ethyl (E)-3-[4-[1-(4-fluorophenyl)ethylcarbamoylamino]phenyl]prop-2-enoate

C20H21FN2O3 — CID 47040229

IUPACethyl (E)-3-[4-[1-(4-fluorophenyl)ethylcarbamoylamino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)NC(C)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H21FN2O3/c1-3-26-19(24)13-6-15-4-11-18(12-5-15)23-20(25)22-14(2)16-7-9-17(21)10-8-16/h4-14H,3H2,1-2H3,(H2,22,23,25)/b13-6+
InChIKeyGLRLBWHKOTWJET-AWNIVKPZSA-N
MW356.40 g/mol
LogP4.28
Rot. Bonds6

About ethyl (E)-3-[4-[1-(4-fluorophenyl)ethylcarbamoylamino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[1-(4-fluorophenyl)ethylcarbamoylamino]phenyl]prop-2-enoate (PubChem CID 47040229) has the molecular formula C20H21FN2O3 and a molecular weight of 356.40 g/mol. Its IUPAC name is ethyl (E)-3-[4-[1-(4-fluorophenyl)ethylcarbamoylamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[1-(4-fluorophenyl)ethylcarbamoylamino]phenyl]prop-2-enoate
PubChem CID47040229
Molecular FormulaC20H21FN2O3
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Nameethyl (E)-3-[4-[1-(4-fluorophenyl)ethylcarbamoylamino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)NC(C)c2ccc(F)cc2)cc1
InChIInChI=1S/C20H21FN2O3/c1-3-26-19(24)13-6-15-4-11-18(12-5-15)23-20(25)22-14(2)16-7-9-17(21)10-8-16/h4-14H,3H2,1-2H3,(H2,22,23,25)/b13-6+
InChIKeyGLRLBWHKOTWJET-AWNIVKPZSA-N
XLogP4.28
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[4-[1-(2,6-difluorophenyl)propan-2-ylcarbamoylamino]phenyl]prop-2-enoate
CID 55819147
[2-oxo-2-(4-propan-2-ylanilino)ethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767397
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2424936
1-[4-(aminomethyl)phenyl]-3-[1-(4-fluorophenyl)ethyl]urea
CID 61499885
ethyl (E)-3-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]prop-2-enoate
CID 27901978
[2-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663735
ethyl (E)-4-[1-(4-fluorophenyl)ethylamino]but-2-enoate
CID 80547628
ethyl (E)-3-[4-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]carbamoylamino]phenyl]prop-2-enoate
CID 52527461
1-[(1S)-1-(4-bromophenyl)ethyl]-3-(4-fluorophenyl)urea
CID 26008081
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767501
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7767039
1-[(1R)-1-(4-fluorophenyl)ethyl]-3-phenylurea
CID 27868374

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[1-(4-fluorophenyl)ethylcarbamoylamino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[1-(4-fluorophenyl)ethylcarbamoylamino]phenyl]prop-2-enoate (CID 47040229) is ethyl (E)-3-[4-[1-(4-fluorophenyl)ethylcarbamoylamino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[1-(4-fluorophenyl)ethylcarbamoylamino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[1-(4-fluorophenyl)ethylcarbamoylamino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)NC(C)c2ccc(F)cc2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[1-(4-fluorophenyl)ethylcarbamoylamino]phenyl]prop-2-enoate?
The InChIKey is GLRLBWHKOTWJET-AWNIVKPZSA-N. The full InChI is InChI=1S/C20H21FN2O3/c1-3-26-19(24)13-6-15-4-11-18(12-5-15)23-20(25)22-14(2)16-7-9-17(21)10-8-16/h4-14H,3H2,1-2H3,(H2,22,23,25)/b13-6+.
What are the key properties of ethyl (E)-3-[4-[1-(4-fluorophenyl)ethylcarbamoylamino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[1-(4-fluorophenyl)ethylcarbamoylamino]phenyl]prop-2-enoate has a molecular weight of 356.40 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[1-(4-fluorophenyl)ethylcarbamoylamino]phenyl]prop-2-enoate is sourced from PubChem (CID 47040229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).