tert-butyl 2-[2-[[3-[3-(1-amino-2-fluoroethyl)-2-fluorophenyl]-5-(5-hydroxypentylamino)phenyl]methoxy]phenyl]acetate

C32H40F2N2O4 — CID 144778107

IUPACtert-butyl 2-[2-[[3-[3-(1-amino-2-fluoroethyl)-2-fluorophenyl]-5-(5-hydroxypentylamino)phenyl]methoxy]phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccccc1OCc1cc(NCCCCCO)cc(-c2cccc(C(N)CF)c2F)c1
InChIInChI=1S/C32H40F2N2O4/c1-32(2,3)40-30(38)19-23-10-5-6-13-29(23)39-21-22-16-24(18-25(17-22)36-14-7-4-8-15-37)26-11-9-12-27(31(26)34)28(35)20-33/h5-6,9-13,16-18,28,36-37H,4,7-8,14-15,19-21,35H2,1-3H3
InChIKeyMGTVBGCEYANWIB-UHFFFAOYSA-N
MW554.68 g/mol
LogP6.50
Rot. Bonds14

About tert-butyl 2-[2-[[3-[3-(1-amino-2-fluoroethyl)-2-fluorophenyl]-5-(5-hydroxypentylamino)phenyl]methoxy]phenyl]acetate

tert-butyl 2-[2-[[3-[3-(1-amino-2-fluoroethyl)-2-fluorophenyl]-5-(5-hydroxypentylamino)phenyl]methoxy]phenyl]acetate (PubChem CID 144778107) has the molecular formula C32H40F2N2O4 and a molecular weight of 554.68 g/mol. Its IUPAC name is tert-butyl 2-[2-[[3-[3-(1-amino-2-fluoroethyl)-2-fluorophenyl]-5-(5-hydroxypentylamino)phenyl]methoxy]phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[[3-[3-(1-amino-2-fluoroethyl)-2-fluorophenyl]-5-(5-hydroxypentylamino)phenyl]methoxy]phenyl]acetate
PubChem CID144778107
Molecular FormulaC32H40F2N2O4
Molecular Weight554.68 g/mol
Exact Mass554.30
IUPAC Nametert-butyl 2-[2-[[3-[3-(1-amino-2-fluoroethyl)-2-fluorophenyl]-5-(5-hydroxypentylamino)phenyl]methoxy]phenyl]acetate
SMILESCC(C)(C)OC(=O)Cc1ccccc1OCc1cc(NCCCCCO)cc(-c2cccc(C(N)CF)c2F)c1
InChIInChI=1S/C32H40F2N2O4/c1-32(2,3)40-30(38)19-23-10-5-6-13-29(23)39-21-22-16-24(18-25(17-22)36-14-7-4-8-15-37)26-11-9-12-27(31(26)34)28(35)20-33/h5-6,9-13,16-18,28,36-37H,4,7-8,14-15,19-21,35H2,1-3H3
InChIKeyMGTVBGCEYANWIB-UHFFFAOYSA-N
XLogP6.50
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.68
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[2-[[3-[3-(1-amino-2-fluoroethyl)-2-fluorophenyl]-5-(5-hydroxypentylamino)phenyl]methoxy]phenyl]acetate with MolForge

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Related Compounds

tert-butyl 2-[2-[[3-(2,2-difluoroethylamino)-5-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]phenyl]methoxy]phenyl]acetate
CID 121347533
tert-butyl 2-[2-[[3-[2-fluoro-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]-5-(2-methoxyethylamino)phenyl]methoxy]phenyl]acetate
CID 144778237
2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-(propan-2-ylamino)phenyl]methoxy]phenyl]acetic acid
CID 121347699
2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-[(2,2-difluorocyclopropyl)methylamino]phenyl]methoxy]phenyl]acetic acid
CID 123891587
2-[2-[[3-[3-(1-amino-2-fluoroethyl)-2-fluorophenyl]-5-(methoxymethyl)phenyl]methoxy]phenyl]acetaldehyde;methanol
CID 144778141
tert-butyl 2-[2-[[3-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-(2-pyridin-4-ylethenyl)phenyl]methoxy]phenyl]acetate
CID 123185835
tert-butyl 2-[2-[[3-[2-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-(pyridin-2-ylmethoxy)phenyl]methoxy]phenyl]acetate
CID 121347522
2-[2-[[3-[3-[(1R)-1-aminoethyl]-2-fluorophenyl]-5-(oxolan-2-ylmethylamino)phenyl]methoxy]phenyl]acetic acid
CID 121347404
2-[2-[[3-[3-(1-aminoethyl)-2-fluorophenyl]-5-methylsulfonylphenyl]methoxy]phenyl]acetic acid
CID 121347490
tert-butyl 2-[2-[[3-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]-5-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]phenyl]methoxy]phenyl]acetate
CID 121354483
1-[3-[3-[(2-ethylphenoxy)methyl]-5-(1-oxa-7-azaspiro[3.4]octan-7-yl)phenyl]-2-fluorophenyl]-2-fluoroethanamine
CID 172524515
2-[2-[[3-[3-(aminomethyl)-2-fluorophenyl]-5-(2-fluoroethylamino)phenyl]methoxy]phenyl]acetaldehyde
CID 144778200

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[[3-[3-(1-amino-2-fluoroethyl)-2-fluorophenyl]-5-(5-hydroxypentylamino)phenyl]methoxy]phenyl]acetate?
The IUPAC name of tert-butyl 2-[2-[[3-[3-(1-amino-2-fluoroethyl)-2-fluorophenyl]-5-(5-hydroxypentylamino)phenyl]methoxy]phenyl]acetate (CID 144778107) is tert-butyl 2-[2-[[3-[3-(1-amino-2-fluoroethyl)-2-fluorophenyl]-5-(5-hydroxypentylamino)phenyl]methoxy]phenyl]acetate.
What is the SMILES notation for tert-butyl 2-[2-[[3-[3-(1-amino-2-fluoroethyl)-2-fluorophenyl]-5-(5-hydroxypentylamino)phenyl]methoxy]phenyl]acetate?
The canonical SMILES for tert-butyl 2-[2-[[3-[3-(1-amino-2-fluoroethyl)-2-fluorophenyl]-5-(5-hydroxypentylamino)phenyl]methoxy]phenyl]acetate is CC(C)(C)OC(=O)Cc1ccccc1OCc1cc(NCCCCCO)cc(-c2cccc(C(N)CF)c2F)c1.
What is the InChIKey of tert-butyl 2-[2-[[3-[3-(1-amino-2-fluoroethyl)-2-fluorophenyl]-5-(5-hydroxypentylamino)phenyl]methoxy]phenyl]acetate?
The InChIKey is MGTVBGCEYANWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F2N2O4/c1-32(2,3)40-30(38)19-23-10-5-6-13-29(23)39-21-22-16-24(18-25(17-22)36-14-7-4-8-15-37)26-11-9-12-27(31(26)34)28(35)20-33/h5-6,9-13,16-18,28,36-37H,4,7-8,14-15,19-21,35H2,1-3H3.
What are the key properties of tert-butyl 2-[2-[[3-[3-(1-amino-2-fluoroethyl)-2-fluorophenyl]-5-(5-hydroxypentylamino)phenyl]methoxy]phenyl]acetate?
tert-butyl 2-[2-[[3-[3-(1-amino-2-fluoroethyl)-2-fluorophenyl]-5-(5-hydroxypentylamino)phenyl]methoxy]phenyl]acetate has a molecular weight of 554.68 g/mol, XLogP of 6.50, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[[3-[3-(1-amino-2-fluoroethyl)-2-fluorophenyl]-5-(5-hydroxypentylamino)phenyl]methoxy]phenyl]acetate is sourced from PubChem (CID 144778107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).