(NE)-N-[(4-heptoxyphenyl)-(3-methoxyphenyl)methylidene]hydroxylamine

C21H27NO3 — CID 6240249

IUPAC(NE)-N-[(4-heptoxyphenyl)-(3-methoxyphenyl)methylidene]hydroxylamine
SMILESCCCCCCCOc1ccc(/C(=N\O)c2cccc(OC)c2)cc1
InChIInChI=1S/C21H27NO3/c1-3-4-5-6-7-15-25-19-13-11-17(12-14-19)21(22-23)18-9-8-10-20(16-18)24-2/h8-14,16,23H,3-7,15H2,1-2H3/b22-21+
InChIKeyWQRORFSSCDVAGB-QURGRASLSA-N
MW341.45 g/mol
LogP5.27
Rot. Bonds10

About (NE)-N-[(4-heptoxyphenyl)-(3-methoxyphenyl)methylidene]hydroxylamine

(NE)-N-[(4-heptoxyphenyl)-(3-methoxyphenyl)methylidene]hydroxylamine (PubChem CID 6240249) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is (NE)-N-[(4-heptoxyphenyl)-(3-methoxyphenyl)methylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(4-heptoxyphenyl)-(3-methoxyphenyl)methylidene]hydroxylamine
PubChem CID6240249
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name(NE)-N-[(4-heptoxyphenyl)-(3-methoxyphenyl)methylidene]hydroxylamine
SMILESCCCCCCCOc1ccc(/C(=N\O)c2cccc(OC)c2)cc1
InChIInChI=1S/C21H27NO3/c1-3-4-5-6-7-15-25-19-13-11-17(12-14-19)21(22-23)18-9-8-10-20(16-18)24-2/h8-14,16,23H,3-7,15H2,1-2H3/b22-21+
InChIKeyWQRORFSSCDVAGB-QURGRASLSA-N
XLogP5.27
TPSA51.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.45
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(NZ)-N-[(4-methoxyphenyl)-(4-octoxyphenyl)methylidene]hydroxylamine
CID 6087643
N-[1-(3-decoxyphenyl)ethylidene]hydroxylamine
CID 76999592
3-decoxy-N'-hydroxybenzenecarboximidamide
CID 76997791
N-[1-(3-butoxyphenyl)tetradecylidene]hydroxylamine
CID 71832094
4-hexoxy-N-(3-methoxyphenyl)benzamide
CID 4933605
1-methoxy-4-tetradecoxybenzene
CID 91712423
5-hexoxy-2-[(E)-N-hydroxy-C-phenylcarbonimidoyl]phenol
CID 135699307
1,2-bis(3-hexoxyphenyl)ethane-1,2-dione
CID 71777687
methyl 3-octoxybenzoate
CID 72706029
3-[4-(4-decoxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 146037895
octyl 2-[(3-methoxybenzoyl)-methylamino]acetate
CID 91715450
hexyl 2-[(3-methoxybenzoyl)-methylamino]acetate
CID 91715049

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(4-heptoxyphenyl)-(3-methoxyphenyl)methylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(4-heptoxyphenyl)-(3-methoxyphenyl)methylidene]hydroxylamine (CID 6240249) is (NE)-N-[(4-heptoxyphenyl)-(3-methoxyphenyl)methylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(4-heptoxyphenyl)-(3-methoxyphenyl)methylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(4-heptoxyphenyl)-(3-methoxyphenyl)methylidene]hydroxylamine is CCCCCCCOc1ccc(/C(=N\O)c2cccc(OC)c2)cc1.
What is the InChIKey of (NE)-N-[(4-heptoxyphenyl)-(3-methoxyphenyl)methylidene]hydroxylamine?
The InChIKey is WQRORFSSCDVAGB-QURGRASLSA-N. The full InChI is InChI=1S/C21H27NO3/c1-3-4-5-6-7-15-25-19-13-11-17(12-14-19)21(22-23)18-9-8-10-20(16-18)24-2/h8-14,16,23H,3-7,15H2,1-2H3/b22-21+.
What are the key properties of (NE)-N-[(4-heptoxyphenyl)-(3-methoxyphenyl)methylidene]hydroxylamine?
(NE)-N-[(4-heptoxyphenyl)-(3-methoxyphenyl)methylidene]hydroxylamine has a molecular weight of 341.45 g/mol, XLogP of 5.27, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(4-heptoxyphenyl)-(3-methoxyphenyl)methylidene]hydroxylamine is sourced from PubChem (CID 6240249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).