(E)-6-[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid

C17H14FNO4 — CID 5278348

IUPAC(E)-6-[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid
SMILESO=C(/C=C/c1cccn1Cc1cccc(F)c1)CC(=O)C(=O)O
InChIInChI=1S/C17H14FNO4/c18-13-4-1-3-12(9-13)11-19-8-2-5-14(19)6-7-15(20)10-16(21)17(22)23/h1-9H,10-11H2,(H,22,23)/b7-6+
InChIKeyLYFSSYUVVYONAT-VOTSOKGWSA-N
MW315.30 g/mol
LogP2.30
Rot. Bonds7

About (E)-6-[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid

(E)-6-[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid (PubChem CID 5278348) has the molecular formula C17H14FNO4 and a molecular weight of 315.30 g/mol. Its IUPAC name is (E)-6-[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid.

Molecular Properties

Compound Name(E)-6-[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid
PubChem CID5278348
Molecular FormulaC17H14FNO4
Molecular Weight315.30 g/mol
Exact Mass315.09
IUPAC Name(E)-6-[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid
SMILESO=C(/C=C/c1cccn1Cc1cccc(F)c1)CC(=O)C(=O)O
InChIInChI=1S/C17H14FNO4/c18-13-4-1-3-12(9-13)11-19-8-2-5-14(19)6-7-15(20)10-16(21)17(22)23/h1-9H,10-11H2,(H,22,23)/b7-6+
InChIKeyLYFSSYUVVYONAT-VOTSOKGWSA-N
XLogP2.30
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

L-731988
CID 475513
4-(1-Benzyl-1H-pyrrol-2-yl)-2,4-dioxo-butyric acid
CID 483749
4-(1-Benzyl-1H-pyrrol-3-yl)-2,4-dioxo-butyric acid
CID 483753
(Z)-4-hydroxy-2-oxo-4-[1-(3-phenylpropyl)pyrrol-2-yl]but-3-enoic acid
CID 45481559
ethyl (E)-6-[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]-2,4-dioxo-hex-5-enoate
CID 85470605
(E)-6-[1-[(2-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxo-hex-5-enoic acid
CID 5278343
(E)-6-[1-(o-tolylmethyl)pyrrol-2-yl]-2,4-dioxo-hex-5-enoic acid
CID 5278345
(E)-6-[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]-2,4-dioxo-hex-5-enoic acid
CID 5278349
(E)-6-[1-[(2,6-difluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxo-hex-5-enoic acid
CID 5278352
(Z)-4-[1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2-hydroxy-4-oxo-but-2-enoic acid
CID 5742696
(E)-6-(1-benzylpyrrol-2-yl)-2,4-dioxo-hex-5-enoic acid
CID 6479501
ethyl (E)-6-(1-benzylpyrrol-2-yl)-2,4-dioxo-hex-5-enoate
CID 6479502

Frequently Asked Questions

What is the IUPAC name of (E)-6-[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid?
The IUPAC name of (E)-6-[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid (CID 5278348) is (E)-6-[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid.
What is the SMILES notation for (E)-6-[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid?
The canonical SMILES for (E)-6-[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid is O=C(/C=C/c1cccn1Cc1cccc(F)c1)CC(=O)C(=O)O.
What is the InChIKey of (E)-6-[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid?
The InChIKey is LYFSSYUVVYONAT-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H14FNO4/c18-13-4-1-3-12(9-13)11-19-8-2-5-14(19)6-7-15(20)10-16(21)17(22)23/h1-9H,10-11H2,(H,22,23)/b7-6+.
What are the key properties of (E)-6-[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid?
(E)-6-[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid has a molecular weight of 315.30 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[1-[(3-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid is sourced from PubChem (CID 5278348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).