2-[2-[4-[(2-bromo-3-methoxycarbonylphenyl)methoxy]phenyl]-4,5-difluorophenyl]acetic acid

C23H17BrF2O5 — CID 71614296

IUPAC2-[2-[4-[(2-bromo-3-methoxycarbonylphenyl)methoxy]phenyl]-4,5-difluorophenyl]acetic acid
SMILESCOC(=O)c1cccc(COc2ccc(-c3cc(F)c(F)cc3CC(=O)O)cc2)c1Br
InChIInChI=1S/C23H17BrF2O5/c1-30-23(29)17-4-2-3-14(22(17)24)12-31-16-7-5-13(6-8-16)18-11-20(26)19(25)9-15(18)10-21(27)28/h2-9,11H,10,12H2,1H3,(H,27,28)
InChIKeyHJSXKMNWNAMLPV-UHFFFAOYSA-N
MW491.28 g/mol
LogP5.39
Rot. Bonds7

About 2-[2-[4-[(2-bromo-3-methoxycarbonylphenyl)methoxy]phenyl]-4,5-difluorophenyl]acetic acid

2-[2-[4-[(2-bromo-3-methoxycarbonylphenyl)methoxy]phenyl]-4,5-difluorophenyl]acetic acid (PubChem CID 71614296) has the molecular formula C23H17BrF2O5 and a molecular weight of 491.28 g/mol. Its IUPAC name is 2-[2-[4-[(2-bromo-3-methoxycarbonylphenyl)methoxy]phenyl]-4,5-difluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[(2-bromo-3-methoxycarbonylphenyl)methoxy]phenyl]-4,5-difluorophenyl]acetic acid
PubChem CID71614296
Molecular FormulaC23H17BrF2O5
Molecular Weight491.28 g/mol
Exact Mass490.02
IUPAC Name2-[2-[4-[(2-bromo-3-methoxycarbonylphenyl)methoxy]phenyl]-4,5-difluorophenyl]acetic acid
SMILESCOC(=O)c1cccc(COc2ccc(-c3cc(F)c(F)cc3CC(=O)O)cc2)c1Br
InChIInChI=1S/C23H17BrF2O5/c1-30-23(29)17-4-2-3-14(22(17)24)12-31-16-7-5-13(6-8-16)18-11-20(26)19(25)9-15(18)10-21(27)28/h2-9,11H,10,12H2,1H3,(H,27,28)
InChIKeyHJSXKMNWNAMLPV-UHFFFAOYSA-N
XLogP5.39
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.28
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl 4-(phenoxymethyl)-5-phenylbenzene-1,2-dicarboxylate
CID 101373230
2-[3-[(2-methoxycarbonylphenyl)methoxy]phenyl]acetic acid
CID 68872970
methyl 2-fluoro-6-(phenoxymethyl)benzoate
CID 150404224
methyl 2-[[4-(hydroxymethyl)phenoxy]methyl]benzoate
CID 82975676
2-[(3-bromophenoxy)methyl]benzoic acid;methyl 2-[(3-bromophenoxy)methyl]benzoate
CID 67878013
dimethyl 2-bromobenzene-1,3-dicarboxylate
CID 12699360
methyl 2-(bromomethyl)benzoate;4-phenylphenol;2-[(4-phenylphenoxy)methyl]benzoic acid
CID 160711335
methyl 2-[(5-bromo-3-pyridinyl)oxymethyl]benzoate
CID 82976044
methyl 2-amino-6-[(4-bromo-3-fluorophenoxy)methyl]benzoate
CID 104825528
2-[2-[(3,4-difluorophenoxy)methyl]phenyl]acetic acid
CID 115460701
methyl 3-[[4-(2,4-difluorophenyl)phenoxy]methyl]-4-fluorobenzoate
CID 67246231
methyl 3-[[4-(2,4-difluorophenyl)phenoxy]methyl]benzoate
CID 67150363

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[(2-bromo-3-methoxycarbonylphenyl)methoxy]phenyl]-4,5-difluorophenyl]acetic acid?
The IUPAC name of 2-[2-[4-[(2-bromo-3-methoxycarbonylphenyl)methoxy]phenyl]-4,5-difluorophenyl]acetic acid (CID 71614296) is 2-[2-[4-[(2-bromo-3-methoxycarbonylphenyl)methoxy]phenyl]-4,5-difluorophenyl]acetic acid.
What is the SMILES notation for 2-[2-[4-[(2-bromo-3-methoxycarbonylphenyl)methoxy]phenyl]-4,5-difluorophenyl]acetic acid?
The canonical SMILES for 2-[2-[4-[(2-bromo-3-methoxycarbonylphenyl)methoxy]phenyl]-4,5-difluorophenyl]acetic acid is COC(=O)c1cccc(COc2ccc(-c3cc(F)c(F)cc3CC(=O)O)cc2)c1Br.
What is the InChIKey of 2-[2-[4-[(2-bromo-3-methoxycarbonylphenyl)methoxy]phenyl]-4,5-difluorophenyl]acetic acid?
The InChIKey is HJSXKMNWNAMLPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrF2O5/c1-30-23(29)17-4-2-3-14(22(17)24)12-31-16-7-5-13(6-8-16)18-11-20(26)19(25)9-15(18)10-21(27)28/h2-9,11H,10,12H2,1H3,(H,27,28).
What are the key properties of 2-[2-[4-[(2-bromo-3-methoxycarbonylphenyl)methoxy]phenyl]-4,5-difluorophenyl]acetic acid?
2-[2-[4-[(2-bromo-3-methoxycarbonylphenyl)methoxy]phenyl]-4,5-difluorophenyl]acetic acid has a molecular weight of 491.28 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[(2-bromo-3-methoxycarbonylphenyl)methoxy]phenyl]-4,5-difluorophenyl]acetic acid is sourced from PubChem (CID 71614296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).