ethyl (Z)-2-cyano-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-enoate

C20H17FN2O6 — CID 19630930

IUPACethyl (Z)-2-cyano-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\c1ccc(OC)c(COc2cc(F)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C20H17FN2O6/c1-3-28-20(24)14(11-22)8-13-4-7-18(27-2)15(9-13)12-29-19-10-16(21)5-6-17(19)23(25)26/h4-10H,3,12H2,1-2H3/b14-8-
InChIKeySFZHPCFJKHJKFT-ZSOIEALJSA-N
MW400.36 g/mol
LogP3.79
Rot. Bonds8

About ethyl (Z)-2-cyano-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-enoate

ethyl (Z)-2-cyano-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-enoate (PubChem CID 19630930) has the molecular formula C20H17FN2O6 and a molecular weight of 400.36 g/mol. Its IUPAC name is ethyl (Z)-2-cyano-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-cyano-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-enoate
PubChem CID19630930
Molecular FormulaC20H17FN2O6
Molecular Weight400.36 g/mol
Exact Mass400.11
IUPAC Nameethyl (Z)-2-cyano-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\c1ccc(OC)c(COc2cc(F)ccc2[N+](=O)[O-])c1
InChIInChI=1S/C20H17FN2O6/c1-3-28-20(24)14(11-22)8-13-4-7-18(27-2)15(9-13)12-29-19-10-16(21)5-6-17(19)23(25)26/h4-10H,3,12H2,1-2H3/b14-8-
InChIKeySFZHPCFJKHJKFT-ZSOIEALJSA-N
XLogP3.79
TPSA111.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 17277537
(E)-2-cyano-N-(3-cyanothiophen-2-yl)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-enamide
CID 17381052
(E)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 19564817
ethyl (E)-3-(4-amino-3-nitrophenyl)-2-cyanoprop-2-enoate
CID 141291803
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-nitrobenzoate
CID 19175619
ethyl (Z)-2-cyano-3-[4-(4-fluorophenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate
CID 50871637
(E)-1-[3-(difluoromethoxy)phenyl]-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19541108
ethyl (E)-2-cyano-3-(4-methoxy-3-nitroanilino)prop-2-enoate
CID 86584499
(E)-1-[4-(difluoromethoxy)phenyl]-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19542835
ethyl (Z)-2-cyano-3-[3-ethoxy-4-[(3-nitrophenyl)methoxy]phenyl]prop-2-enoate
CID 50871791
[4-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-chloro-2-nitrobenzoate
CID 19172331
(E)-1-(1,3-benzodioxol-5-yl)-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 19568948

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-cyano-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-enoate?
The IUPAC name of ethyl (Z)-2-cyano-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-enoate (CID 19630930) is ethyl (Z)-2-cyano-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-cyano-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-cyano-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-enoate is CCOC(=O)/C(C#N)=C\c1ccc(OC)c(COc2cc(F)ccc2[N+](=O)[O-])c1.
What is the InChIKey of ethyl (Z)-2-cyano-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-enoate?
The InChIKey is SFZHPCFJKHJKFT-ZSOIEALJSA-N. The full InChI is InChI=1S/C20H17FN2O6/c1-3-28-20(24)14(11-22)8-13-4-7-18(27-2)15(9-13)12-29-19-10-16(21)5-6-17(19)23(25)26/h4-10H,3,12H2,1-2H3/b14-8-.
What are the key properties of ethyl (Z)-2-cyano-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-enoate?
ethyl (Z)-2-cyano-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-enoate has a molecular weight of 400.36 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-cyano-3-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 19630930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).