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

C18H19F2NO4 — CID 122044374

IUPAC3-[3-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]phenyl]propanoic acid
SMILESCOc1ccc(CNc2cccc(CCC(=O)O)c2)cc1OC(F)F
InChIInChI=1S/C18H19F2NO4/c1-24-15-7-5-13(10-16(15)25-18(19)20)11-21-14-4-2-3-12(9-14)6-8-17(22)23/h2-5,7,9-10,18,21H,6,8,11H2,1H3,(H,22,23)
InChIKeyUVFJBTDMUVGILW-UHFFFAOYSA-N
MW351.35 g/mol
LogP3.93
Rot. Bonds9

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

3-[3-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]phenyl]propanoic acid (PubChem CID 122044374) has the molecular formula C18H19F2NO4 and a molecular weight of 351.35 g/mol. Its IUPAC name is 3-[3-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]phenyl]propanoic acid
PubChem CID122044374
Molecular FormulaC18H19F2NO4
Molecular Weight351.35 g/mol
Exact Mass351.13
IUPAC Name3-[3-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]phenyl]propanoic acid
SMILESCOc1ccc(CNc2cccc(CCC(=O)O)c2)cc1OC(F)F
InChIInChI=1S/C18H19F2NO4/c1-24-15-7-5-13(10-16(15)25-18(19)20)11-21-14-4-2-3-12(9-14)6-8-17(22)23/h2-5,7,9-10,18,21H,6,8,11H2,1H3,(H,22,23)
InChIKeyUVFJBTDMUVGILW-UHFFFAOYSA-N
XLogP3.93
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.35
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylamino]phenyl]propanoic acid
CID 122044373
3-[3-[(3-ethoxy-4-methoxyphenyl)methylamino]phenyl]propanoic acid
CID 122044401
5-[3-(difluoromethoxy)-4-methoxyphenyl]pentanoic acid
CID 114193865
3-[3-[(2,4,6-trimethoxyphenyl)methylamino]phenyl]propanoic acid
CID 122044436
3-[3-[(2-chloro-3,4-dimethoxyphenyl)methylamino]phenyl]propanoic acid
CID 122044178
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-3,5-dimethylaniline
CID 78851352
3-(difluoromethoxy)-4-methoxy-N-[(4-methylphenyl)methyl]aniline
CID 43731316
N-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]aniline
CID 39371034
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]-2-methylpropanamide
CID 61212743
3-[3-[(3-propoxyphenyl)methylamino]phenyl]propanoic acid
CID 122044223
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]-N-methylpropanamide
CID 61057407
3-[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]benzamide
CID 71913606

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[3-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]phenyl]propanoic acid (CID 122044374) is 3-[3-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]phenyl]propanoic acid is COc1ccc(CNc2cccc(CCC(=O)O)c2)cc1OC(F)F.
What is the InChIKey of 3-[3-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]phenyl]propanoic acid?
The InChIKey is UVFJBTDMUVGILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2NO4/c1-24-15-7-5-13(10-16(15)25-18(19)20)11-21-14-4-2-3-12(9-14)6-8-17(22)23/h2-5,7,9-10,18,21H,6,8,11H2,1H3,(H,22,23).
What are the key properties of 3-[3-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]phenyl]propanoic acid?
3-[3-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]phenyl]propanoic acid has a molecular weight of 351.35 g/mol, XLogP of 3.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]phenyl]propanoic acid is sourced from PubChem (CID 122044374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).