[(E)-[1-(4-methoxyphenyl)-2-(4-nitrophenyl)ethylidene]amino] acetate

C17H16N2O5 — CID 7244988

IUPAC[(E)-[1-(4-methoxyphenyl)-2-(4-nitrophenyl)ethylidene]amino] acetate
SMILESCOc1ccc(/C(Cc2ccc([N+](=O)[O-])cc2)=N/OC(C)=O)cc1
InChIInChI=1S/C17H16N2O5/c1-12(20)24-18-17(14-5-9-16(23-2)10-6-14)11-13-3-7-15(8-4-13)19(21)22/h3-10H,11H2,1-2H3/b18-17+
InChIKeyZCPURORFQUFCTQ-ISLYRVAYSA-N
MW328.32 g/mol
LogP3.11
Rot. Bonds6

About [(E)-[1-(4-methoxyphenyl)-2-(4-nitrophenyl)ethylidene]amino] acetate

[(E)-[1-(4-methoxyphenyl)-2-(4-nitrophenyl)ethylidene]amino] acetate (PubChem CID 7244988) has the molecular formula C17H16N2O5 and a molecular weight of 328.32 g/mol. Its IUPAC name is [(E)-[1-(4-methoxyphenyl)-2-(4-nitrophenyl)ethylidene]amino] acetate.

Molecular Properties

Compound Name[(E)-[1-(4-methoxyphenyl)-2-(4-nitrophenyl)ethylidene]amino] acetate
PubChem CID7244988
Molecular FormulaC17H16N2O5
Molecular Weight328.32 g/mol
Exact Mass328.11
IUPAC Name[(E)-[1-(4-methoxyphenyl)-2-(4-nitrophenyl)ethylidene]amino] acetate
SMILESCOc1ccc(/C(Cc2ccc([N+](=O)[O-])cc2)=N/OC(C)=O)cc1
InChIInChI=1S/C17H16N2O5/c1-12(20)24-18-17(14-5-9-16(23-2)10-6-14)11-13-3-7-15(8-4-13)19(21)22/h3-10H,11H2,1-2H3/b18-17+
InChIKeyZCPURORFQUFCTQ-ISLYRVAYSA-N
XLogP3.11
TPSA91.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-methoxyphenyl)propylideneamino]-2-(4-nitrophenyl)acetamide
CID 5093411
N-[(Z)-1-(4-methoxyphenyl)propylideneamino]-2-(4-nitrophenyl)acetamide
CID 6268412
N-[(4-methoxyphenyl)methyl]-N-methyl-4-nitrobenzamide
CID 7925766
2-[(4-methoxyphenyl)methyl-[2-(4-nitrophenyl)acetyl]amino]acetic acid
CID 174174199
1-[1-(4-methoxyphenyl)ethenyl]-4-nitrobenzene
CID 14961617
(NE)-N-[1,2-bis(4-methoxyphenyl)ethylidene]hydroxylamine
CID 5402606
2-(4-methoxyphenyl)-N-[(4-nitrophenyl)carbamothioyl]acetamide
CID 2947308
[[1-amino-2-(4-nitrophenyl)ethylidene]amino] 3,4-dimethoxybenzoate
CID 2862123
[[1-(4-methoxyphenyl)-2-nitroethylidene]amino] 2,2-dimethylpropanoate
CID 164669889
[[amino-(4-nitrophenyl)methylidene]amino] 2-(4-methoxyphenoxy)propanoate
CID 2952205
N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-4-nitrobenzamide
CID 9298236
(E)-N-methoxy-1-(4-methoxyphenyl)-2-phenylethanimine
CID 21473328

Frequently Asked Questions

What is the IUPAC name of [(E)-[1-(4-methoxyphenyl)-2-(4-nitrophenyl)ethylidene]amino] acetate?
The IUPAC name of [(E)-[1-(4-methoxyphenyl)-2-(4-nitrophenyl)ethylidene]amino] acetate (CID 7244988) is [(E)-[1-(4-methoxyphenyl)-2-(4-nitrophenyl)ethylidene]amino] acetate.
What is the SMILES notation for [(E)-[1-(4-methoxyphenyl)-2-(4-nitrophenyl)ethylidene]amino] acetate?
The canonical SMILES for [(E)-[1-(4-methoxyphenyl)-2-(4-nitrophenyl)ethylidene]amino] acetate is COc1ccc(/C(Cc2ccc([N+](=O)[O-])cc2)=N/OC(C)=O)cc1.
What is the InChIKey of [(E)-[1-(4-methoxyphenyl)-2-(4-nitrophenyl)ethylidene]amino] acetate?
The InChIKey is ZCPURORFQUFCTQ-ISLYRVAYSA-N. The full InChI is InChI=1S/C17H16N2O5/c1-12(20)24-18-17(14-5-9-16(23-2)10-6-14)11-13-3-7-15(8-4-13)19(21)22/h3-10H,11H2,1-2H3/b18-17+.
What are the key properties of [(E)-[1-(4-methoxyphenyl)-2-(4-nitrophenyl)ethylidene]amino] acetate?
[(E)-[1-(4-methoxyphenyl)-2-(4-nitrophenyl)ethylidene]amino] acetate has a molecular weight of 328.32 g/mol, XLogP of 3.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[1-(4-methoxyphenyl)-2-(4-nitrophenyl)ethylidene]amino] acetate is sourced from PubChem (CID 7244988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).