-(trifluoromethoxy)phenyl]acetate
CID 170997918
methyl 3-methoxy-5-[2-methoxy-4-(trifluoromethoxy)phenoxy]pyridine-4-carboxylate
CID 137406864
4-(4-fluorophenoxy)-3-methoxybenzoic acid
CID 170440931
2-fluoro-6-[3-fluoro-4-(trifluoromethoxy)phenoxy]-3-(trifluoromethoxy)benzoic acid
CID 137406797

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-2-fluoro-6-[[4-[2-methoxy-4-(trifluoromethoxy)phenoxy]phenyl]methyl]benzoic acid?
The IUPAC name of 4-(difluoromethoxy)-2-fluoro-6-[[4-[2-methoxy-4-(trifluoromethoxy)phenoxy]phenyl]methyl]benzoic acid (CID 175008778) is 4-(difluoromethoxy)-2-fluoro-6-[[4-[2-methoxy-4-(trifluoromethoxy)phenoxy]phenyl]methyl]benzoic acid.
What is the SMILES notation for 4-(difluoromethoxy)-2-fluoro-6-[[4-[2-methoxy-4-(trifluoromethoxy)phenoxy]phenyl]methyl]benzoic acid?
The canonical SMILES for 4-(difluoromethoxy)-2-fluoro-6-[[4-[2-methoxy-4-(trifluoromethoxy)phenoxy]phenyl]methyl]benzoic acid is COc1cc(OC(F)(F)F)ccc1Oc1ccc(Cc2cc(OC(F)F)cc(F)c2C(=O)O)cc1.
What is the InChIKey of 4-(difluoromethoxy)-2-fluoro-6-[[4-[2-methoxy-4-(trifluoromethoxy)phenoxy]phenyl]methyl]benzoic acid?
The InChIKey is PPHPTUYWZBKORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F6O6/c1-32-19-11-15(35-23(27,28)29)6-7-18(19)33-14-4-2-12(3-5-14)8-13-9-16(34-22(25)26)10-17(24)20(13)21(30)31/h2-7,9-11,22H,8H2,1H3,(H,30,31).
What are the key properties of 4-(difluoromethoxy)-2-fluoro-6-[[4-[2-methoxy-4-(trifluoromethoxy)phenoxy]phenyl]methyl]benzoic acid?
4-(difluoromethoxy)-2-fluoro-6-[[4-[2-methoxy-4-(trifluoromethoxy)phenoxy]phenyl]methyl]benzoic acid has a molecular weight of 502.36 g/mol, XLogP of 6.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-2-fluoro-6-[[4-[2-methoxy-4-(trifluoromethoxy)phenoxy]phenyl]methyl]benzoic acid is sourced from PubChem (CID 175008778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).