(NE)-N-[(E)-1-(4-ethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enylidene]hydroxylamine

C36H38N2O6 — CID 139198858

IUPAC(NE)-N-[(E)-1-(4-ethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enylidene]hydroxylamine
SMILESCCOc1ccc(C(/C=C/c2ccc(OC)cc2)=N/O)cc1.CCOc1ccc(C(/C=C/c2ccc(OC)cc2)=N/O)cc1
InChIInChI=1S/2C18H19NO3/c2*1-3-22-17-11-7-15(8-12-17)18(19-20)13-6-14-4-9-16(21-2)10-5-14/h2*4-13,20H,3H2,1-2H3/b2*13-6+,19-18+
InChIKeyTZSOMTOZGLZBIH-OIIAOFACSA-N
MW594.71 g/mol
LogP7.97
Rot. Bonds12

About (NE)-N-[(E)-1-(4-ethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enylidene]hydroxylamine

(NE)-N-[(E)-1-(4-ethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enylidene]hydroxylamine (PubChem CID 139198858) has the molecular formula C36H38N2O6 and a molecular weight of 594.71 g/mol. Its IUPAC name is (NE)-N-[(E)-1-(4-ethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[(E)-1-(4-ethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enylidene]hydroxylamine
PubChem CID139198858
Molecular FormulaC36H38N2O6
Molecular Weight594.71 g/mol
Exact Mass594.27
IUPAC Name(NE)-N-[(E)-1-(4-ethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enylidene]hydroxylamine
SMILESCCOc1ccc(C(/C=C/c2ccc(OC)cc2)=N/O)cc1.CCOc1ccc(C(/C=C/c2ccc(OC)cc2)=N/O)cc1
InChIInChI=1S/2C18H19NO3/c2*1-3-22-17-11-7-15(8-12-17)18(19-20)13-6-14-4-9-16(21-2)10-5-14/h2*4-13,20H,3H2,1-2H3/b2*13-6+,19-18+
InChIKeyTZSOMTOZGLZBIH-OIIAOFACSA-N
XLogP7.97
TPSA102.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.71
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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

[4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate
CID 3529372
N,N'-bis[1,3-bis(4-methoxyphenyl)prop-2-enylideneamino]propanediamide
CID 5029040
N-[(4-ethoxyphenyl)methylideneamino]-3-(4-methoxyphenyl)prop-2-enamide
CID 1280148
ethyl 2-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenoxy]acetate
CID 11727535
methyl (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 13208556
(1E,6E)-1,7-bis(4-ethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 11143033
(Z)-3-(4-ethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 92913105
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337
3-(4-bromophenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 2880500
(E)-3-(4-ethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 5379234
(E)-1-(4-ethoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 5346015
4-[(E)-2-(4-ethoxyphenyl)ethenyl]phenol
CID 142764028

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[(E)-1-(4-ethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enylidene]hydroxylamine?
The IUPAC name of (NE)-N-[(E)-1-(4-ethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enylidene]hydroxylamine (CID 139198858) is (NE)-N-[(E)-1-(4-ethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[(E)-1-(4-ethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[(E)-1-(4-ethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enylidene]hydroxylamine is CCOc1ccc(C(/C=C/c2ccc(OC)cc2)=N/O)cc1.CCOc1ccc(C(/C=C/c2ccc(OC)cc2)=N/O)cc1.
What is the InChIKey of (NE)-N-[(E)-1-(4-ethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enylidene]hydroxylamine?
The InChIKey is TZSOMTOZGLZBIH-OIIAOFACSA-N. The full InChI is InChI=1S/2C18H19NO3/c2*1-3-22-17-11-7-15(8-12-17)18(19-20)13-6-14-4-9-16(21-2)10-5-14/h2*4-13,20H,3H2,1-2H3/b2*13-6+,19-18+.
What are the key properties of (NE)-N-[(E)-1-(4-ethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enylidene]hydroxylamine?
(NE)-N-[(E)-1-(4-ethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enylidene]hydroxylamine has a molecular weight of 594.71 g/mol, XLogP of 7.97, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[(E)-1-(4-ethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enylidene]hydroxylamine is sourced from PubChem (CID 139198858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).