3-[[2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid

C22H20FNO4 — CID 17059187

IUPAC3-[[2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NCc1ccccc1OCc1ccccc1F
InChIInChI=1S/C22H20FNO4/c1-27-21-11-10-15(22(25)26)12-19(21)24-13-16-6-3-5-9-20(16)28-14-17-7-2-4-8-18(17)23/h2-12,24H,13-14H2,1H3,(H,25,26)
InChIKeyHGVUPDMZAKZDTF-UHFFFAOYSA-N
MW381.40 g/mol
LogP4.72
Rot. Bonds8

About 3-[[2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid

3-[[2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid (PubChem CID 17059187) has the molecular formula C22H20FNO4 and a molecular weight of 381.40 g/mol. Its IUPAC name is 3-[[2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid
PubChem CID17059187
Molecular FormulaC22H20FNO4
Molecular Weight381.40 g/mol
Exact Mass381.14
IUPAC Name3-[[2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NCc1ccccc1OCc1ccccc1F
InChIInChI=1S/C22H20FNO4/c1-27-21-11-10-15(22(25)26)12-19(21)24-13-16-6-3-5-9-20(16)28-14-17-7-2-4-8-18(17)23/h2-12,24H,13-14H2,1H3,(H,25,26)
InChIKeyHGVUPDMZAKZDTF-UHFFFAOYSA-N
XLogP4.72
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[6-bromo-2-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]-3-methylbenzoic acid
CID 66544243
3-[[2-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid
CID 66540182
3-fluoro-4-[(2-methoxyphenoxy)methyl]benzoic acid
CID 63072909
4-[[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]methylamino]-3-methylbenzoic acid
CID 17059568
3-[[2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid
CID 17059181
3-[(4-fluorophenyl)methylamino]-4-methoxybenzoic acid
CID 17058964
4-[[2-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]benzoic acid
CID 66540148
4-methoxy-3-[[3-methoxy-2-[(4-methylphenyl)methoxy]phenyl]methylamino]benzoic acid
CID 17058758
4-[(2,3-difluorophenyl)methoxy]-3-methoxybenzoic acid
CID 43233816
3-[[2-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methylbenzoic acid
CID 66542534
1-[4-fluoro-3-[(2-methoxyphenyl)methylamino]phenyl]ethanone
CID 82535518
3,5-difluoro-4-[(2-methoxyphenyl)methylamino]benzoic acid
CID 63183498

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid?
The IUPAC name of 3-[[2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid (CID 17059187) is 3-[[2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[[2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid?
The canonical SMILES for 3-[[2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1NCc1ccccc1OCc1ccccc1F.
What is the InChIKey of 3-[[2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid?
The InChIKey is HGVUPDMZAKZDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FNO4/c1-27-21-11-10-15(22(25)26)12-19(21)24-13-16-6-3-5-9-20(16)28-14-17-7-2-4-8-18(17)23/h2-12,24H,13-14H2,1H3,(H,25,26).
What are the key properties of 3-[[2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid?
3-[[2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid has a molecular weight of 381.40 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-fluorophenyl)methoxy]phenyl]methylamino]-4-methoxybenzoic acid is sourced from PubChem (CID 17059187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).