methyl 2-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate

C13H16F2O4 — CID 141081328

IUPACmethyl 2-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate
SMILESCCOc1cc(C(C)C(=O)OC)ccc1OC(F)F
InChIInChI=1S/C13H16F2O4/c1-4-18-11-7-9(8(2)12(16)17-3)5-6-10(11)19-13(14)15/h5-8,13H,4H2,1-3H3
InChIKeyORKHXGHFNDTRFE-UHFFFAOYSA-N
MW274.26 g/mol
LogP2.96
Rot. Bonds6

About methyl 2-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate

methyl 2-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate (PubChem CID 141081328) has the molecular formula C13H16F2O4 and a molecular weight of 274.26 g/mol. Its IUPAC name is methyl 2-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate
PubChem CID141081328
Molecular FormulaC13H16F2O4
Molecular Weight274.26 g/mol
Exact Mass274.10
IUPAC Namemethyl 2-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate
SMILESCCOc1cc(C(C)C(=O)OC)ccc1OC(F)F
InChIInChI=1S/C13H16F2O4/c1-4-18-11-7-9(8(2)12(16)17-3)5-6-10(11)19-13(14)15/h5-8,13H,4H2,1-3H3
InChIKeyORKHXGHFNDTRFE-UHFFFAOYSA-N
XLogP2.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(3,4-diethoxyphenyl)propanoate
CID 55071930
methyl 4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoate
CID 66097877
3-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoic acid
CID 21082339
N-but-3-yn-2-yl-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethane-1,2-diamine
CID 114416097
4-amino-3-[4-(difluoromethoxy)-3-ethoxyphenyl]butanoic acid
CID 66097892
3-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-hydroxy-2,2-dimethylpropanoic acid
CID 62397664
1-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methylprop-2-en-1-ol
CID 79190781
1-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-(2-methoxyethyl)ethane-1,2-diamine
CID 62542549
methyl 3-[3,4-bis(difluoromethoxy)phenyl]-2,3-dihydroxypropanoate
CID 171865250
methyl 2-(4-ethoxyphenyl)propanoate
CID 62394502
2-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(phenylmethoxycarbonylamino)acetic acid
CID 113235736
methyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 71628157

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate?
The IUPAC name of methyl 2-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate (CID 141081328) is methyl 2-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate.
What is the SMILES notation for methyl 2-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate?
The canonical SMILES for methyl 2-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate is CCOc1cc(C(C)C(=O)OC)ccc1OC(F)F.
What is the InChIKey of methyl 2-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate?
The InChIKey is ORKHXGHFNDTRFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O4/c1-4-18-11-7-9(8(2)12(16)17-3)5-6-10(11)19-13(14)15/h5-8,13H,4H2,1-3H3.
What are the key properties of methyl 2-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate?
methyl 2-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate has a molecular weight of 274.26 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(difluoromethoxy)-3-ethoxyphenyl]propanoate is sourced from PubChem (CID 141081328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).