ethyl 2-[3-[2-[2-(2-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]acetate

C25H32FNO4 — CID 67166668

IUPACethyl 2-[3-[2-[2-(2-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(CCN(CCc2ccccc2F)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H32FNO4/c1-5-30-23(28)18-20-10-8-9-19(17-20)13-15-27(24(29)31-25(2,3)4)16-14-21-11-6-7-12-22(21)26/h6-12,17H,5,13-16,18H2,1-4H3
InChIKeyQMDDGJJWCJTYCO-UHFFFAOYSA-N
MW429.53 g/mol
LogP4.95
Rot. Bonds9

About ethyl 2-[3-[2-[2-(2-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]acetate

ethyl 2-[3-[2-[2-(2-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]acetate (PubChem CID 67166668) has the molecular formula C25H32FNO4 and a molecular weight of 429.53 g/mol. Its IUPAC name is ethyl 2-[3-[2-[2-(2-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-[2-[2-(2-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]acetate
PubChem CID67166668
Molecular FormulaC25H32FNO4
Molecular Weight429.53 g/mol
Exact Mass429.23
IUPAC Nameethyl 2-[3-[2-[2-(2-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]acetate
SMILESCCOC(=O)Cc1cccc(CCN(CCc2ccccc2F)C(=O)OC(C)(C)C)c1
InChIInChI=1S/C25H32FNO4/c1-5-30-23(28)18-20-10-8-9-19(17-20)13-15-27(24(29)31-25(2,3)4)16-14-21-11-6-7-12-22(21)26/h6-12,17H,5,13-16,18H2,1-4H3
InChIKeyQMDDGJJWCJTYCO-UHFFFAOYSA-N
XLogP4.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.53
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-[2-(2-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]acetate?
The IUPAC name of ethyl 2-[3-[2-[2-(2-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]acetate (CID 67166668) is ethyl 2-[3-[2-[2-(2-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-[2-[2-(2-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]acetate?
The canonical SMILES for ethyl 2-[3-[2-[2-(2-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]acetate is CCOC(=O)Cc1cccc(CCN(CCc2ccccc2F)C(=O)OC(C)(C)C)c1.
What is the InChIKey of ethyl 2-[3-[2-[2-(2-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]acetate?
The InChIKey is QMDDGJJWCJTYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FNO4/c1-5-30-23(28)18-20-10-8-9-19(17-20)13-15-27(24(29)31-25(2,3)4)16-14-21-11-6-7-12-22(21)26/h6-12,17H,5,13-16,18H2,1-4H3.
What are the key properties of ethyl 2-[3-[2-[2-(2-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]acetate?
ethyl 2-[3-[2-[2-(2-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]acetate has a molecular weight of 429.53 g/mol, XLogP of 4.95, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-[2-(2-fluorophenyl)ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl]acetate is sourced from PubChem (CID 67166668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).