(E)-2-diethoxyphosphoryl-3-[5-(2,4-difluorophenyl)furan-2-yl]prop-2-enenitrile

C17H16F2NO4P — CID 5468612

IUPAC(E)-2-diethoxyphosphoryl-3-[5-(2,4-difluorophenyl)furan-2-yl]prop-2-enenitrile
SMILESCCOP(=O)(OCC)/C(C#N)=C/c1ccc(-c2ccc(F)cc2F)o1
InChIInChI=1S/C17H16F2NO4P/c1-3-22-25(21,23-4-2)14(11-20)10-13-6-8-17(24-13)15-7-5-12(18)9-16(15)19/h5-10H,3-4H2,1-2H3/b14-10+
InChIKeyFYDLMUQEIBJKOB-GXDHUFHOSA-N
MW367.29 g/mol
LogP5.36
Rot. Bonds7

About (E)-2-diethoxyphosphoryl-3-[5-(2,4-difluorophenyl)furan-2-yl]prop-2-enenitrile

(E)-2-diethoxyphosphoryl-3-[5-(2,4-difluorophenyl)furan-2-yl]prop-2-enenitrile (PubChem CID 5468612) has the molecular formula C17H16F2NO4P and a molecular weight of 367.29 g/mol. Its IUPAC name is (E)-2-diethoxyphosphoryl-3-[5-(2,4-difluorophenyl)furan-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-diethoxyphosphoryl-3-[5-(2,4-difluorophenyl)furan-2-yl]prop-2-enenitrile
PubChem CID5468612
Molecular FormulaC17H16F2NO4P
Molecular Weight367.29 g/mol
Exact Mass367.08
IUPAC Name(E)-2-diethoxyphosphoryl-3-[5-(2,4-difluorophenyl)furan-2-yl]prop-2-enenitrile
SMILESCCOP(=O)(OCC)/C(C#N)=C/c1ccc(-c2ccc(F)cc2F)o1
InChIInChI=1S/C17H16F2NO4P/c1-3-22-25(21,23-4-2)14(11-20)10-13-6-8-17(24-13)15-7-5-12(18)9-16(15)19/h5-10H,3-4H2,1-2H3/b14-10+
InChIKeyFYDLMUQEIBJKOB-GXDHUFHOSA-N
XLogP5.36
TPSA72.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.29
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2E)-2-cyano-3-[5-(4-methylphenyl)furan-2-yl]prop-2-enoate
CID 726341
2-[1-Diethoxyphosphoryl-2-(4-fluorophenyl)ethyl]-1-benzofuran
CID 24947108
(2,5-Diphenylfuran-3-yl)phosphonic acid
CID 238802
Ethyl 2-cyano-3-(5-phenylfuran-2-yl)acrylate
CID 678345
2-[5-(2-Fluoro-phenyl)-furan-2-ylmethylene]-malononitrile
CID 1135108
butyl (2E)-2-cyano-3-{5-[3-(trifluoromethyl)phenyl]furan-2-yl}prop-2-enoate
CID 6526719
Butan-2-YL (2Z)-2-cyano-3-{5-[3-(trifluoromethyl)phenyl]furan-2-YL}prop-2-enoate
CID 15991139
(E)-methyl 2-cyano-3-(5-phenylfuran-2-yl)acrylate
CID 779538
(E)-ethyl 2-cyano-3-(5-(3-(trifluoromethyl)phenyl)furan-2-yl)acrylate
CID 692848
(Z)-3-(5-(4-fluorophenyl)furan-2-yl)-2-phenylacrylonitrile
CID 779585
cyclohexyl (Z)-2-cyano-3-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoate
CID 1124883
2-Cyano-3-(5-(3-trifluoromethyl-phenyl)-furan-2-YL)-acrylic acid ethyl ester
CID 1576697

Frequently Asked Questions

What is the IUPAC name of (E)-2-diethoxyphosphoryl-3-[5-(2,4-difluorophenyl)furan-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-diethoxyphosphoryl-3-[5-(2,4-difluorophenyl)furan-2-yl]prop-2-enenitrile (CID 5468612) is (E)-2-diethoxyphosphoryl-3-[5-(2,4-difluorophenyl)furan-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-diethoxyphosphoryl-3-[5-(2,4-difluorophenyl)furan-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-diethoxyphosphoryl-3-[5-(2,4-difluorophenyl)furan-2-yl]prop-2-enenitrile is CCOP(=O)(OCC)/C(C#N)=C/c1ccc(-c2ccc(F)cc2F)o1.
What is the InChIKey of (E)-2-diethoxyphosphoryl-3-[5-(2,4-difluorophenyl)furan-2-yl]prop-2-enenitrile?
The InChIKey is FYDLMUQEIBJKOB-GXDHUFHOSA-N. The full InChI is InChI=1S/C17H16F2NO4P/c1-3-22-25(21,23-4-2)14(11-20)10-13-6-8-17(24-13)15-7-5-12(18)9-16(15)19/h5-10H,3-4H2,1-2H3/b14-10+.
What are the key properties of (E)-2-diethoxyphosphoryl-3-[5-(2,4-difluorophenyl)furan-2-yl]prop-2-enenitrile?
(E)-2-diethoxyphosphoryl-3-[5-(2,4-difluorophenyl)furan-2-yl]prop-2-enenitrile has a molecular weight of 367.29 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-diethoxyphosphoryl-3-[5-(2,4-difluorophenyl)furan-2-yl]prop-2-enenitrile is sourced from PubChem (CID 5468612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).