ethyl (E)-3-[4-[1-(2,6-difluorophenyl)propan-2-ylcarbamoylamino]phenyl]prop-2-enoate

C21H22F2N2O3 — CID 55819147

IUPACethyl (E)-3-[4-[1-(2,6-difluorophenyl)propan-2-ylcarbamoylamino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)NC(C)Cc2c(F)cccc2F)cc1
InChIInChI=1S/C21H22F2N2O3/c1-3-28-20(26)12-9-15-7-10-16(11-8-15)25-21(27)24-14(2)13-17-18(22)5-4-6-19(17)23/h4-12,14H,3,13H2,1-2H3,(H2,24,25,27)/b12-9+
InChIKeyODKWQGDCUXVGLS-FMIVXFBMSA-N
MW388.41 g/mol
LogP4.29
Rot. Bonds7

About ethyl (E)-3-[4-[1-(2,6-difluorophenyl)propan-2-ylcarbamoylamino]phenyl]prop-2-enoate

ethyl (E)-3-[4-[1-(2,6-difluorophenyl)propan-2-ylcarbamoylamino]phenyl]prop-2-enoate (PubChem CID 55819147) has the molecular formula C21H22F2N2O3 and a molecular weight of 388.41 g/mol. Its IUPAC name is ethyl (E)-3-[4-[1-(2,6-difluorophenyl)propan-2-ylcarbamoylamino]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[1-(2,6-difluorophenyl)propan-2-ylcarbamoylamino]phenyl]prop-2-enoate
PubChem CID55819147
Molecular FormulaC21H22F2N2O3
Molecular Weight388.41 g/mol
Exact Mass388.16
IUPAC Nameethyl (E)-3-[4-[1-(2,6-difluorophenyl)propan-2-ylcarbamoylamino]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccc(NC(=O)NC(C)Cc2c(F)cccc2F)cc1
InChIInChI=1S/C21H22F2N2O3/c1-3-28-20(26)12-9-15-7-10-16(11-8-15)25-21(27)24-14(2)13-17-18(22)5-4-6-19(17)23/h4-12,14H,3,13H2,1-2H3,(H2,24,25,27)/b12-9+
InChIKeyODKWQGDCUXVGLS-FMIVXFBMSA-N
XLogP4.29
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.41
LogP ≤ 54.29
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-(4-fluorophenyl)ethylcarbamoylamino]phenyl]prop-2-enoate
CID 47040229
1,3-bis[(2R)-1-(2,6-difluorophenyl)propan-2-yl]urea
CID 95141541
ethyl (E)-3-[4-[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]carbamoylamino]phenyl]prop-2-enoate
CID 52527461
N-[3-[1-(2,6-difluorophenyl)propan-2-ylcarbamoylamino]phenyl]-2-methylpropanamide
CID 55819647
ethyl (E)-3-[3-fluoro-2-(2-methoxypropyl)phenyl]prop-2-enoate
CID 102199704
ethyl (Z)-3-[4-[[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]carbamoylamino]phenyl]prop-2-enoate
CID 97433417
ethyl (E)-3-[4-[[2-(carbamoylamino)-4-methylpentanoyl]amino]phenyl]prop-2-enoate
CID 42923418
ethyl (E)-3-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]prop-2-enoate
CID 27901978
ethyl (E)-3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate
CID 66931798
ethyl 3-[4-[(2-amino-2-methylpropanoyl)amino]phenyl]prop-2-enoate
CID 58866370
ethyl (E)-3-[4-[[(2S)-3-methyl-2-[(3-methylbenzoyl)amino]butanoyl]amino]phenyl]prop-2-enoate
CID 34168651
ethyl (E)-3-[4-(naphthalene-1-carbonylamino)phenyl]prop-2-enoate
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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[1-(2,6-difluorophenyl)propan-2-ylcarbamoylamino]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[1-(2,6-difluorophenyl)propan-2-ylcarbamoylamino]phenyl]prop-2-enoate (CID 55819147) is ethyl (E)-3-[4-[1-(2,6-difluorophenyl)propan-2-ylcarbamoylamino]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[1-(2,6-difluorophenyl)propan-2-ylcarbamoylamino]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[1-(2,6-difluorophenyl)propan-2-ylcarbamoylamino]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1ccc(NC(=O)NC(C)Cc2c(F)cccc2F)cc1.
What is the InChIKey of ethyl (E)-3-[4-[1-(2,6-difluorophenyl)propan-2-ylcarbamoylamino]phenyl]prop-2-enoate?
The InChIKey is ODKWQGDCUXVGLS-FMIVXFBMSA-N. The full InChI is InChI=1S/C21H22F2N2O3/c1-3-28-20(26)12-9-15-7-10-16(11-8-15)25-21(27)24-14(2)13-17-18(22)5-4-6-19(17)23/h4-12,14H,3,13H2,1-2H3,(H2,24,25,27)/b12-9+.
What are the key properties of ethyl (E)-3-[4-[1-(2,6-difluorophenyl)propan-2-ylcarbamoylamino]phenyl]prop-2-enoate?
ethyl (E)-3-[4-[1-(2,6-difluorophenyl)propan-2-ylcarbamoylamino]phenyl]prop-2-enoate has a molecular weight of 388.41 g/mol, XLogP of 4.29, 7 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-(2,6-difluorophenyl)propan-2-ylcarbamoylamino]phenyl]prop-2-enoate is sourced from PubChem (CID 55819147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).