ethyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(4-fluorophenyl)methoxy]propanoate

C19H16ClF4NO4 — CID 2802435

IUPACethyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(4-fluorophenyl)methoxy]propanoate
SMILESCCOC(=O)C(NC(=O)c1cccc(Cl)c1)(OCc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C19H16ClF4NO4/c1-2-28-17(27)18(19(22,23)24,29-11-12-6-8-15(21)9-7-12)25-16(26)13-4-3-5-14(20)10-13/h3-10H,2,11H2,1H3,(H,25,26)
InChIKeyWHFWRQHNSUDGLF-UHFFFAOYSA-N
MW433.79 g/mol
LogP4.25
Rot. Bonds7

About ethyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(4-fluorophenyl)methoxy]propanoate

ethyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(4-fluorophenyl)methoxy]propanoate (PubChem CID 2802435) has the molecular formula C19H16ClF4NO4 and a molecular weight of 433.79 g/mol. Its IUPAC name is ethyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(4-fluorophenyl)methoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(4-fluorophenyl)methoxy]propanoate
PubChem CID2802435
Molecular FormulaC19H16ClF4NO4
Molecular Weight433.79 g/mol
Exact Mass433.07
IUPAC Nameethyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(4-fluorophenyl)methoxy]propanoate
SMILESCCOC(=O)C(NC(=O)c1cccc(Cl)c1)(OCc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C19H16ClF4NO4/c1-2-28-17(27)18(19(22,23)24,29-11-12-6-8-15(21)9-7-12)25-16(26)13-4-3-5-14(20)10-13/h3-10H,2,11H2,1H3,(H,25,26)
InChIKeyWHFWRQHNSUDGLF-UHFFFAOYSA-N
XLogP4.25
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.79
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(4-fluorophenyl)methoxy]propanoate?
The IUPAC name of ethyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(4-fluorophenyl)methoxy]propanoate (CID 2802435) is ethyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(4-fluorophenyl)methoxy]propanoate.
What is the SMILES notation for ethyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(4-fluorophenyl)methoxy]propanoate?
The canonical SMILES for ethyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(4-fluorophenyl)methoxy]propanoate is CCOC(=O)C(NC(=O)c1cccc(Cl)c1)(OCc1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of ethyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(4-fluorophenyl)methoxy]propanoate?
The InChIKey is WHFWRQHNSUDGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF4NO4/c1-2-28-17(27)18(19(22,23)24,29-11-12-6-8-15(21)9-7-12)25-16(26)13-4-3-5-14(20)10-13/h3-10H,2,11H2,1H3,(H,25,26).
What are the key properties of ethyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(4-fluorophenyl)methoxy]propanoate?
ethyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(4-fluorophenyl)methoxy]propanoate has a molecular weight of 433.79 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(4-fluorophenyl)methoxy]propanoate is sourced from PubChem (CID 2802435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).