3-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-hydroxy-2,2-dimethylpropanoic acid

C14H18F2O5 — CID 62397664

IUPAC3-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-hydroxy-2,2-dimethylpropanoic acid
SMILESCCOc1cc(C(O)C(C)(C)C(=O)O)ccc1OC(F)F
InChIInChI=1S/C14H18F2O5/c1-4-20-10-7-8(5-6-9(10)21-13(15)16)11(17)14(2,3)12(18)19/h5-7,11,13,17H,4H2,1-3H3,(H,18,19)
InChIKeyZPLUEVAOZKLBDE-UHFFFAOYSA-N
MW304.29 g/mol
LogP2.83
Rot. Bonds7

About 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-hydroxy-2,2-dimethylpropanoic acid

3-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-hydroxy-2,2-dimethylpropanoic acid (PubChem CID 62397664) has the molecular formula C14H18F2O5 and a molecular weight of 304.29 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-hydroxy-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-hydroxy-2,2-dimethylpropanoic acid
PubChem CID62397664
Molecular FormulaC14H18F2O5
Molecular Weight304.29 g/mol
Exact Mass304.11
IUPAC Name3-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-hydroxy-2,2-dimethylpropanoic acid
SMILESCCOc1cc(C(O)C(C)(C)C(=O)O)ccc1OC(F)F
InChIInChI=1S/C14H18F2O5/c1-4-20-10-7-8(5-6-9(10)21-13(15)16)11(17)14(2,3)12(18)19/h5-7,11,13,17H,4H2,1-3H3,(H,18,19)
InChIKeyZPLUEVAOZKLBDE-UHFFFAOYSA-N
XLogP2.83
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.29
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid
CID 21082339
methyl 2-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate
CID 141081328
4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoic acid
CID 66097892
3-(3,4-dimethoxyphenyl)-3-hydroxy-2,2-dimethylpropanoic acid
CID 62398262
1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylprop-2-en-1-ol
CID 79190781
methyl 4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoate
CID 66097877
[1-(aminomethyl)cyclobutyl]-[4-(difluoromethoxy)-3-ethoxyphenyl]methanol
CID 79126174
tert-butyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 165486704
(1S)-1-(3,4-diethoxyphenyl)propan-1-ol
CID 82758130
2-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(phenylmethoxycarbonylamino)acetic acid
CID 113235736
4-(difluoromethoxy)-3-ethoxy-N-(1-phenylethyl)benzamide
CID 42906041
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]acetic acid
CID 43247472

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-hydroxy-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-hydroxy-2,2-dimethylpropanoic acid (CID 62397664) is 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-hydroxy-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-hydroxy-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-hydroxy-2,2-dimethylpropanoic acid is CCOc1cc(C(O)C(C)(C)C(=O)O)ccc1OC(F)F.
What is the InChIKey of 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-hydroxy-2,2-dimethylpropanoic acid?
The InChIKey is ZPLUEVAOZKLBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O5/c1-4-20-10-7-8(5-6-9(10)21-13(15)16)11(17)14(2,3)12(18)19/h5-7,11,13,17H,4H2,1-3H3,(H,18,19).
What are the key properties of 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-hydroxy-2,2-dimethylpropanoic acid?
3-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-hydroxy-2,2-dimethylpropanoic acid has a molecular weight of 304.29 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-hydroxy-2,2-dimethylpropanoic acid is sourced from PubChem (CID 62397664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).