[4-chloro-2-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] morpholine-4-carboxylate

C20H17ClFNO4 — CID 2918341

IUPAC[4-chloro-2-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] morpholine-4-carboxylate
SMILESO=C(C=Cc1ccc(F)cc1)c1cc(Cl)ccc1OC(=O)N1CCOCC1
InChIInChI=1S/C20H17ClFNO4/c21-15-4-8-19(27-20(25)23-9-11-26-12-10-23)17(13-15)18(24)7-3-14-1-5-16(22)6-2-14/h1-8,13H,9-12H2
InChIKeySMOVQRYQKAAQDI-UHFFFAOYSA-N
MW389.81 g/mol
LogP4.21
Rot. Bonds4

About [4-chloro-2-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] morpholine-4-carboxylate

[4-chloro-2-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] morpholine-4-carboxylate (PubChem CID 2918341) has the molecular formula C20H17ClFNO4 and a molecular weight of 389.81 g/mol. Its IUPAC name is [4-chloro-2-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[4-chloro-2-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] morpholine-4-carboxylate
PubChem CID2918341
Molecular FormulaC20H17ClFNO4
Molecular Weight389.81 g/mol
Exact Mass389.08
IUPAC Name[4-chloro-2-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] morpholine-4-carboxylate
SMILESO=C(C=Cc1ccc(F)cc1)c1cc(Cl)ccc1OC(=O)N1CCOCC1
InChIInChI=1S/C20H17ClFNO4/c21-15-4-8-19(27-20(25)23-9-11-26-12-10-23)17(13-15)18(24)7-3-14-1-5-16(22)6-2-14/h1-8,13H,9-12H2
InChIKeySMOVQRYQKAAQDI-UHFFFAOYSA-N
XLogP4.21
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.81
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] morpholine-4-carboxylate?
The IUPAC name of [4-chloro-2-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] morpholine-4-carboxylate (CID 2918341) is [4-chloro-2-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] morpholine-4-carboxylate.
What is the SMILES notation for [4-chloro-2-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] morpholine-4-carboxylate?
The canonical SMILES for [4-chloro-2-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] morpholine-4-carboxylate is O=C(C=Cc1ccc(F)cc1)c1cc(Cl)ccc1OC(=O)N1CCOCC1.
What is the InChIKey of [4-chloro-2-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] morpholine-4-carboxylate?
The InChIKey is SMOVQRYQKAAQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFNO4/c21-15-4-8-19(27-20(25)23-9-11-26-12-10-23)17(13-15)18(24)7-3-14-1-5-16(22)6-2-14/h1-8,13H,9-12H2.
What are the key properties of [4-chloro-2-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] morpholine-4-carboxylate?
[4-chloro-2-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] morpholine-4-carboxylate has a molecular weight of 389.81 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] morpholine-4-carboxylate is sourced from PubChem (CID 2918341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).