[(2R)-1-methoxypropan-2-yl] (E)-2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate

C18H16FNO4 — CID 9340951

IUPAC[(2R)-1-methoxypropan-2-yl] (E)-2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate
SMILESCOC[C@@H](C)OC(=O)/C(C#N)=C/c1ccc(-c2ccccc2F)o1
InChIInChI=1S/C18H16FNO4/c1-12(11-22-2)23-18(21)13(10-20)9-14-7-8-17(24-14)15-5-3-4-6-16(15)19/h3-9,12H,11H2,1-2H3/b13-9+/t12-/m1/s1
InChIKeyTWYOWGIAXXWXPL-AUWXEVLLSA-N
MW329.33 g/mol
LogP3.57
Rot. Bonds6

About [(2R)-1-methoxypropan-2-yl] (E)-2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate

[(2R)-1-methoxypropan-2-yl] (E)-2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate (PubChem CID 9340951) has the molecular formula C18H16FNO4 and a molecular weight of 329.33 g/mol. Its IUPAC name is [(2R)-1-methoxypropan-2-yl] (E)-2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate.

Molecular Properties

Compound Name[(2R)-1-methoxypropan-2-yl] (E)-2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate
PubChem CID9340951
Molecular FormulaC18H16FNO4
Molecular Weight329.33 g/mol
Exact Mass329.11
IUPAC Name[(2R)-1-methoxypropan-2-yl] (E)-2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate
SMILESCOC[C@@H](C)OC(=O)/C(C#N)=C/c1ccc(-c2ccccc2F)o1
InChIInChI=1S/C18H16FNO4/c1-12(11-22-2)23-18(21)13(10-20)9-14-7-8-17(24-14)15-5-3-4-6-16(15)19/h3-9,12H,11H2,1-2H3/b13-9+/t12-/m1/s1
InChIKeyTWYOWGIAXXWXPL-AUWXEVLLSA-N
XLogP3.57
TPSA72.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butan-2-yl (Z)-3-[5-(2-chlorophenyl)furan-2-yl]-2-cyanoprop-2-enoate
CID 15991140
[(2S)-butan-2-yl] (E)-2-cyano-3-[5-(2-nitrophenyl)furan-2-yl]prop-2-enoate
CID 7024641
(E)-2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 18863386
(E)-2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 9211091
2-methylpropyl 2-cyano-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoate
CID 3730730
(E)-2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]-N-(3-methoxyphenyl)prop-2-enamide
CID 18863310
ethyl (Z)-2-cyano-3-[5-(2,4-difluorophenyl)furan-2-yl]prop-2-enoate
CID 119056487
[(2R)-1-methoxypropan-2-yl] (E)-3-(4-anilinophenyl)-2-cyanoprop-2-enoate
CID 9045322
1-[[(E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoyl]amino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9428126
3-[5-(2-fluorophenyl)furan-2-yl]-N-(2-methoxyethyl)-2-methylprop-2-en-1-amine
CID 79344481
propan-2-yl (E)-2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate
CID 679324
[(2R)-1-[2-cyanoethyl(methyl)amino]-1-oxopropan-2-yl] (E)-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate
CID 9385190

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-methoxypropan-2-yl] (E)-2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate?
The IUPAC name of [(2R)-1-methoxypropan-2-yl] (E)-2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate (CID 9340951) is [(2R)-1-methoxypropan-2-yl] (E)-2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate.
What is the SMILES notation for [(2R)-1-methoxypropan-2-yl] (E)-2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate?
The canonical SMILES for [(2R)-1-methoxypropan-2-yl] (E)-2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate is COC[C@@H](C)OC(=O)/C(C#N)=C/c1ccc(-c2ccccc2F)o1.
What is the InChIKey of [(2R)-1-methoxypropan-2-yl] (E)-2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate?
The InChIKey is TWYOWGIAXXWXPL-AUWXEVLLSA-N. The full InChI is InChI=1S/C18H16FNO4/c1-12(11-22-2)23-18(21)13(10-20)9-14-7-8-17(24-14)15-5-3-4-6-16(15)19/h3-9,12H,11H2,1-2H3/b13-9+/t12-/m1/s1.
What are the key properties of [(2R)-1-methoxypropan-2-yl] (E)-2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate?
[(2R)-1-methoxypropan-2-yl] (E)-2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate has a molecular weight of 329.33 g/mol, XLogP of 3.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-methoxypropan-2-yl] (E)-2-cyano-3-[5-(2-fluorophenyl)furan-2-yl]prop-2-enoate is sourced from PubChem (CID 9340951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).