[3-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] acetate

C20H19FN2O4 — CID 108926980

IUPAC[3-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCCNC(=O)/C=C/c2ccc(F)cc2)c1
InChIInChI=1S/C20H19FN2O4/c1-14(24)27-18-4-2-3-16(13-18)20(26)23-12-11-22-19(25)10-7-15-5-8-17(21)9-6-15/h2-10,13H,11-12H2,1H3,(H,22,25)(H,23,26)/b10-7+
InChIKeyBXKLYNPCYFESOD-JXMROGBWSA-N
MW370.38 g/mol
LogP2.31
Rot. Bonds7

About [3-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] acetate

[3-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] acetate (PubChem CID 108926980) has the molecular formula C20H19FN2O4 and a molecular weight of 370.38 g/mol. Its IUPAC name is [3-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] acetate
PubChem CID108926980
Molecular FormulaC20H19FN2O4
Molecular Weight370.38 g/mol
Exact Mass370.13
IUPAC Name[3-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCCNC(=O)/C=C/c2ccc(F)cc2)c1
InChIInChI=1S/C20H19FN2O4/c1-14(24)27-18-4-2-3-16(13-18)20(26)23-12-11-22-19(25)10-7-15-5-8-17(21)9-6-15/h2-10,13H,11-12H2,1H3,(H,22,25)(H,23,26)/b10-7+
InChIKeyBXKLYNPCYFESOD-JXMROGBWSA-N
XLogP2.31
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]propylcarbamoyl]phenyl] acetate
CID 108929501
[3-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate
CID 108927347
3-fluoro-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]benzamide
CID 108574693
[3-[2-[(3-hydroxybenzoyl)amino]ethylcarbamoyl]phenyl] acetate
CID 108537519
[3-(3-oxobutylcarbamoyl)phenyl] acetate
CID 142810993
[3-[2-[(2-cyclopentylideneacetyl)amino]ethylcarbamoyl]phenyl] acetate
CID 108926995
ethyl [4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] carbonate
CID 108929880
[3-[2-[(3,4-dimethylbenzoyl)amino]ethylcarbamoyl]phenyl] acetate
CID 108537513
4-fluoro-N-[2-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]ethyl]benzamide
CID 103598424
[3-(pentylcarbamoyl)phenyl] acetate
CID 89122347
[3-[2-[3-(2-fluorophenyl)propanoylamino]ethylcarbamoyl]phenyl] acetate
CID 108926954
N-[2-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]ethyl]pyridine-3-carboxamide
CID 39580063

Frequently Asked Questions

What is the IUPAC name of [3-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] acetate?
The IUPAC name of [3-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] acetate (CID 108926980) is [3-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] acetate?
The canonical SMILES for [3-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)NCCNC(=O)/C=C/c2ccc(F)cc2)c1.
What is the InChIKey of [3-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] acetate?
The InChIKey is BXKLYNPCYFESOD-JXMROGBWSA-N. The full InChI is InChI=1S/C20H19FN2O4/c1-14(24)27-18-4-2-3-16(13-18)20(26)23-12-11-22-19(25)10-7-15-5-8-17(21)9-6-15/h2-10,13H,11-12H2,1H3,(H,22,25)(H,23,26)/b10-7+.
What are the key properties of [3-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] acetate?
[3-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] acetate has a molecular weight of 370.38 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] acetate is sourced from PubChem (CID 108926980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).