[4-chloro-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoyl]phenyl] propanoate

C17H12ClF4NO4 — CID 167277823

IUPAC[4-chloro-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoyl]phenyl] propanoate
SMILESCCC(=O)Oc1cc(F)c(Cl)cc1C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H12ClF4NO4/c1-2-15(24)26-14-8-13(19)12(18)7-11(14)16(25)23-9-3-5-10(6-4-9)27-17(20,21)22/h3-8H,2H2,1H3,(H,23,25)
InChIKeyPIOUWRCQENENHF-UHFFFAOYSA-N
MW405.73 g/mol
LogP4.95
Rot. Bonds5

About [4-chloro-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoyl]phenyl] propanoate

[4-chloro-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoyl]phenyl] propanoate (PubChem CID 167277823) has the molecular formula C17H12ClF4NO4 and a molecular weight of 405.73 g/mol. Its IUPAC name is [4-chloro-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoyl]phenyl] propanoate.

Molecular Properties

Compound Name[4-chloro-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoyl]phenyl] propanoate
PubChem CID167277823
Molecular FormulaC17H12ClF4NO4
Molecular Weight405.73 g/mol
Exact Mass405.04
IUPAC Name[4-chloro-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoyl]phenyl] propanoate
SMILESCCC(=O)Oc1cc(F)c(Cl)cc1C(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H12ClF4NO4/c1-2-15(24)26-14-8-13(19)12(18)7-11(14)16(25)23-9-3-5-10(6-4-9)27-17(20,21)22/h3-8H,2H2,1H3,(H,23,25)
InChIKeyPIOUWRCQENENHF-UHFFFAOYSA-N
XLogP4.95
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.73
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoyl]phenyl] propanoate?
The IUPAC name of [4-chloro-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoyl]phenyl] propanoate (CID 167277823) is [4-chloro-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoyl]phenyl] propanoate.
What is the SMILES notation for [4-chloro-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoyl]phenyl] propanoate?
The canonical SMILES for [4-chloro-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoyl]phenyl] propanoate is CCC(=O)Oc1cc(F)c(Cl)cc1C(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of [4-chloro-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoyl]phenyl] propanoate?
The InChIKey is PIOUWRCQENENHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF4NO4/c1-2-15(24)26-14-8-13(19)12(18)7-11(14)16(25)23-9-3-5-10(6-4-9)27-17(20,21)22/h3-8H,2H2,1H3,(H,23,25).
What are the key properties of [4-chloro-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoyl]phenyl] propanoate?
[4-chloro-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoyl]phenyl] propanoate has a molecular weight of 405.73 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]carbamoyl]phenyl] propanoate is sourced from PubChem (CID 167277823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).