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

C21H21FN2O4 — CID 108929501

IUPAC[3-[3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]propylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCCCNC(=O)/C=C/c2ccc(F)cc2)c1
InChIInChI=1S/C21H21FN2O4/c1-15(25)28-19-5-2-4-17(14-19)21(27)24-13-3-12-23-20(26)11-8-16-6-9-18(22)10-7-16/h2,4-11,14H,3,12-13H2,1H3,(H,23,26)(H,24,27)/b11-8+
InChIKeyLFNDQMOEZSXRSY-DHZHZOJOSA-N
MW384.41 g/mol
LogP2.70
Rot. Bonds8

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

[3-[3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]propylcarbamoyl]phenyl] acetate (PubChem CID 108929501) has the molecular formula C21H21FN2O4 and a molecular weight of 384.41 g/mol. Its IUPAC name is [3-[3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]propylcarbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]propylcarbamoyl]phenyl] acetate
PubChem CID108929501
Molecular FormulaC21H21FN2O4
Molecular Weight384.41 g/mol
Exact Mass384.15
IUPAC Name[3-[3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]propylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)NCCCNC(=O)/C=C/c2ccc(F)cc2)c1
InChIInChI=1S/C21H21FN2O4/c1-15(25)28-19-5-2-4-17(14-19)21(27)24-13-3-12-23-20(26)11-8-16-6-9-18(22)10-7-16/h2,4-11,14H,3,12-13H2,1H3,(H,23,26)(H,24,27)/b11-8+
InChIKeyLFNDQMOEZSXRSY-DHZHZOJOSA-N
XLogP2.70
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.70
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-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] acetate
CID 108926980
[3-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] acetate
CID 108927347
[3-(pentylcarbamoyl)phenyl] acetate
CID 89122347
[3-[3-[(4-aminobenzoyl)amino]propylcarbamoyl]phenyl] acetate
CID 108929458
[3-[3-[(2-hydroxybenzoyl)amino]propylcarbamoyl]phenyl] acetate
CID 108929360
[3-(3-oxobutylcarbamoyl)phenyl] acetate
CID 142810993
3-fluoro-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]benzamide
CID 108574693
3-(4-fluorophenyl)-N-[8-[3-(4-fluorophenyl)prop-2-enoylamino]octyl]prop-2-enamide
CID 5142775
[3-[2-[(3-hydroxybenzoyl)amino]ethylcarbamoyl]phenyl] acetate
CID 108537519
[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

Frequently Asked Questions

What is the IUPAC name of [3-[3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]propylcarbamoyl]phenyl] acetate?
The IUPAC name of [3-[3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]propylcarbamoyl]phenyl] acetate (CID 108929501) is [3-[3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]propylcarbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]propylcarbamoyl]phenyl] acetate?
The canonical SMILES for [3-[3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]propylcarbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)NCCCNC(=O)/C=C/c2ccc(F)cc2)c1.
What is the InChIKey of [3-[3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]propylcarbamoyl]phenyl] acetate?
The InChIKey is LFNDQMOEZSXRSY-DHZHZOJOSA-N. The full InChI is InChI=1S/C21H21FN2O4/c1-15(25)28-19-5-2-4-17(14-19)21(27)24-13-3-12-23-20(26)11-8-16-6-9-18(22)10-7-16/h2,4-11,14H,3,12-13H2,1H3,(H,23,26)(H,24,27)/b11-8+.
What are the key properties of [3-[3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]propylcarbamoyl]phenyl] acetate?
[3-[3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]propylcarbamoyl]phenyl] acetate has a molecular weight of 384.41 g/mol, XLogP of 2.70, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]propylcarbamoyl]phenyl] acetate is sourced from PubChem (CID 108929501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).