[3-[(E)-4-[4-(trifluoromethyl)phenoxy]but-2-enoxy]phenyl] N-methylcarbamate

C19H18F3NO4 — CID 50923921

IUPAC[3-[(E)-4-[4-(trifluoromethyl)phenoxy]but-2-enoxy]phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc(OC/C=C/COc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C19H18F3NO4/c1-23-18(24)27-17-6-4-5-16(13-17)26-12-3-2-11-25-15-9-7-14(8-10-15)19(20,21)22/h2-10,13H,11-12H2,1H3,(H,23,24)/b3-2+
InChIKeyRCWPERZUJYMJRA-NSCUHMNNSA-N
MW381.35 g/mol
LogP4.44
Rot. Bonds7

About [3-[(E)-4-[4-(trifluoromethyl)phenoxy]but-2-enoxy]phenyl] N-methylcarbamate

[3-[(E)-4-[4-(trifluoromethyl)phenoxy]but-2-enoxy]phenyl] N-methylcarbamate (PubChem CID 50923921) has the molecular formula C19H18F3NO4 and a molecular weight of 381.35 g/mol. Its IUPAC name is [3-[(E)-4-[4-(trifluoromethyl)phenoxy]but-2-enoxy]phenyl] N-methylcarbamate.

Molecular Properties

Compound Name[3-[(E)-4-[4-(trifluoromethyl)phenoxy]but-2-enoxy]phenyl] N-methylcarbamate
PubChem CID50923921
Molecular FormulaC19H18F3NO4
Molecular Weight381.35 g/mol
Exact Mass381.12
IUPAC Name[3-[(E)-4-[4-(trifluoromethyl)phenoxy]but-2-enoxy]phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cccc(OC/C=C/COc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C19H18F3NO4/c1-23-18(24)27-17-6-4-5-16(13-17)26-12-3-2-11-25-15-9-7-14(8-10-15)19(20,21)22/h2-10,13H,11-12H2,1H3,(H,23,24)/b3-2+
InChIKeyRCWPERZUJYMJRA-NSCUHMNNSA-N
XLogP4.44
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-[(E)-4-[4-(trifluoromethyl)phenoxy]but-2-enoxy]phenyl] N-methylcarbamate?
The IUPAC name of [3-[(E)-4-[4-(trifluoromethyl)phenoxy]but-2-enoxy]phenyl] N-methylcarbamate (CID 50923921) is [3-[(E)-4-[4-(trifluoromethyl)phenoxy]but-2-enoxy]phenyl] N-methylcarbamate.
What is the SMILES notation for [3-[(E)-4-[4-(trifluoromethyl)phenoxy]but-2-enoxy]phenyl] N-methylcarbamate?
The canonical SMILES for [3-[(E)-4-[4-(trifluoromethyl)phenoxy]but-2-enoxy]phenyl] N-methylcarbamate is CNC(=O)Oc1cccc(OC/C=C/COc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of [3-[(E)-4-[4-(trifluoromethyl)phenoxy]but-2-enoxy]phenyl] N-methylcarbamate?
The InChIKey is RCWPERZUJYMJRA-NSCUHMNNSA-N. The full InChI is InChI=1S/C19H18F3NO4/c1-23-18(24)27-17-6-4-5-16(13-17)26-12-3-2-11-25-15-9-7-14(8-10-15)19(20,21)22/h2-10,13H,11-12H2,1H3,(H,23,24)/b3-2+.
What are the key properties of [3-[(E)-4-[4-(trifluoromethyl)phenoxy]but-2-enoxy]phenyl] N-methylcarbamate?
[3-[(E)-4-[4-(trifluoromethyl)phenoxy]but-2-enoxy]phenyl] N-methylcarbamate has a molecular weight of 381.35 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-4-[4-(trifluoromethyl)phenoxy]but-2-enoxy]phenyl] N-methylcarbamate is sourced from PubChem (CID 50923921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).