(E)-3-[5-[4-(2-fluorophenyl)piperazin-1-yl]furan-2-yl]prop-2-enoic acid

C17H17FN2O3 — CID 39150756

IUPAC(E)-3-[5-[4-(2-fluorophenyl)piperazin-1-yl]furan-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(N2CCN(c3ccccc3F)CC2)o1
InChIInChI=1S/C17H17FN2O3/c18-14-3-1-2-4-15(14)19-9-11-20(12-10-19)16-7-5-13(23-16)6-8-17(21)22/h1-8H,9-12H2,(H,21,22)/b8-6+
InChIKeyARWYQPWLNBNGAF-SOFGYWHQSA-N
MW316.33 g/mol
LogP2.84
Rot. Bonds4

About (E)-3-[5-[4-(2-fluorophenyl)piperazin-1-yl]furan-2-yl]prop-2-enoic acid

(E)-3-[5-[4-(2-fluorophenyl)piperazin-1-yl]furan-2-yl]prop-2-enoic acid (PubChem CID 39150756) has the molecular formula C17H17FN2O3 and a molecular weight of 316.33 g/mol. Its IUPAC name is (E)-3-[5-[4-(2-fluorophenyl)piperazin-1-yl]furan-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[4-(2-fluorophenyl)piperazin-1-yl]furan-2-yl]prop-2-enoic acid
PubChem CID39150756
Molecular FormulaC17H17FN2O3
Molecular Weight316.33 g/mol
Exact Mass316.12
IUPAC Name(E)-3-[5-[4-(2-fluorophenyl)piperazin-1-yl]furan-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(N2CCN(c3ccccc3F)CC2)o1
InChIInChI=1S/C17H17FN2O3/c18-14-3-1-2-4-15(14)19-9-11-20(12-10-19)16-7-5-13(23-16)6-8-17(21)22/h1-8H,9-12H2,(H,21,22)/b8-6+
InChIKeyARWYQPWLNBNGAF-SOFGYWHQSA-N
XLogP2.84
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 52.84
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-(furan-2-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 963834
(2E)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 750481
(E)-3-(furan-2-yl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 878017
1-(4-Fluorophenyl)-4-[3-(5-methyl-2-furyl)acryloyl]piperazine
CID 897750
(E)-N-[2-(2,6-difluoroanilino)-2-oxoethyl]-N-ethyl-3-(5-methylfuran-2-yl)prop-2-enamide
CID 24979981
2-[(5Z)-2,4-dioxo-5-{[5-(piperidin-1-yl)furan-2-yl]methylidene}-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide
CID 2171466
1-(5-Methylfuran-2-yl)-4-propanoylpiperazin-2-one
CID 162624849
(2E)-2-cyano-N-(2-fluorophenyl)-3-[5-(piperidin-1-yl)furan-2-yl]prop-2-enamide
CID 842173
(2E)-3-(5-methylfuran-2-yl)-1-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}prop-2-en-1-one
CID 1294600
(2,5-Dimethylfuran-3-yl)[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 7494450
(2,5-Dimethylfuran-3-yl)[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 17217766
(3R*,4R*)-4-[4-(2-fluorophenyl)-1-piperazinyl]-1-[(2E)-3-(2-furyl)-2-propenoyl]-3-piperidinol
CID 26406444

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[4-(2-fluorophenyl)piperazin-1-yl]furan-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[4-(2-fluorophenyl)piperazin-1-yl]furan-2-yl]prop-2-enoic acid (CID 39150756) is (E)-3-[5-[4-(2-fluorophenyl)piperazin-1-yl]furan-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[4-(2-fluorophenyl)piperazin-1-yl]furan-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[4-(2-fluorophenyl)piperazin-1-yl]furan-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(N2CCN(c3ccccc3F)CC2)o1.
What is the InChIKey of (E)-3-[5-[4-(2-fluorophenyl)piperazin-1-yl]furan-2-yl]prop-2-enoic acid?
The InChIKey is ARWYQPWLNBNGAF-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H17FN2O3/c18-14-3-1-2-4-15(14)19-9-11-20(12-10-19)16-7-5-13(23-16)6-8-17(21)22/h1-8H,9-12H2,(H,21,22)/b8-6+.
What are the key properties of (E)-3-[5-[4-(2-fluorophenyl)piperazin-1-yl]furan-2-yl]prop-2-enoic acid?
(E)-3-[5-[4-(2-fluorophenyl)piperazin-1-yl]furan-2-yl]prop-2-enoic acid has a molecular weight of 316.33 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[4-(2-fluorophenyl)piperazin-1-yl]furan-2-yl]prop-2-enoic acid is sourced from PubChem (CID 39150756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).