methyl 3-amino-5-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoate

C26H22ClF2NO3 — CID 91332984

IUPACmethyl 3-amino-5-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoate
SMILESCOC(=O)c1cc(N)cc(C2=C(c3cc(Cl)ccc3OCc3ccc(F)cc3F)CCC2)c1
InChIInChI=1S/C26H22ClF2NO3/c1-32-26(31)17-9-16(10-20(30)11-17)21-3-2-4-22(21)23-12-18(27)6-8-25(23)33-14-15-5-7-19(28)13-24(15)29/h5-13H,2-4,14,30H2,1H3
InChIKeyAWBUPIZTEFKZDP-UHFFFAOYSA-N
MW469.92 g/mol
LogP6.66
Rot. Bonds6

About methyl 3-amino-5-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoate

methyl 3-amino-5-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoate (PubChem CID 91332984) has the molecular formula C26H22ClF2NO3 and a molecular weight of 469.92 g/mol. Its IUPAC name is methyl 3-amino-5-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-5-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoate
PubChem CID91332984
Molecular FormulaC26H22ClF2NO3
Molecular Weight469.92 g/mol
Exact Mass469.13
IUPAC Namemethyl 3-amino-5-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoate
SMILESCOC(=O)c1cc(N)cc(C2=C(c3cc(Cl)ccc3OCc3ccc(F)cc3F)CCC2)c1
InChIInChI=1S/C26H22ClF2NO3/c1-32-26(31)17-9-16(10-20(30)11-17)21-3-2-4-22(21)23-12-18(27)6-8-25(23)33-14-15-5-7-19(28)13-24(15)29/h5-13H,2-4,14,30H2,1H3
InChIKeyAWBUPIZTEFKZDP-UHFFFAOYSA-N
XLogP6.66
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.92
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoate?
The IUPAC name of methyl 3-amino-5-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoate (CID 91332984) is methyl 3-amino-5-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoate.
What is the SMILES notation for methyl 3-amino-5-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoate?
The canonical SMILES for methyl 3-amino-5-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoate is COC(=O)c1cc(N)cc(C2=C(c3cc(Cl)ccc3OCc3ccc(F)cc3F)CCC2)c1.
What is the InChIKey of methyl 3-amino-5-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoate?
The InChIKey is AWBUPIZTEFKZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF2NO3/c1-32-26(31)17-9-16(10-20(30)11-17)21-3-2-4-22(21)23-12-18(27)6-8-25(23)33-14-15-5-7-19(28)13-24(15)29/h5-13H,2-4,14,30H2,1H3.
What are the key properties of methyl 3-amino-5-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoate?
methyl 3-amino-5-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoate has a molecular weight of 469.92 g/mol, XLogP of 6.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-[2-[5-chloro-2-[(2,4-difluorophenyl)methoxy]phenyl]cyclopenten-1-yl]benzoate is sourced from PubChem (CID 91332984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).