2,6-difluoro-3,4-bis(phenylmethoxy)-5-propan-2-yloxybenzoic acid

C24H22F2O5 — CID 166479784

IUPAC2,6-difluoro-3,4-bis(phenylmethoxy)-5-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1c(F)c(C(=O)O)c(F)c(OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C24H22F2O5/c1-15(2)31-22-20(26)18(24(27)28)19(25)21(29-13-16-9-5-3-6-10-16)23(22)30-14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3,(H,27,28)
InChIKeyJOWPPXQNRJGCHE-UHFFFAOYSA-N
MW428.43 g/mol
LogP5.61
Rot. Bonds9

About 2,6-difluoro-3,4-bis(phenylmethoxy)-5-propan-2-yloxybenzoic acid

2,6-difluoro-3,4-bis(phenylmethoxy)-5-propan-2-yloxybenzoic acid (PubChem CID 166479784) has the molecular formula C24H22F2O5 and a molecular weight of 428.43 g/mol. Its IUPAC name is 2,6-difluoro-3,4-bis(phenylmethoxy)-5-propan-2-yloxybenzoic acid.

Molecular Properties

Compound Name2,6-difluoro-3,4-bis(phenylmethoxy)-5-propan-2-yloxybenzoic acid
PubChem CID166479784
Molecular FormulaC24H22F2O5
Molecular Weight428.43 g/mol
Exact Mass428.14
IUPAC Name2,6-difluoro-3,4-bis(phenylmethoxy)-5-propan-2-yloxybenzoic acid
SMILESCC(C)Oc1c(F)c(C(=O)O)c(F)c(OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C24H22F2O5/c1-15(2)31-22-20(26)18(24(27)28)19(25)21(29-13-16-9-5-3-6-10-16)23(22)30-14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3,(H,27,28)
InChIKeyJOWPPXQNRJGCHE-UHFFFAOYSA-N
XLogP5.61
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.43
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2,6-difluoro-3-methoxy-4,5-bis(phenylmethoxy)benzoate
CID 166479578
CID 6334341
CID 6334341
6-acetyl-2-fluoro-3-phenylmethoxybenzoic acid
CID 91863726
7-hydroxy-1-methyl-4-phenylmethoxy-3-propan-2-yloxyquinolin-2-one
CID 139718369
2-fluoro-6-methyl-3-phenylmethoxybenzoic acid
CID 67053712
3,4-difluoro-2-phenylmethoxybenzoic acid
CID 151244602
4-fluoro-5-methyl-3-phenylmethoxypyridine-2-carboxylic acid
CID 166140574
2,3,5-trifluoro-4-phenylmethoxybenzoic acid
CID 163233773
2,4-difluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxybenzoic acid
CID 23130265
4-chloro-2-fluoro-3-phenylmethoxybenzoic acid
CID 164891597
2-(3,5-dimethyl-4-phenylmethoxyphenyl)propanoic acid
CID 117457924
1-methyl-3-phenylmethoxy-2-propan-2-yloxybenzene
CID 174337570

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-3,4-bis(phenylmethoxy)-5-propan-2-yloxybenzoic acid?
The IUPAC name of 2,6-difluoro-3,4-bis(phenylmethoxy)-5-propan-2-yloxybenzoic acid (CID 166479784) is 2,6-difluoro-3,4-bis(phenylmethoxy)-5-propan-2-yloxybenzoic acid.
What is the SMILES notation for 2,6-difluoro-3,4-bis(phenylmethoxy)-5-propan-2-yloxybenzoic acid?
The canonical SMILES for 2,6-difluoro-3,4-bis(phenylmethoxy)-5-propan-2-yloxybenzoic acid is CC(C)Oc1c(F)c(C(=O)O)c(F)c(OCc2ccccc2)c1OCc1ccccc1.
What is the InChIKey of 2,6-difluoro-3,4-bis(phenylmethoxy)-5-propan-2-yloxybenzoic acid?
The InChIKey is JOWPPXQNRJGCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2O5/c1-15(2)31-22-20(26)18(24(27)28)19(25)21(29-13-16-9-5-3-6-10-16)23(22)30-14-17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3,(H,27,28).
What are the key properties of 2,6-difluoro-3,4-bis(phenylmethoxy)-5-propan-2-yloxybenzoic acid?
2,6-difluoro-3,4-bis(phenylmethoxy)-5-propan-2-yloxybenzoic acid has a molecular weight of 428.43 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-3,4-bis(phenylmethoxy)-5-propan-2-yloxybenzoic acid is sourced from PubChem (CID 166479784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).