3-[4-[carboxy(hydroxy)methyl]-3-(difluoromethoxy)phenyl]propanoic acid

C12H12F2O6 — CID 134656553

IUPAC3-[4-[carboxy(hydroxy)methyl]-3-(difluoromethoxy)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(C(O)C(=O)O)c(OC(F)F)c1
InChIInChI=1S/C12H12F2O6/c13-12(14)20-8-5-6(2-4-9(15)16)1-3-7(8)10(17)11(18)19/h1,3,5,10,12,17H,2,4H2,(H,15,16)(H,18,19)
InChIKeyXRDXSDZHCBKGHI-UHFFFAOYSA-N
MW290.22 g/mol
LogP1.42
Rot. Bonds7

About 3-[4-[carboxy(hydroxy)methyl]-3-(difluoromethoxy)phenyl]propanoic acid

3-[4-[carboxy(hydroxy)methyl]-3-(difluoromethoxy)phenyl]propanoic acid (PubChem CID 134656553) has the molecular formula C12H12F2O6 and a molecular weight of 290.22 g/mol. Its IUPAC name is 3-[4-[carboxy(hydroxy)methyl]-3-(difluoromethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[carboxy(hydroxy)methyl]-3-(difluoromethoxy)phenyl]propanoic acid
PubChem CID134656553
Molecular FormulaC12H12F2O6
Molecular Weight290.22 g/mol
Exact Mass290.06
IUPAC Name3-[4-[carboxy(hydroxy)methyl]-3-(difluoromethoxy)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(C(O)C(=O)O)c(OC(F)F)c1
InChIInChI=1S/C12H12F2O6/c13-12(14)20-8-5-6(2-4-9(15)16)1-3-7(8)10(17)11(18)19/h1,3,5,10,12,17H,2,4H2,(H,15,16)(H,18,19)
InChIKeyXRDXSDZHCBKGHI-UHFFFAOYSA-N
XLogP1.42
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.22
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(3-bromopropyl)-2-(difluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 134656570
3-[4-[carboxy(hydroxy)methyl]-3-(difluoromethyl)phenyl]propanoic acid
CID 134656647
3-[4-(difluoromethoxy)-3-iodophenyl]propanoic acid
CID 134622013
5-[3-(difluoromethoxy)-4-methoxyphenyl]pentanoic acid
CID 114193865
(2R)-2-[4,5-dichloro-2-(difluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 125129360
3-[3,4-di(propan-2-yloxy)phenyl]propanoic acid
CID 82050366
3-[3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]phenyl]propanoic acid
CID 122044373
2-[5-(3-bromopropanoyl)-2-(difluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 134656604
3-[3-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]phenyl]propanoic acid
CID 122044374
3-[3-(difluoromethoxy)-2-pyridinyl]propanoic acid
CID 175050735
ethyl 3-[3-(difluoromethoxy)-4-hydroxyphenyl]propanoate
CID 134632501
ethyl 3-[4-(difluoromethoxy)-3-hydroxyphenyl]propanoate
CID 134632626

Frequently Asked Questions

What is the IUPAC name of 3-[4-[carboxy(hydroxy)methyl]-3-(difluoromethoxy)phenyl]propanoic acid?
The IUPAC name of 3-[4-[carboxy(hydroxy)methyl]-3-(difluoromethoxy)phenyl]propanoic acid (CID 134656553) is 3-[4-[carboxy(hydroxy)methyl]-3-(difluoromethoxy)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[carboxy(hydroxy)methyl]-3-(difluoromethoxy)phenyl]propanoic acid?
The canonical SMILES for 3-[4-[carboxy(hydroxy)methyl]-3-(difluoromethoxy)phenyl]propanoic acid is O=C(O)CCc1ccc(C(O)C(=O)O)c(OC(F)F)c1.
What is the InChIKey of 3-[4-[carboxy(hydroxy)methyl]-3-(difluoromethoxy)phenyl]propanoic acid?
The InChIKey is XRDXSDZHCBKGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O6/c13-12(14)20-8-5-6(2-4-9(15)16)1-3-7(8)10(17)11(18)19/h1,3,5,10,12,17H,2,4H2,(H,15,16)(H,18,19).
What are the key properties of 3-[4-[carboxy(hydroxy)methyl]-3-(difluoromethoxy)phenyl]propanoic acid?
3-[4-[carboxy(hydroxy)methyl]-3-(difluoromethoxy)phenyl]propanoic acid has a molecular weight of 290.22 g/mol, XLogP of 1.42, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[carboxy(hydroxy)methyl]-3-(difluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 134656553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).