ethyl 3-oxo-3-[2,3,5-trifluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]phenyl]propanoate

C22H20F3NO5 — CID 10388243

IUPACethyl 3-oxo-3-[2,3,5-trifluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]phenyl]propanoate
SMILESCCOC(=O)CC(=O)c1cc(F)c(C2(NC(=O)OCc3ccccc3)CC2)c(F)c1F
InChIInChI=1S/C22H20F3NO5/c1-2-30-17(28)11-16(27)14-10-15(23)18(20(25)19(14)24)22(8-9-22)26-21(29)31-12-13-6-4-3-5-7-13/h3-7,10H,2,8-9,11-12H2,1H3,(H,26,29)
InChIKeyCXJSSHMCYLXTQW-UHFFFAOYSA-N
MW435.40 g/mol
LogP4.16
Rot. Bonds8

About ethyl 3-oxo-3-[2,3,5-trifluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]phenyl]propanoate

ethyl 3-oxo-3-[2,3,5-trifluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]phenyl]propanoate (PubChem CID 10388243) has the molecular formula C22H20F3NO5 and a molecular weight of 435.40 g/mol. Its IUPAC name is ethyl 3-oxo-3-[2,3,5-trifluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-oxo-3-[2,3,5-trifluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]phenyl]propanoate
PubChem CID10388243
Molecular FormulaC22H20F3NO5
Molecular Weight435.40 g/mol
Exact Mass435.13
IUPAC Nameethyl 3-oxo-3-[2,3,5-trifluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]phenyl]propanoate
SMILESCCOC(=O)CC(=O)c1cc(F)c(C2(NC(=O)OCc3ccccc3)CC2)c(F)c1F
InChIInChI=1S/C22H20F3NO5/c1-2-30-17(28)11-16(27)14-10-15(23)18(20(25)19(14)24)22(8-9-22)26-21(29)31-12-13-6-4-3-5-7-13/h3-7,10H,2,8-9,11-12H2,1H3,(H,26,29)
InChIKeyCXJSSHMCYLXTQW-UHFFFAOYSA-N
XLogP4.16
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-oxo-3-[2,3,5-trifluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]phenyl]propanoate?
The IUPAC name of ethyl 3-oxo-3-[2,3,5-trifluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]phenyl]propanoate (CID 10388243) is ethyl 3-oxo-3-[2,3,5-trifluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-oxo-3-[2,3,5-trifluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-oxo-3-[2,3,5-trifluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]phenyl]propanoate is CCOC(=O)CC(=O)c1cc(F)c(C2(NC(=O)OCc3ccccc3)CC2)c(F)c1F.
What is the InChIKey of ethyl 3-oxo-3-[2,3,5-trifluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]phenyl]propanoate?
The InChIKey is CXJSSHMCYLXTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO5/c1-2-30-17(28)11-16(27)14-10-15(23)18(20(25)19(14)24)22(8-9-22)26-21(29)31-12-13-6-4-3-5-7-13/h3-7,10H,2,8-9,11-12H2,1H3,(H,26,29).
What are the key properties of ethyl 3-oxo-3-[2,3,5-trifluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]phenyl]propanoate?
ethyl 3-oxo-3-[2,3,5-trifluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]phenyl]propanoate has a molecular weight of 435.40 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-oxo-3-[2,3,5-trifluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]phenyl]propanoate is sourced from PubChem (CID 10388243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).