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

C21H21FN2O5 — CID 108929880

IUPACethyl [4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCCNC(=O)/C=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C21H21FN2O5/c1-2-28-21(27)29-18-10-6-16(7-11-18)20(26)24-14-13-23-19(25)12-5-15-3-8-17(22)9-4-15/h3-12H,2,13-14H2,1H3,(H,23,25)(H,24,26)/b12-5+
InChIKeyYUVCIUGTAKMYNK-LFYBBSHMSA-N
MW400.41 g/mol
LogP2.92
Rot. Bonds8

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

ethyl [4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] carbonate (PubChem CID 108929880) has the molecular formula C21H21FN2O5 and a molecular weight of 400.41 g/mol. Its IUPAC name is ethyl [4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] carbonate
PubChem CID108929880
Molecular FormulaC21H21FN2O5
Molecular Weight400.41 g/mol
Exact Mass400.14
IUPAC Nameethyl [4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)NCCNC(=O)/C=C/c2ccc(F)cc2)cc1
InChIInChI=1S/C21H21FN2O5/c1-2-28-21(27)29-18-10-6-16(7-11-18)20(26)24-14-13-23-19(25)12-5-15-3-8-17(22)9-4-15/h3-12H,2,13-14H2,1H3,(H,23,25)(H,24,26)/b12-5+
InChIKeyYUVCIUGTAKMYNK-LFYBBSHMSA-N
XLogP2.92
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] ethyl carbonate
CID 108929872
ethyl [4-[[1-[(E)-3-(4-fluorophenyl)prop-2-enoyl]piperidin-4-yl]methylcarbamoyl]phenyl] carbonate
CID 108930235
ethyl [4-[3-[[2-(4-fluorophenyl)acetyl]amino]propylcarbamoyl]phenyl] carbonate
CID 108932260
[4-[2-(ethoxycarbonylamino)ethylcarbamoyl]phenyl] ethyl carbonate
CID 108570522
ethyl [4-[2-[(2-fluorobenzoyl)amino]ethylcarbamoyl]phenyl] carbonate
CID 108537531
[3-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] acetate
CID 108926980
ethyl 2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]acetate
CID 6269553
4-fluoro-N-[2-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoylamino]ethyl]benzamide
CID 103598424
ethyl [4-[3-[[(E)-3-methylpent-2-enoyl]amino]propylcarbamoyl]phenyl] carbonate
CID 108932436
[4-[3-[[(E)-3-cyclohexylprop-2-enoyl]amino]propylcarbamoyl]phenyl] ethyl carbonate
CID 108932430
[4-[[2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931095
(E)-3-(4-ethoxyphenyl)-N-[2-(4-fluorophenyl)ethyl]prop-2-enamide
CID 9392326

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] carbonate (CID 108929880) is ethyl [4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)NCCNC(=O)/C=C/c2ccc(F)cc2)cc1.
What is the InChIKey of ethyl [4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] carbonate?
The InChIKey is YUVCIUGTAKMYNK-LFYBBSHMSA-N. The full InChI is InChI=1S/C21H21FN2O5/c1-2-28-21(27)29-18-10-6-16(7-11-18)20(26)24-14-13-23-19(25)12-5-15-3-8-17(22)9-4-15/h3-12H,2,13-14H2,1H3,(H,23,25)(H,24,26)/b12-5+.
What are the key properties of ethyl [4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] carbonate?
ethyl [4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] carbonate has a molecular weight of 400.41 g/mol, XLogP of 2.92, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]ethylcarbamoyl]phenyl] carbonate is sourced from PubChem (CID 108929880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).