ethyl 4-[[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]benzoate

C15H10F11NO4 — CID 71672336

IUPACethyl 4-[[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C15H10F11NO4/c1-2-30-9(28)7-3-5-8(6-4-7)27-10(29)11(16,13(19,20)21)31-15(25,26)12(17,18)14(22,23)24/h3-6H,2H2,1H3,(H,27,29)
InChIKeyBCZCLFSAUXBCPM-UHFFFAOYSA-N
MW477.23 g/mol
LogP4.84
Rot. Bonds7

About ethyl 4-[[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]benzoate

ethyl 4-[[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]benzoate (PubChem CID 71672336) has the molecular formula C15H10F11NO4 and a molecular weight of 477.23 g/mol. Its IUPAC name is ethyl 4-[[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]benzoate
PubChem CID71672336
Molecular FormulaC15H10F11NO4
Molecular Weight477.23 g/mol
Exact Mass477.04
IUPAC Nameethyl 4-[[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C15H10F11NO4/c1-2-30-9(28)7-3-5-8(6-4-7)27-10(29)11(16,13(19,20)21)31-15(25,26)12(17,18)14(22,23)24/h3-6H,2H2,1H3,(H,27,29)
InChIKeyBCZCLFSAUXBCPM-UHFFFAOYSA-N
XLogP4.84
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.23
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4-[[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[(3-bromo-2,2-dimethylpropanoyl)amino]benzoate
CID 168817085
ethyl 4-[[3-(4-acetylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108969766
ethyl 4-[[3-(4-ethylanilino)-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108968302
4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 69242497
1,1,1,2,2,3,3,4,4,4-decafluorobutane;ethyl benzoate
CID 175158553
ethyl 4-[[(2R)-3-ethoxy-2-(ethoxycarbonylamino)-1,1,1-trifluoro-3-oxopropan-2-yl]amino]benzoate
CID 40560100
ethyl 4-[[(2S)-3-ethoxy-2-(ethoxycarbonylamino)-1,1,1-trifluoro-3-oxopropan-2-yl]amino]benzoate
CID 40560101
ethyl 4-(4-acetamidophenyl)benzoate
CID 134688952
ethyl 4-[[4-(1,1,2,2-tetrafluoroethoxy)phenyl]carbamoylamino]benzoate
CID 11632715
ethyl 4-[(4-iodobenzoyl)amino]benzoate
CID 1372273
ethyl 4-(3,3-dimethylbutanoylamino)benzoate
CID 4629358
2-methoxyethyl 4-[(2,2,2-trifluoroacetyl)amino]benzoate
CID 19169299

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]benzoate (CID 71672336) is ethyl 4-[[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(F)(OC(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of ethyl 4-[[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]benzoate?
The InChIKey is BCZCLFSAUXBCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F11NO4/c1-2-30-9(28)7-3-5-8(6-4-7)27-10(29)11(16,13(19,20)21)31-15(25,26)12(17,18)14(22,23)24/h3-6H,2H2,1H3,(H,27,29).
What are the key properties of ethyl 4-[[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]benzoate?
ethyl 4-[[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]benzoate has a molecular weight of 477.23 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2,3,3,3-tetrafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propanoyl]amino]benzoate is sourced from PubChem (CID 71672336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).