[2-[3-(2-fluorophenyl)prop-2-enoyl]-5-methoxyphenyl] morpholine-4-carboxylate

C21H20FNO5 — CID 3730055

IUPAC[2-[3-(2-fluorophenyl)prop-2-enoyl]-5-methoxyphenyl] morpholine-4-carboxylate
SMILESCOc1ccc(C(=O)C=Cc2ccccc2F)c(OC(=O)N2CCOCC2)c1
InChIInChI=1S/C21H20FNO5/c1-26-16-7-8-17(19(24)9-6-15-4-2-3-5-18(15)22)20(14-16)28-21(25)23-10-12-27-13-11-23/h2-9,14H,10-13H2,1H3
InChIKeyJZPKSRXPTRDMJX-UHFFFAOYSA-N
MW385.39 g/mol
LogP3.56
Rot. Bonds5

About [2-[3-(2-fluorophenyl)prop-2-enoyl]-5-methoxyphenyl] morpholine-4-carboxylate

[2-[3-(2-fluorophenyl)prop-2-enoyl]-5-methoxyphenyl] morpholine-4-carboxylate (PubChem CID 3730055) has the molecular formula C21H20FNO5 and a molecular weight of 385.39 g/mol. Its IUPAC name is [2-[3-(2-fluorophenyl)prop-2-enoyl]-5-methoxyphenyl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[2-[3-(2-fluorophenyl)prop-2-enoyl]-5-methoxyphenyl] morpholine-4-carboxylate
PubChem CID3730055
Molecular FormulaC21H20FNO5
Molecular Weight385.39 g/mol
Exact Mass385.13
IUPAC Name[2-[3-(2-fluorophenyl)prop-2-enoyl]-5-methoxyphenyl] morpholine-4-carboxylate
SMILESCOc1ccc(C(=O)C=Cc2ccccc2F)c(OC(=O)N2CCOCC2)c1
InChIInChI=1S/C21H20FNO5/c1-26-16-7-8-17(19(24)9-6-15-4-2-3-5-18(15)22)20(14-16)28-21(25)23-10-12-27-13-11-23/h2-9,14H,10-13H2,1H3
InChIKeyJZPKSRXPTRDMJX-UHFFFAOYSA-N
XLogP3.56
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[3-(2-fluorophenyl)prop-2-enoyl]-5-methoxyphenyl] 4-nitrobenzoate
CID 2919177
(E)-3-(2-fluorophenyl)-1-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 127043928
(E)-3-(2,6-difluorophenyl)-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 17391329
3-[2-(difluoromethoxy)phenyl]-1-(2,4-dimethoxyphenyl)prop-2-en-1-one
CID 4796085
[2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] morpholine-4-carboxylate
CID 3278356
[4-chloro-2-[3-(4-fluorophenyl)prop-2-enoyl]phenyl] morpholine-4-carboxylate
CID 2918341
(E)-3-(2-fluorophenyl)-1-(1,3-oxazolidin-3-yl)prop-2-en-1-one
CID 151039333
(E)-1-(2,4-dimethoxyphenyl)-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 5332328
3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-1-(2-fluoro-4-methoxyphenyl)prop-2-en-1-one
CID 103598024
(E)-N-(2,5-dimethoxyphenyl)-3-(2-fluorophenyl)prop-2-enamide
CID 9098501
[4-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enoyl]-3-(piperidine-1-carbonyloxy)phenyl] piperidine-1-carboxylate
CID 134131061
[2-[3-(2,4-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 3526792

Frequently Asked Questions

What is the IUPAC name of [2-[3-(2-fluorophenyl)prop-2-enoyl]-5-methoxyphenyl] morpholine-4-carboxylate?
The IUPAC name of [2-[3-(2-fluorophenyl)prop-2-enoyl]-5-methoxyphenyl] morpholine-4-carboxylate (CID 3730055) is [2-[3-(2-fluorophenyl)prop-2-enoyl]-5-methoxyphenyl] morpholine-4-carboxylate.
What is the SMILES notation for [2-[3-(2-fluorophenyl)prop-2-enoyl]-5-methoxyphenyl] morpholine-4-carboxylate?
The canonical SMILES for [2-[3-(2-fluorophenyl)prop-2-enoyl]-5-methoxyphenyl] morpholine-4-carboxylate is COc1ccc(C(=O)C=Cc2ccccc2F)c(OC(=O)N2CCOCC2)c1.
What is the InChIKey of [2-[3-(2-fluorophenyl)prop-2-enoyl]-5-methoxyphenyl] morpholine-4-carboxylate?
The InChIKey is JZPKSRXPTRDMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO5/c1-26-16-7-8-17(19(24)9-6-15-4-2-3-5-18(15)22)20(14-16)28-21(25)23-10-12-27-13-11-23/h2-9,14H,10-13H2,1H3.
What are the key properties of [2-[3-(2-fluorophenyl)prop-2-enoyl]-5-methoxyphenyl] morpholine-4-carboxylate?
[2-[3-(2-fluorophenyl)prop-2-enoyl]-5-methoxyphenyl] morpholine-4-carboxylate has a molecular weight of 385.39 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(2-fluorophenyl)prop-2-enoyl]-5-methoxyphenyl] morpholine-4-carboxylate is sourced from PubChem (CID 3730055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).