[4-(methoxyamino)-2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydropyrrol-1-yl]-(4-phenylphenyl)methanone

C27H24N4O4 — CID 91167290

IUPAC[4-(methoxyamino)-2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydropyrrol-1-yl]-(4-phenylphenyl)methanone
SMILESCONC1=CN(C(=O)c2ccc(-c3ccccc3)cc2)C(c2noc(COc3ccccc3)n2)C1
InChIInChI=1S/C27H24N4O4/c1-33-29-22-16-24(26-28-25(35-30-26)18-34-23-10-6-3-7-11-23)31(17-22)27(32)21-14-12-20(13-15-21)19-8-4-2-5-9-19/h2-15,17,24,29H,16,18H2,1H3
InChIKeyPQUJGESEBAXHAQ-UHFFFAOYSA-N
MW468.51 g/mol
LogP4.90
Rot. Bonds8

About [4-(methoxyamino)-2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydropyrrol-1-yl]-(4-phenylphenyl)methanone

[4-(methoxyamino)-2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydropyrrol-1-yl]-(4-phenylphenyl)methanone (PubChem CID 91167290) has the molecular formula C27H24N4O4 and a molecular weight of 468.51 g/mol. Its IUPAC name is [4-(methoxyamino)-2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydropyrrol-1-yl]-(4-phenylphenyl)methanone.

Molecular Properties

Compound Name[4-(methoxyamino)-2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydropyrrol-1-yl]-(4-phenylphenyl)methanone
PubChem CID91167290
Molecular FormulaC27H24N4O4
Molecular Weight468.51 g/mol
Exact Mass468.18
IUPAC Name[4-(methoxyamino)-2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydropyrrol-1-yl]-(4-phenylphenyl)methanone
SMILESCONC1=CN(C(=O)c2ccc(-c3ccccc3)cc2)C(c2noc(COc3ccccc3)n2)C1
InChIInChI=1S/C27H24N4O4/c1-33-29-22-16-24(26-28-25(35-30-26)18-34-23-10-6-3-7-11-23)31(17-22)27(32)21-14-12-20(13-15-21)19-8-4-2-5-9-19/h2-15,17,24,29H,16,18H2,1H3
InChIKeyPQUJGESEBAXHAQ-UHFFFAOYSA-N
XLogP4.90
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)-4-(methoxyamino)-2,3-dihydropyrrol-1-yl]-(4-phenylphenyl)methanone
CID 91190972
1-[4-[3-[4-(methoxyamino)-1-(4-phenylbenzoyl)-2,3-dihydropyrrol-2-yl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 90893979
[4-(2-fluorophenyl)phenyl]-[(2S)-4-(methoxyamino)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydropyrrol-1-yl]methanone
CID 91121539
N-[[3-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]formamide
CID 58714548
[4-(2-chloro-4-fluorophenyl)phenyl]-[(2S)-4-(methoxyamino)-2-(3-methyl-1,2,4-oxadiazol-5-yl)-2,3-dihydropyrrol-1-yl]methanone
CID 90953647
2-(dimethylamino)-N-[[3-[(2S)-4-methoxyimino-1-(4-phenylbenzoyl)pyrrolidin-2-yl]-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 58714590
(4-hydroxypiperidin-1-yl)-[4-(methoxyamino)-1-(4-phenylbenzoyl)-2,3-dihydropyrrol-2-yl]methanone
CID 91484352
[(2S,4Z)-4-methoxyimino-2-(5-methyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 58714570
[2-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]azepan-1-yl]-phenylmethanone
CID 75475073
4-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methoxy]benzoic acid
CID 43473114
(3-hydroxypiperidin-1-yl)-[4-(methoxyamino)-1-(4-phenylbenzoyl)-2,3-dihydropyrrol-2-yl]methanone
CID 91305638
1-[3-[[3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]phenyl]ethanone
CID 120958379

Frequently Asked Questions

What is the IUPAC name of [4-(methoxyamino)-2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydropyrrol-1-yl]-(4-phenylphenyl)methanone?
The IUPAC name of [4-(methoxyamino)-2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydropyrrol-1-yl]-(4-phenylphenyl)methanone (CID 91167290) is [4-(methoxyamino)-2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydropyrrol-1-yl]-(4-phenylphenyl)methanone.
What is the SMILES notation for [4-(methoxyamino)-2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydropyrrol-1-yl]-(4-phenylphenyl)methanone?
The canonical SMILES for [4-(methoxyamino)-2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydropyrrol-1-yl]-(4-phenylphenyl)methanone is CONC1=CN(C(=O)c2ccc(-c3ccccc3)cc2)C(c2noc(COc3ccccc3)n2)C1.
What is the InChIKey of [4-(methoxyamino)-2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydropyrrol-1-yl]-(4-phenylphenyl)methanone?
The InChIKey is PQUJGESEBAXHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4/c1-33-29-22-16-24(26-28-25(35-30-26)18-34-23-10-6-3-7-11-23)31(17-22)27(32)21-14-12-20(13-15-21)19-8-4-2-5-9-19/h2-15,17,24,29H,16,18H2,1H3.
What are the key properties of [4-(methoxyamino)-2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydropyrrol-1-yl]-(4-phenylphenyl)methanone?
[4-(methoxyamino)-2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydropyrrol-1-yl]-(4-phenylphenyl)methanone has a molecular weight of 468.51 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methoxyamino)-2-[5-(phenoxymethyl)-1,2,4-oxadiazol-3-yl]-2,3-dihydropyrrol-1-yl]-(4-phenylphenyl)methanone is sourced from PubChem (CID 91167290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).