2,3-difluoro-5-[3-fluoro-5-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]phenyl]benzoic acid

C24H22F3NO4 — CID 123375715

IUPAC2,3-difluoro-5-[3-fluoro-5-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]phenyl]benzoic acid
SMILESCOc1cccc(C(C)NCCOc2cc(F)cc(-c3cc(F)c(F)c(C(=O)O)c3)c2)c1
InChIInChI=1S/C24H22F3NO4/c1-14(15-4-3-5-19(9-15)31-2)28-6-7-32-20-10-16(8-18(25)13-20)17-11-21(24(29)30)23(27)22(26)12-17/h3-5,8-14,28H,6-7H2,1-2H3,(H,29,30)
InChIKeyVRNNOUUSEKPZNN-UHFFFAOYSA-N
MW445.44 g/mol
LogP5.21
Rot. Bonds9

About 2,3-difluoro-5-[3-fluoro-5-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]phenyl]benzoic acid

2,3-difluoro-5-[3-fluoro-5-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]phenyl]benzoic acid (PubChem CID 123375715) has the molecular formula C24H22F3NO4 and a molecular weight of 445.44 g/mol. Its IUPAC name is 2,3-difluoro-5-[3-fluoro-5-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]phenyl]benzoic acid.

Molecular Properties

Compound Name2,3-difluoro-5-[3-fluoro-5-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]phenyl]benzoic acid
PubChem CID123375715
Molecular FormulaC24H22F3NO4
Molecular Weight445.44 g/mol
Exact Mass445.15
IUPAC Name2,3-difluoro-5-[3-fluoro-5-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]phenyl]benzoic acid
SMILESCOc1cccc(C(C)NCCOc2cc(F)cc(-c3cc(F)c(F)c(C(=O)O)c3)c2)c1
InChIInChI=1S/C24H22F3NO4/c1-14(15-4-3-5-19(9-15)31-2)28-6-7-32-20-10-16(8-18(25)13-20)17-11-21(24(29)30)23(27)22(26)12-17/h3-5,8-14,28H,6-7H2,1-2H3,(H,29,30)
InChIKeyVRNNOUUSEKPZNN-UHFFFAOYSA-N
XLogP5.21
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.44
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1S)-N-[2-(4-methoxyphenoxy)ethyl]-1-(3-methoxyphenyl)ethanamine
CID 95972955
3-[2-fluoro-5-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]phenyl]propanoic acid
CID 123951870
3-[5-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]-2-methylphenyl]propanoic acid
CID 123854166
5-[3-fluoro-5-[2-(1-naphthalen-1-ylethylamino)ethoxy]phenyl]-2-methylbenzoic acid
CID 123763594
2-[1-(3-methoxyphenyl)ethylamino]ethyl carbamate
CID 83210619
4-[1-(3-methoxyphenyl)ethylamino]butanoic acid
CID 54920471
6-[3-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]-5-(trifluoromethyl)phenyl]-3,8-dimethyl-4-oxochromene-2-carboxylic acid
CID 123178794
5-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]-2-methylfuran-3-carboxylic acid
CID 103258045
1-[5-[3-[2-[[(1R)-1-(3-methoxyphenyl)ethyl]amino]ethoxy]-5-(trifluoromethyl)phenyl]-3-methyl-1-benzofuran-2-yl]ethanone
CID 144950027
2-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]furan-3-carboxylic acid
CID 103258081
N-[2-(4-fluorophenyl)ethyl]-1-(3-methoxyphenyl)ethanamine
CID 43191768
5-[[[(1S)-1-(3-methoxyphenyl)ethyl]amino]methyl]-1-methylpyrazole-4-carboxylic acid
CID 104891434

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-5-[3-fluoro-5-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]phenyl]benzoic acid?
The IUPAC name of 2,3-difluoro-5-[3-fluoro-5-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]phenyl]benzoic acid (CID 123375715) is 2,3-difluoro-5-[3-fluoro-5-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]phenyl]benzoic acid.
What is the SMILES notation for 2,3-difluoro-5-[3-fluoro-5-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]phenyl]benzoic acid?
The canonical SMILES for 2,3-difluoro-5-[3-fluoro-5-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]phenyl]benzoic acid is COc1cccc(C(C)NCCOc2cc(F)cc(-c3cc(F)c(F)c(C(=O)O)c3)c2)c1.
What is the InChIKey of 2,3-difluoro-5-[3-fluoro-5-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]phenyl]benzoic acid?
The InChIKey is VRNNOUUSEKPZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3NO4/c1-14(15-4-3-5-19(9-15)31-2)28-6-7-32-20-10-16(8-18(25)13-20)17-11-21(24(29)30)23(27)22(26)12-17/h3-5,8-14,28H,6-7H2,1-2H3,(H,29,30).
What are the key properties of 2,3-difluoro-5-[3-fluoro-5-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]phenyl]benzoic acid?
2,3-difluoro-5-[3-fluoro-5-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]phenyl]benzoic acid has a molecular weight of 445.44 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-5-[3-fluoro-5-[2-[1-(3-methoxyphenyl)ethylamino]ethoxy]phenyl]benzoic acid is sourced from PubChem (CID 123375715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).