4-(difluoromethoxy)-3-[(2,2,3,3-tetradeuteriocyclopropyl)methoxy]benzoic acid

C12H12F2O4 — CID 71315100

IUPAC4-(difluoromethoxy)-3-[(2,2,3,3-tetradeuteriocyclopropyl)methoxy]benzoic acid
SMILES[2H]C1([2H])C(COc2cc(C(=O)O)ccc2OC(F)F)C1([2H])[2H]
InChIInChI=1S/C12H12F2O4/c13-12(14)18-9-4-3-8(11(15)16)5-10(9)17-6-7-1-2-7/h3-5,7,12H,1-2,6H2,(H,15,16)/i1D2,2D2
InChIKeyIGFDIFLMMLWKKY-LNLMKGTHSA-N
MW262.24 g/mol
LogP2.78
Rot. Bonds6

About 4-(difluoromethoxy)-3-[(2,2,3,3-tetradeuteriocyclopropyl)methoxy]benzoic acid

4-(difluoromethoxy)-3-[(2,2,3,3-tetradeuteriocyclopropyl)methoxy]benzoic acid (PubChem CID 71315100) has the molecular formula C12H12F2O4 and a molecular weight of 262.24 g/mol. Its IUPAC name is 4-(difluoromethoxy)-3-[(2,2,3,3-tetradeuteriocyclopropyl)methoxy]benzoic acid.

Molecular Properties

Compound Name4-(difluoromethoxy)-3-[(2,2,3,3-tetradeuteriocyclopropyl)methoxy]benzoic acid
PubChem CID71315100
Molecular FormulaC12H12F2O4
Molecular Weight262.24 g/mol
Exact Mass262.10
IUPAC Name4-(difluoromethoxy)-3-[(2,2,3,3-tetradeuteriocyclopropyl)methoxy]benzoic acid
SMILES[2H]C1([2H])C(COc2cc(C(=O)O)ccc2OC(F)F)C1([2H])[2H]
InChIInChI=1S/C12H12F2O4/c13-12(14)18-9-4-3-8(11(15)16)5-10(9)17-6-7-1-2-7/h3-5,7,12H,1-2,6H2,(H,15,16)/i1D2,2D2
InChIKeyIGFDIFLMMLWKKY-LNLMKGTHSA-N
XLogP2.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]ethenyl]benzoic acid
CID 175575580
3,4-bis(cyclopropylmethoxy)benzoic acid
CID 102594223
methyl 2-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoyl]amino]acetate
CID 175497729
3-(cyclopropylmethoxy)-4-(difluoromethoxymethyl)benzoic acid
CID 90104836
4-(difluoromethoxy)-3-hydroxybenzoic acid
CID 59224129
3-(cyclopropylmethoxy)-4-(difluoromethoxy)-N-[(3S)-6-oxopiperidin-3-yl]benzamide
CID 10473302
4-(difluoromethoxy)-3-formylbenzoic acid
CID 126827729
4-bromo-3-(difluoromethoxy)benzoic acid;ethane
CID 144822907
3-(cyclobutylmethoxy)-4-(difluoromethoxy)benzaldehyde
CID 19705417
sodium;3-(cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide;hydroxide
CID 137440562
4-methoxy-3-(piperidin-4-ylmethoxy)benzoic acid
CID 117053831
3-[[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]methyl]benzoic acid
CID 120509977

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-3-[(2,2,3,3-tetradeuteriocyclopropyl)methoxy]benzoic acid?
The IUPAC name of 4-(difluoromethoxy)-3-[(2,2,3,3-tetradeuteriocyclopropyl)methoxy]benzoic acid (CID 71315100) is 4-(difluoromethoxy)-3-[(2,2,3,3-tetradeuteriocyclopropyl)methoxy]benzoic acid.
What is the SMILES notation for 4-(difluoromethoxy)-3-[(2,2,3,3-tetradeuteriocyclopropyl)methoxy]benzoic acid?
The canonical SMILES for 4-(difluoromethoxy)-3-[(2,2,3,3-tetradeuteriocyclopropyl)methoxy]benzoic acid is [2H]C1([2H])C(COc2cc(C(=O)O)ccc2OC(F)F)C1([2H])[2H].
What is the InChIKey of 4-(difluoromethoxy)-3-[(2,2,3,3-tetradeuteriocyclopropyl)methoxy]benzoic acid?
The InChIKey is IGFDIFLMMLWKKY-LNLMKGTHSA-N. The full InChI is InChI=1S/C12H12F2O4/c13-12(14)18-9-4-3-8(11(15)16)5-10(9)17-6-7-1-2-7/h3-5,7,12H,1-2,6H2,(H,15,16)/i1D2,2D2.
What are the key properties of 4-(difluoromethoxy)-3-[(2,2,3,3-tetradeuteriocyclopropyl)methoxy]benzoic acid?
4-(difluoromethoxy)-3-[(2,2,3,3-tetradeuteriocyclopropyl)methoxy]benzoic acid has a molecular weight of 262.24 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-3-[(2,2,3,3-tetradeuteriocyclopropyl)methoxy]benzoic acid is sourced from PubChem (CID 71315100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).