3-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-5-fluorobenzoic acid

C21H16ClF2NO3 — CID 155519415

IUPAC3-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)cc(NCc2ccc(OCc3ccc(F)cc3)c(Cl)c2)c1
InChIInChI=1S/C21H16ClF2NO3/c22-19-7-14(11-25-18-9-15(21(26)27)8-17(24)10-18)3-6-20(19)28-12-13-1-4-16(23)5-2-13/h1-10,25H,11-12H2,(H,26,27)
InChIKeyZDIHNXCAUNDCCX-UHFFFAOYSA-N
MW403.81 g/mol
LogP5.51
Rot. Bonds7

About 3-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-5-fluorobenzoic acid

3-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-5-fluorobenzoic acid (PubChem CID 155519415) has the molecular formula C21H16ClF2NO3 and a molecular weight of 403.81 g/mol. Its IUPAC name is 3-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-5-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-5-fluorobenzoic acid
PubChem CID155519415
Molecular FormulaC21H16ClF2NO3
Molecular Weight403.81 g/mol
Exact Mass403.08
IUPAC Name3-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-5-fluorobenzoic acid
SMILESO=C(O)c1cc(F)cc(NCc2ccc(OCc3ccc(F)cc3)c(Cl)c2)c1
InChIInChI=1S/C21H16ClF2NO3/c22-19-7-14(11-25-18-9-15(21(26)27)8-17(24)10-18)3-6-20(19)28-12-13-1-4-16(23)5-2-13/h1-10,25H,11-12H2,(H,26,27)
InChIKeyZDIHNXCAUNDCCX-UHFFFAOYSA-N
XLogP5.51
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.81
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-[(4-Chlorophenyl)methoxy]phenyl]methylamino]benzoic acid
CID 125616706
3-[[4-[(4-Methoxyphenyl)methoxy]phenyl]methylamino]benzoic acid
CID 139501186
3-[[[4-[(4-Fluorophenyl)methoxy]-3-methylphenyl]methyl]amino]-benzoic acid
CID 155529721
3-[[(3-Chloro-4-ethoxyphenyl)-oxomethyl]amino]benzoic acid
CID 839457
3-[(3-Chloro-4-ethoxybenzoyl)amino]-2-methylbenzoic acid
CID 839470
3-[(3,5-Dichloro-4-ethoxybenzoyl)amino]benzoic acid
CID 1026303
3,5-Bis[(3-chloro-4-ethoxybenzoyl)amino]benzoic acid
CID 1026323
3-[[(E)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 1516220
3-chloro-N-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]-4-methoxybenzamide
CID 90656242
3-[[4-[(4-Fluorophenyl)methoxy]phenyl]methylamino]benzoic acid
CID 125623112
3-[[4-[[4-(Trifluoromethyl)phenyl]methoxy]phenyl]methylamino]benzoic acid
CID 155516878
3-[[4-[(4-Fluorophenyl)methoxy]phenyl]methyl-methylamino]benzoic acid
CID 155520333

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-5-fluorobenzoic acid?
The IUPAC name of 3-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-5-fluorobenzoic acid (CID 155519415) is 3-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-5-fluorobenzoic acid.
What is the SMILES notation for 3-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-5-fluorobenzoic acid?
The canonical SMILES for 3-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-5-fluorobenzoic acid is O=C(O)c1cc(F)cc(NCc2ccc(OCc3ccc(F)cc3)c(Cl)c2)c1.
What is the InChIKey of 3-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-5-fluorobenzoic acid?
The InChIKey is ZDIHNXCAUNDCCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF2NO3/c22-19-7-14(11-25-18-9-15(21(26)27)8-17(24)10-18)3-6-20(19)28-12-13-1-4-16(23)5-2-13/h1-10,25H,11-12H2,(H,26,27).
What are the key properties of 3-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-5-fluorobenzoic acid?
3-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-5-fluorobenzoic acid has a molecular weight of 403.81 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylamino]-5-fluorobenzoic acid is sourced from PubChem (CID 155519415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).