3-[3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]phenyl]propanoic acid

C19H21F2NO4 — CID 122044373

IUPAC3-[3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]phenyl]propanoic acid
SMILESCCOc1cc(CNc2cccc(CCC(=O)O)c2)ccc1OC(F)F
InChIInChI=1S/C19H21F2NO4/c1-2-25-17-11-14(6-8-16(17)26-19(20)21)12-22-15-5-3-4-13(10-15)7-9-18(23)24/h3-6,8,10-11,19,22H,2,7,9,12H2,1H3,(H,23,24)
InChIKeyAOOXMHYJEYCZIG-UHFFFAOYSA-N
MW365.38 g/mol
LogP4.32
Rot. Bonds10

About 3-[3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]phenyl]propanoic acid

3-[3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]phenyl]propanoic acid (PubChem CID 122044373) has the molecular formula C19H21F2NO4 and a molecular weight of 365.38 g/mol. Its IUPAC name is 3-[3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]phenyl]propanoic acid
PubChem CID122044373
Molecular FormulaC19H21F2NO4
Molecular Weight365.38 g/mol
Exact Mass365.14
IUPAC Name3-[3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]phenyl]propanoic acid
SMILESCCOc1cc(CNc2cccc(CCC(=O)O)c2)ccc1OC(F)F
InChIInChI=1S/C19H21F2NO4/c1-2-25-17-11-14(6-8-16(17)26-19(20)21)12-22-15-5-3-4-13(10-15)7-9-18(23)24/h3-6,8,10-11,19,22H,2,7,9,12H2,1H3,(H,23,24)
InChIKeyAOOXMHYJEYCZIG-UHFFFAOYSA-N
XLogP4.32
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]phenyl]propanoic acid
CID 122044374
3-[3-[(3-ethoxy-4-methoxyphenyl)methylamino]phenyl]propanoic acid
CID 122044401
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]acetic acid
CID 43247472
2-[4-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]phenyl]ethanol
CID 110902628
3-[[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]methyl]benzoic acid
CID 120509977
N-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl]-N-methyl-3-(3-methylphenyl)propanamide
CID 55612210
3-[3-[(3-propoxyphenyl)methylamino]phenyl]propanoic acid
CID 122044223
5-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]pyrazine-2-carboxylic acid
CID 122047818
3-[3-ethoxy-4-[2-(2-ethoxyphenoxy)ethoxy]phenyl]propanoic acid
CID 20985123
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methyl-methylamino]-N-phenylpropanamide
CID 46406054
2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]-N-methylacetamide
CID 43214426
4-(difluoromethoxy)-3-ethoxy-N-phenylbenzamide
CID 3461612

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]phenyl]propanoic acid (CID 122044373) is 3-[3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]phenyl]propanoic acid is CCOc1cc(CNc2cccc(CCC(=O)O)c2)ccc1OC(F)F.
What is the InChIKey of 3-[3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]phenyl]propanoic acid?
The InChIKey is AOOXMHYJEYCZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F2NO4/c1-2-25-17-11-14(6-8-16(17)26-19(20)21)12-22-15-5-3-4-13(10-15)7-9-18(23)24/h3-6,8,10-11,19,22H,2,7,9,12H2,1H3,(H,23,24).
What are the key properties of 3-[3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]phenyl]propanoic acid?
3-[3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]phenyl]propanoic acid has a molecular weight of 365.38 g/mol, XLogP of 4.32, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]phenyl]propanoic acid is sourced from PubChem (CID 122044373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).