[5-[(1E)-3-(hydroxyamino)buta-1,3-dienyl]-1,3-dihydroisoindol-2-yl]-(3-methylphenyl)methanone

C20H20N2O2 — CID 143703661

IUPAC[5-[(1E)-3-(hydroxyamino)buta-1,3-dienyl]-1,3-dihydroisoindol-2-yl]-(3-methylphenyl)methanone
SMILESC=C(/C=C/c1ccc2c(c1)CN(C(=O)c1cccc(C)c1)C2)NO
InChIInChI=1S/C20H20N2O2/c1-14-4-3-5-17(10-14)20(23)22-12-18-9-8-16(11-19(18)13-22)7-6-15(2)21-24/h3-11,21,24H,2,12-13H2,1H3/b7-6+
InChIKeyZPXKUYZRJLCPBJ-VOTSOKGWSA-N
MW320.39 g/mol
LogP3.66
Rot. Bonds4

About [5-[(1E)-3-(hydroxyamino)buta-1,3-dienyl]-1,3-dihydroisoindol-2-yl]-(3-methylphenyl)methanone

[5-[(1E)-3-(hydroxyamino)buta-1,3-dienyl]-1,3-dihydroisoindol-2-yl]-(3-methylphenyl)methanone (PubChem CID 143703661) has the molecular formula C20H20N2O2 and a molecular weight of 320.39 g/mol. Its IUPAC name is [5-[(1E)-3-(hydroxyamino)buta-1,3-dienyl]-1,3-dihydroisoindol-2-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[5-[(1E)-3-(hydroxyamino)buta-1,3-dienyl]-1,3-dihydroisoindol-2-yl]-(3-methylphenyl)methanone
PubChem CID143703661
Molecular FormulaC20H20N2O2
Molecular Weight320.39 g/mol
Exact Mass320.15
IUPAC Name[5-[(1E)-3-(hydroxyamino)buta-1,3-dienyl]-1,3-dihydroisoindol-2-yl]-(3-methylphenyl)methanone
SMILESC=C(/C=C/c1ccc2c(c1)CN(C(=O)c1cccc(C)c1)C2)NO
InChIInChI=1S/C20H20N2O2/c1-14-4-3-5-17(10-14)20(23)22-12-18-9-8-16(11-19(18)13-22)7-6-15(2)21-24/h3-11,21,24H,2,12-13H2,1H3/b7-6+
InChIKeyZPXKUYZRJLCPBJ-VOTSOKGWSA-N
XLogP3.66
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-hydroxy-3-[2-(pyridine-3-carbonyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide
CID 24958452
N-hydroxy-3-[2-(thiophene-2-carbonyl)-1,3-dihydroisoindol-5-yl]prop-2-enamide
CID 74373668
3-[2-[4-(dimethylamino)benzoyl]-3,4-dihydro-1H-isoquinolin-6-yl]-N-hydroxyprop-2-enamide
CID 74374405
[7-(1-hydroxypropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methylphenyl)methanone
CID 82175773
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040
[4-(3-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 793254
(E)-N-hydroxy-3-[2-[2-(4-methylphenyl)acetyl]-3,4-dihydro-1H-isoquinolin-7-yl]prop-2-enamide
CID 59158660
N-hydroxy-3-[2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-yl]prop-2-enamide
CID 74326373
3-methyl-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]benzamide
CID 26157849
N-[1-(3-methylphenyl)ethenyl]hydroxylamine
CID 142051233
[4-(3-methylbenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 84513805
(3-bromophenyl)-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 38462694

Frequently Asked Questions

What is the IUPAC name of [5-[(1E)-3-(hydroxyamino)buta-1,3-dienyl]-1,3-dihydroisoindol-2-yl]-(3-methylphenyl)methanone?
The IUPAC name of [5-[(1E)-3-(hydroxyamino)buta-1,3-dienyl]-1,3-dihydroisoindol-2-yl]-(3-methylphenyl)methanone (CID 143703661) is [5-[(1E)-3-(hydroxyamino)buta-1,3-dienyl]-1,3-dihydroisoindol-2-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [5-[(1E)-3-(hydroxyamino)buta-1,3-dienyl]-1,3-dihydroisoindol-2-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [5-[(1E)-3-(hydroxyamino)buta-1,3-dienyl]-1,3-dihydroisoindol-2-yl]-(3-methylphenyl)methanone is C=C(/C=C/c1ccc2c(c1)CN(C(=O)c1cccc(C)c1)C2)NO.
What is the InChIKey of [5-[(1E)-3-(hydroxyamino)buta-1,3-dienyl]-1,3-dihydroisoindol-2-yl]-(3-methylphenyl)methanone?
The InChIKey is ZPXKUYZRJLCPBJ-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H20N2O2/c1-14-4-3-5-17(10-14)20(23)22-12-18-9-8-16(11-19(18)13-22)7-6-15(2)21-24/h3-11,21,24H,2,12-13H2,1H3/b7-6+.
What are the key properties of [5-[(1E)-3-(hydroxyamino)buta-1,3-dienyl]-1,3-dihydroisoindol-2-yl]-(3-methylphenyl)methanone?
[5-[(1E)-3-(hydroxyamino)buta-1,3-dienyl]-1,3-dihydroisoindol-2-yl]-(3-methylphenyl)methanone has a molecular weight of 320.39 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(1E)-3-(hydroxyamino)buta-1,3-dienyl]-1,3-dihydroisoindol-2-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 143703661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).