4-[[1-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid

C29H21FN2O5 — CID 5429429

IUPAC4-[[1-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid
SMILESO=C(O)c1ccc(COc2ccc3ccccc3c2/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C29H21FN2O5/c30-22-12-7-18(8-13-22)16-32-27(33)25(31-29(32)36)15-24-23-4-2-1-3-20(23)11-14-26(24)37-17-19-5-9-21(10-6-19)28(34)35/h1-15H,16-17H2,(H,31,36)(H,34,35)/b25-15+
InChIKeyRCWKUKFWULFZOY-MFKUBSTISA-N
MW496.49 g/mol
LogP5.35
Rot. Bonds7

About 4-[[1-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid

4-[[1-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid (PubChem CID 5429429) has the molecular formula C29H21FN2O5 and a molecular weight of 496.49 g/mol. Its IUPAC name is 4-[[1-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid
PubChem CID5429429
Molecular FormulaC29H21FN2O5
Molecular Weight496.49 g/mol
Exact Mass496.14
IUPAC Name4-[[1-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid
SMILESO=C(O)c1ccc(COc2ccc3ccccc3c2/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1
InChIInChI=1S/C29H21FN2O5/c30-22-12-7-18(8-13-22)16-32-27(33)25(31-29(32)36)15-24-23-4-2-1-3-20(23)11-14-26(24)37-17-19-5-9-21(10-6-19)28(34)35/h1-15H,16-17H2,(H,31,36)(H,34,35)/b25-15+
InChIKeyRCWKUKFWULFZOY-MFKUBSTISA-N
XLogP5.35
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.49
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

(Z)-3-methyl-4-(5-((1-(4-methylbenzyl)-2,5-dioxoimidazolidin-4-ylidene)methyl)furan-2-yl)benzoic acid
CID 5870615
4-({2-[(Z)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]phenoxy}methyl)benzoic acid
CID 6051210
4-[(2-{(Z)-[1-(2-fluorobenzyl)-2,5-dioxoimidazolidin-4-ylidene]methyl}phenoxy)methyl]benzoic acid
CID 6157944
4-[(2-{(Z)-[1-(4-fluorobenzyl)-2,5-dioxoimidazolidin-4-ylidene]methyl}phenoxy)methyl]benzoic acid
CID 6519294
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 24687688
4-[(2-{[(4Z)-1-{[(2-Fluorophenyl)carbamoyl]methyl}-2,5-dioxoimidazolidin-4-ylidene]methyl}phenoxy)methyl]benzoic acid
CID 24789806
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 24982651
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-ethylamino]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 25162592
methyl 4-[[(4E)-3-benzyl-4-[[4-[(4-methoxycarbonylphenyl)methoxy]phenyl]methylidene]-2,5-dioxoimidazolidin-1-yl]methyl]benzoate
CID 122193487
4-[3-[2-[[(4R,5S)-4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-2-oxoimidazolidin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 162661182
2-Benzamido-3-[6-[(2-fluorophenyl)methoxy]naphthalen-2-yl]propanoic acid
CID 54768270
[2-[(6-Amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methoxyethyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 24981135

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid?
The IUPAC name of 4-[[1-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid (CID 5429429) is 4-[[1-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid.
What is the SMILES notation for 4-[[1-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid?
The canonical SMILES for 4-[[1-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid is O=C(O)c1ccc(COc2ccc3ccccc3c2/C=C2/NC(=O)N(Cc3ccc(F)cc3)C2=O)cc1.
What is the InChIKey of 4-[[1-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid?
The InChIKey is RCWKUKFWULFZOY-MFKUBSTISA-N. The full InChI is InChI=1S/C29H21FN2O5/c30-22-12-7-18(8-13-22)16-32-27(33)25(31-29(32)36)15-24-23-4-2-1-3-20(23)11-14-26(24)37-17-19-5-9-21(10-6-19)28(34)35/h1-15H,16-17H2,(H,31,36)(H,34,35)/b25-15+.
What are the key properties of 4-[[1-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid?
4-[[1-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid has a molecular weight of 496.49 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(E)-[1-[(4-fluorophenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]naphthalen-2-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 5429429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).