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

C24H18FNO5 — CID 73354139

IUPAC(E)-6-[4-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid
SMILESO=C(/C=C/c1cc(C(=O)c2ccccc2)cn1Cc1ccc(F)cc1)CC(=O)C(=O)O
InChIInChI=1S/C24H18FNO5/c25-19-8-6-16(7-9-19)14-26-15-18(23(29)17-4-2-1-3-5-17)12-20(26)10-11-21(27)13-22(28)24(30)31/h1-12,15H,13-14H2,(H,30,31)/b11-10+
InChIKeyYPRFJUQNROXRHK-ZHACJKMWSA-N
MW419.41 g/mol
LogP3.53
Rot. Bonds9

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

(E)-6-[4-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid (PubChem CID 73354139) has the molecular formula C24H18FNO5 and a molecular weight of 419.41 g/mol. Its IUPAC name is (E)-6-[4-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid.

Molecular Properties

Compound Name(E)-6-[4-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid
PubChem CID73354139
Molecular FormulaC24H18FNO5
Molecular Weight419.41 g/mol
Exact Mass419.12
IUPAC Name(E)-6-[4-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid
SMILESO=C(/C=C/c1cc(C(=O)c2ccccc2)cn1Cc1ccc(F)cc1)CC(=O)C(=O)O
InChIInChI=1S/C24H18FNO5/c25-19-8-6-16(7-9-19)14-26-15-18(23(29)17-4-2-1-3-5-17)12-20(26)10-11-21(27)13-22(28)24(30)31/h1-12,15H,13-14H2,(H,30,31)/b11-10+
InChIKeyYPRFJUQNROXRHK-ZHACJKMWSA-N
XLogP3.53
TPSA93.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
(2R)-6-[4-(3-fluorobenzoyl)-1H-pyrrol-2-yl]-2-hydroxy-4-oxohexanoic acid
CID 71677791
[3-(2-Fluoro-benzoyl)-indol-1-yl]-acetic acid
CID 1095469
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
3-(3-Benzoyl-1H-pyrrol-1-yl)propanoic acid
CID 46229306
4-(3-Benzoyl-1H-pyrrol-1-yl)butanoic acid
CID 46229307
(1-Tert-butyl-5-phenyl-1h-pyrrol-3-yl)(phenyl)methanone
CID 288774
3-(4-oxo-2-phenyl-4,5,6,7-tetrahydro-1H-indol-1-yl)propanoic acid
CID 696645
(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-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxo-hex-5-enoic acid
CID 5278348

Frequently Asked Questions

What is the IUPAC name of (E)-6-[4-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid?
The IUPAC name of (E)-6-[4-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid (CID 73354139) is (E)-6-[4-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid.
What is the SMILES notation for (E)-6-[4-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid?
The canonical SMILES for (E)-6-[4-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid is O=C(/C=C/c1cc(C(=O)c2ccccc2)cn1Cc1ccc(F)cc1)CC(=O)C(=O)O.
What is the InChIKey of (E)-6-[4-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid?
The InChIKey is YPRFJUQNROXRHK-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H18FNO5/c25-19-8-6-16(7-9-19)14-26-15-18(23(29)17-4-2-1-3-5-17)12-20(26)10-11-21(27)13-22(28)24(30)31/h1-12,15H,13-14H2,(H,30,31)/b11-10+.
What are the key properties of (E)-6-[4-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid?
(E)-6-[4-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid has a molecular weight of 419.41 g/mol, XLogP of 3.53, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-[4-benzoyl-1-[(4-fluorophenyl)methyl]pyrrol-2-yl]-2,4-dioxohex-5-enoic acid is sourced from PubChem (CID 73354139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).