3-amino-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid

C26H22F3NO3 — CID 10288389

IUPAC3-amino-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid
SMILESNc1cc(C(=O)O)cc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccccc3)CCC2)c1
InChIInChI=1S/C26H22F3NO3/c27-26(28,29)19-9-10-24(33-15-16-5-2-1-3-6-16)23(14-19)22-8-4-7-21(22)17-11-18(25(31)32)13-20(30)12-17/h1-3,5-6,9-14H,4,7-8,15,30H2,(H,31,32)
InChIKeyJLWJKKKRIRCWAW-UHFFFAOYSA-N
MW453.46 g/mol
LogP6.66
Rot. Bonds6

About 3-amino-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid

3-amino-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid (PubChem CID 10288389) has the molecular formula C26H22F3NO3 and a molecular weight of 453.46 g/mol. Its IUPAC name is 3-amino-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid.

Molecular Properties

Compound Name3-amino-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid
PubChem CID10288389
Molecular FormulaC26H22F3NO3
Molecular Weight453.46 g/mol
Exact Mass453.16
IUPAC Name3-amino-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid
SMILESNc1cc(C(=O)O)cc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccccc3)CCC2)c1
InChIInChI=1S/C26H22F3NO3/c27-26(28,29)19-9-10-24(33-15-16-5-2-1-3-6-16)23(14-19)22-8-4-7-21(22)17-11-18(25(31)32)13-20(30)12-17/h1-3,5-6,9-14H,4,7-8,15,30H2,(H,31,32)
InChIKeyJLWJKKKRIRCWAW-UHFFFAOYSA-N
XLogP6.66
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[[4-[(4-Fluorophenyl)methoxy]-3-methylphenyl]methyl]amino]-benzoic acid
CID 155529721
3-carboxy-N-[(4E)-6-ethyl-2-(4-methoxyphenyl)-4H-chromen-4-ylidene]benzenaminium
CID 16193923
3-[[4-[(4-Fluorophenyl)methoxy]phenyl]methylamino]benzoic acid
CID 125623112
3-[[4-[[4-(Trifluoromethyl)phenyl]methoxy]phenyl]methylamino]benzoic acid
CID 155516878
3-Fluoro-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylamino]benzoic acid
CID 155523815
3-[[4-[(3,4-Difluorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid
CID 155525020
3-[[4-[(4-Fluorophenyl)methoxy]-3-methylphenyl]methyl-methylamino]benzoic acid
CID 155531716
3-[[4-[(2,4-Difluorophenyl)methoxy]phenyl]methylamino]benzoic acid
CID 155531862
3-[[4-[(3,4-Difluorophenyl)methoxy]phenyl]methylamino]benzoic acid
CID 155533072
3-[[4-[(2,4-Difluorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid
CID 155550405
3-[[4-[(4-Iodophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid
CID 155555340
3-Fluoro-5-[[4-[(4-fluorophenyl)methoxy]-3-methylphenyl]methylamino]benzoic acid
CID 155569128

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid?
The IUPAC name of 3-amino-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid (CID 10288389) is 3-amino-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid.
What is the SMILES notation for 3-amino-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid?
The canonical SMILES for 3-amino-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid is Nc1cc(C(=O)O)cc(C2=C(c3cc(C(F)(F)F)ccc3OCc3ccccc3)CCC2)c1.
What is the InChIKey of 3-amino-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid?
The InChIKey is JLWJKKKRIRCWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO3/c27-26(28,29)19-9-10-24(33-15-16-5-2-1-3-6-16)23(14-19)22-8-4-7-21(22)17-11-18(25(31)32)13-20(30)12-17/h1-3,5-6,9-14H,4,7-8,15,30H2,(H,31,32).
What are the key properties of 3-amino-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid?
3-amino-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid has a molecular weight of 453.46 g/mol, XLogP of 6.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[2-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]cyclopenten-1-yl]benzoic acid is sourced from PubChem (CID 10288389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).