ethyl (E)-3-[3-[(E)-3-amino-3-oxoprop-1-enyl]-5-[(3-fluorophenyl)-hydroxymethyl]phenyl]prop-2-enoate

C21H20FNO4 — CID 19962401

IUPACethyl (E)-3-[3-[(E)-3-amino-3-oxoprop-1-enyl]-5-[(3-fluorophenyl)-hydroxymethyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(/C=C/C(N)=O)cc(C(O)c2cccc(F)c2)c1
InChIInChI=1S/C21H20FNO4/c1-2-27-20(25)9-7-15-10-14(6-8-19(23)24)11-17(12-15)21(26)16-4-3-5-18(22)13-16/h3-13,21,26H,2H2,1H3,(H2,23,24)/b8-6+,9-7+
InChIKeyRYKILJLDOOIDDT-CDJQDVQCSA-N
MW369.39 g/mol
LogP2.98
Rot. Bonds7

About ethyl (E)-3-[3-[(E)-3-amino-3-oxoprop-1-enyl]-5-[(3-fluorophenyl)-hydroxymethyl]phenyl]prop-2-enoate

ethyl (E)-3-[3-[(E)-3-amino-3-oxoprop-1-enyl]-5-[(3-fluorophenyl)-hydroxymethyl]phenyl]prop-2-enoate (PubChem CID 19962401) has the molecular formula C21H20FNO4 and a molecular weight of 369.39 g/mol. Its IUPAC name is ethyl (E)-3-[3-[(E)-3-amino-3-oxoprop-1-enyl]-5-[(3-fluorophenyl)-hydroxymethyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3-[(E)-3-amino-3-oxoprop-1-enyl]-5-[(3-fluorophenyl)-hydroxymethyl]phenyl]prop-2-enoate
PubChem CID19962401
Molecular FormulaC21H20FNO4
Molecular Weight369.39 g/mol
Exact Mass369.14
IUPAC Nameethyl (E)-3-[3-[(E)-3-amino-3-oxoprop-1-enyl]-5-[(3-fluorophenyl)-hydroxymethyl]phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(/C=C/C(N)=O)cc(C(O)c2cccc(F)c2)c1
InChIInChI=1S/C21H20FNO4/c1-2-27-20(25)9-7-15-10-14(6-8-19(23)24)11-17(12-15)21(26)16-4-3-5-18(22)13-16/h3-13,21,26H,2H2,1H3,(H2,23,24)/b8-6+,9-7+
InChIKeyRYKILJLDOOIDDT-CDJQDVQCSA-N
XLogP2.98
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-[3-(difluoromethyl)phenyl]prop-2-enoate
CID 58767963
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CID 52527461
ethyl 3-(3-chloro-5-fluorophenyl)prop-2-enoate
CID 91491190
ethyl (E)-3-(3-chloro-5-fluorophenyl)prop-2-enoate
CID 86611645
ethyl 3-[3-[acetyloxy-(2-fluorophenyl)methyl]-5-(3-ethoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoate
CID 54045546
ethyl (E)-3-(3-formylphenyl)prop-2-enoate
CID 11310219
ethyl 3-(3-fluorophenyl)-2,3-dihydroxypropanoate
CID 171865537
ethyl 3-(2-bromo-5-fluorophenyl)prop-2-enoate
CID 74320921
3-(3-ethoxy-5-fluorophenyl)prop-2-enamide
CID 169482023
ethyl (E)-3-(3,5-dihydroxyphenyl)prop-2-enoate
CID 131872620
ethyl 3-(3-fluorophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62397600
[2-(methylamino)-2-oxoethyl] 3-(3-fluorophenyl)prop-2-enoate
CID 3394995

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3-[(E)-3-amino-3-oxoprop-1-enyl]-5-[(3-fluorophenyl)-hydroxymethyl]phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3-[(E)-3-amino-3-oxoprop-1-enyl]-5-[(3-fluorophenyl)-hydroxymethyl]phenyl]prop-2-enoate (CID 19962401) is ethyl (E)-3-[3-[(E)-3-amino-3-oxoprop-1-enyl]-5-[(3-fluorophenyl)-hydroxymethyl]phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3-[(E)-3-amino-3-oxoprop-1-enyl]-5-[(3-fluorophenyl)-hydroxymethyl]phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3-[(E)-3-amino-3-oxoprop-1-enyl]-5-[(3-fluorophenyl)-hydroxymethyl]phenyl]prop-2-enoate is CCOC(=O)/C=C/c1cc(/C=C/C(N)=O)cc(C(O)c2cccc(F)c2)c1.
What is the InChIKey of ethyl (E)-3-[3-[(E)-3-amino-3-oxoprop-1-enyl]-5-[(3-fluorophenyl)-hydroxymethyl]phenyl]prop-2-enoate?
The InChIKey is RYKILJLDOOIDDT-CDJQDVQCSA-N. The full InChI is InChI=1S/C21H20FNO4/c1-2-27-20(25)9-7-15-10-14(6-8-19(23)24)11-17(12-15)21(26)16-4-3-5-18(22)13-16/h3-13,21,26H,2H2,1H3,(H2,23,24)/b8-6+,9-7+.
What are the key properties of ethyl (E)-3-[3-[(E)-3-amino-3-oxoprop-1-enyl]-5-[(3-fluorophenyl)-hydroxymethyl]phenyl]prop-2-enoate?
ethyl (E)-3-[3-[(E)-3-amino-3-oxoprop-1-enyl]-5-[(3-fluorophenyl)-hydroxymethyl]phenyl]prop-2-enoate has a molecular weight of 369.39 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3-[(E)-3-amino-3-oxoprop-1-enyl]-5-[(3-fluorophenyl)-hydroxymethyl]phenyl]prop-2-enoate is sourced from PubChem (CID 19962401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).