ethyl 3-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate

C21H21F2NO4 — CID 60590322

IUPACethyl 3-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)CC(NC(=O)/C=C/c1ccccc1OC(F)F)c1ccccc1
InChIInChI=1S/C21H21F2NO4/c1-2-27-20(26)14-17(15-8-4-3-5-9-15)24-19(25)13-12-16-10-6-7-11-18(16)28-21(22)23/h3-13,17,21H,2,14H2,1H3,(H,24,25)/b13-12+
InChIKeyYGFMLCAQSQVIJS-OUKQBFOZSA-N
MW389.40 g/mol
LogP4.11
Rot. Bonds9

About ethyl 3-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate

ethyl 3-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate (PubChem CID 60590322) has the molecular formula C21H21F2NO4 and a molecular weight of 389.40 g/mol. Its IUPAC name is ethyl 3-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate
PubChem CID60590322
Molecular FormulaC21H21F2NO4
Molecular Weight389.40 g/mol
Exact Mass389.14
IUPAC Nameethyl 3-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate
SMILESCCOC(=O)CC(NC(=O)/C=C/c1ccccc1OC(F)F)c1ccccc1
InChIInChI=1S/C21H21F2NO4/c1-2-27-20(26)14-17(15-8-4-3-5-9-15)24-19(25)13-12-16-10-6-7-11-18(16)28-21(22)23/h3-13,17,21H,2,14H2,1H3,(H,24,25)/b13-12+
InChIKeyYGFMLCAQSQVIJS-OUKQBFOZSA-N
XLogP4.11
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-(difluoromethoxy)phenyl]-N-(1-hydroxypropan-2-yl)prop-2-enamide
CID 78857424
(E)-N-[(1S)-2-hydroxy-1-phenylethyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 110001866
methyl 3-[[(E)-3-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-3-phenylpropanoate
CID 24612144
(E)-N-tert-butyl-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 47137697
(E)-3-(2-methoxyphenyl)-N-[(1S)-1-(4-methylphenyl)propyl]prop-2-enamide
CID 9297337
methyl (3S)-3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-3-phenylpropanoate
CID 40938130
3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 169482051
ethyl 2-[3-(2-methoxyphenyl)prop-2-enoylamino]propanoate
CID 76898175
methyl 4-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]butanoate
CID 43052706
3-[2-(difluoromethoxy)phenyl]-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide
CID 111486475
(E)-3-(4-fluorophenyl)-N-(1-phenylpropyl)prop-2-enamide
CID 17327962
(E)-3-[2-(difluoromethoxy)phenyl]-N-[1-(3-methoxy-4-propoxyphenyl)ethyl]prop-2-enamide
CID 55747210

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate?
The IUPAC name of ethyl 3-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate (CID 60590322) is ethyl 3-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl 3-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate?
The canonical SMILES for ethyl 3-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate is CCOC(=O)CC(NC(=O)/C=C/c1ccccc1OC(F)F)c1ccccc1.
What is the InChIKey of ethyl 3-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate?
The InChIKey is YGFMLCAQSQVIJS-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H21F2NO4/c1-2-27-20(26)14-17(15-8-4-3-5-9-15)24-19(25)13-12-16-10-6-7-11-18(16)28-21(22)23/h3-13,17,21H,2,14H2,1H3,(H,24,25)/b13-12+.
What are the key properties of ethyl 3-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate?
ethyl 3-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate has a molecular weight of 389.40 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 60590322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).