benzyl 2-[2-(2-fluorophenyl)ethoxycarbonylamino]-3-phenylpropanoate

C25H24FNO4 — CID 6736737

IUPACbenzyl 2-[2-(2-fluorophenyl)ethoxycarbonylamino]-3-phenylpropanoate
SMILESO=C(NC(Cc1ccccc1)C(=O)OCc1ccccc1)OCCc1ccccc1F
InChIInChI=1S/C25H24FNO4/c26-22-14-8-7-13-21(22)15-16-30-25(29)27-23(17-19-9-3-1-4-10-19)24(28)31-18-20-11-5-2-6-12-20/h1-14,23H,15-18H2,(H,27,29)
InChIKeyGCJVYEWIHNBFSL-UHFFFAOYSA-N
MW421.47 g/mol
LogP4.45
Rot. Bonds9

About benzyl 2-[2-(2-fluorophenyl)ethoxycarbonylamino]-3-phenylpropanoate

benzyl 2-[2-(2-fluorophenyl)ethoxycarbonylamino]-3-phenylpropanoate (PubChem CID 6736737) has the molecular formula C25H24FNO4 and a molecular weight of 421.47 g/mol. Its IUPAC name is benzyl 2-[2-(2-fluorophenyl)ethoxycarbonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namebenzyl 2-[2-(2-fluorophenyl)ethoxycarbonylamino]-3-phenylpropanoate
PubChem CID6736737
Molecular FormulaC25H24FNO4
Molecular Weight421.47 g/mol
Exact Mass421.17
IUPAC Namebenzyl 2-[2-(2-fluorophenyl)ethoxycarbonylamino]-3-phenylpropanoate
SMILESO=C(NC(Cc1ccccc1)C(=O)OCc1ccccc1)OCCc1ccccc1F
InChIInChI=1S/C25H24FNO4/c26-22-14-8-7-13-21(22)15-16-30-25(29)27-23(17-19-9-3-1-4-10-19)24(28)31-18-20-11-5-2-6-12-20/h1-14,23H,15-18H2,(H,27,29)
InChIKeyGCJVYEWIHNBFSL-UHFFFAOYSA-N
XLogP4.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-(2-fluorophenyl)ethoxycarbonylamino]-3-phenylpropanoate?
The IUPAC name of benzyl 2-[2-(2-fluorophenyl)ethoxycarbonylamino]-3-phenylpropanoate (CID 6736737) is benzyl 2-[2-(2-fluorophenyl)ethoxycarbonylamino]-3-phenylpropanoate.
What is the SMILES notation for benzyl 2-[2-(2-fluorophenyl)ethoxycarbonylamino]-3-phenylpropanoate?
The canonical SMILES for benzyl 2-[2-(2-fluorophenyl)ethoxycarbonylamino]-3-phenylpropanoate is O=C(NC(Cc1ccccc1)C(=O)OCc1ccccc1)OCCc1ccccc1F.
What is the InChIKey of benzyl 2-[2-(2-fluorophenyl)ethoxycarbonylamino]-3-phenylpropanoate?
The InChIKey is GCJVYEWIHNBFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNO4/c26-22-14-8-7-13-21(22)15-16-30-25(29)27-23(17-19-9-3-1-4-10-19)24(28)31-18-20-11-5-2-6-12-20/h1-14,23H,15-18H2,(H,27,29).
What are the key properties of benzyl 2-[2-(2-fluorophenyl)ethoxycarbonylamino]-3-phenylpropanoate?
benzyl 2-[2-(2-fluorophenyl)ethoxycarbonylamino]-3-phenylpropanoate has a molecular weight of 421.47 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-(2-fluorophenyl)ethoxycarbonylamino]-3-phenylpropanoate is sourced from PubChem (CID 6736737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).