3-[2-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid

C23H17FN4O5 — CID 21233830

IUPAC3-[2-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid
SMILESO=C(CN1C(=O)N/C(=C/c2cccn2-c2cccc(C(=O)O)c2)C1=O)Nc1ccccc1F
InChIInChI=1S/C23H17FN4O5/c24-17-8-1-2-9-18(17)25-20(29)13-28-21(30)19(26-23(28)33)12-16-7-4-10-27(16)15-6-3-5-14(11-15)22(31)32/h1-12H,13H2,(H,25,29)(H,26,33)(H,31,32)/b19-12+
InChIKeyOOBXFBIIKSZQHN-XDHOZWIPSA-N
MW448.41 g/mol
LogP2.85
Rot. Bonds6

About 3-[2-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid

3-[2-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid (PubChem CID 21233830) has the molecular formula C23H17FN4O5 and a molecular weight of 448.41 g/mol. Its IUPAC name is 3-[2-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid
PubChem CID21233830
Molecular FormulaC23H17FN4O5
Molecular Weight448.41 g/mol
Exact Mass448.12
IUPAC Name3-[2-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid
SMILESO=C(CN1C(=O)N/C(=C/c2cccn2-c2cccc(C(=O)O)c2)C1=O)Nc1ccccc1F
InChIInChI=1S/C23H17FN4O5/c24-17-8-1-2-9-18(17)25-20(29)13-28-21(30)19(26-23(28)33)12-16-7-4-10-27(16)15-6-3-5-14(11-15)22(31)32/h1-12H,13H2,(H,25,29)(H,26,33)(H,31,32)/b19-12+
InChIKeyOOBXFBIIKSZQHN-XDHOZWIPSA-N
XLogP2.85
TPSA120.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.41
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[(E)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 6525850
2-[(4E)-4-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-ethylphenyl)acetamide
CID 126240800
3-[2-[(E)-(1-methyl-2,5-dioxoimidazolidin-4-ylidene)methyl]pyrrol-1-yl]benzoic acid
CID 126199079
4-[[2-[(Z)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 24789806
2-[(4E)-4-(anthracen-9-ylmethylidene)-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 126223490
3-[2-[(Z)-[1-[(4-nitrophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126098399
4-[[4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]-2-iodophenoxy]methyl]benzoic acid
CID 126208756
4-[[2-bromo-4-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126219951
N-(2-methoxyphenyl)-2-[(4E)-4-[[1-(4-methylphenyl)pyrrol-2-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetamide
CID 126244413
3-[2-[(Z)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoate
CID 7046121
2-[3-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetic acid
CID 126207203
2-[(4E)-4-[(4-bromothiophen-2-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(2-fluorophenyl)acetamide
CID 126218386

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 3-[2-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid (CID 21233830) is 3-[2-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-[2-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid is O=C(CN1C(=O)N/C(=C/c2cccn2-c2cccc(C(=O)O)c2)C1=O)Nc1ccccc1F.
What is the InChIKey of 3-[2-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid?
The InChIKey is OOBXFBIIKSZQHN-XDHOZWIPSA-N. The full InChI is InChI=1S/C23H17FN4O5/c24-17-8-1-2-9-18(17)25-20(29)13-28-21(30)19(26-23(28)33)12-16-7-4-10-27(16)15-6-3-5-14(11-15)22(31)32/h1-12H,13H2,(H,25,29)(H,26,33)(H,31,32)/b19-12+.
What are the key properties of 3-[2-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid?
3-[2-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid has a molecular weight of 448.41 g/mol, XLogP of 2.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 21233830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).