1-[4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]phenyl]ethanone

C22H17N3O7 — CID 5073272

IUPAC1-[4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]phenyl]ethanone
SMILESCOc1cc(/C=N/c2ccc(C(C)=O)cc2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C22H17N3O7/c1-14(26)16-4-6-17(7-5-16)23-13-15-3-9-21(22(11-15)31-2)32-20-10-8-18(24(27)28)12-19(20)25(29)30/h3-13H,1-2H3/b23-13+
InChIKeyZVVHEEOKUZGKEE-YDZHTSKRSA-N
MW435.39 g/mol
LogP5.26
Rot. Bonds8

About 1-[4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]phenyl]ethanone

1-[4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]phenyl]ethanone (PubChem CID 5073272) has the molecular formula C22H17N3O7 and a molecular weight of 435.39 g/mol. Its IUPAC name is 1-[4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]phenyl]ethanone
PubChem CID5073272
Molecular FormulaC22H17N3O7
Molecular Weight435.39 g/mol
Exact Mass435.11
IUPAC Name1-[4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]phenyl]ethanone
SMILESCOc1cc(/C=N/c2ccc(C(C)=O)cc2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C22H17N3O7/c1-14(26)16-4-6-17(7-5-16)23-13-15-3-9-21(22(11-15)31-2)32-20-10-8-18(24(27)28)12-19(20)25(29)30/h3-13H,1-2H3/b23-13+
InChIKeyZVVHEEOKUZGKEE-YDZHTSKRSA-N
XLogP5.26
TPSA134.17 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.39
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-4-methoxybenzamide
CID 40963712
1-[4-[(4-nitrophenyl)methylideneamino]phenyl]ethanone
CID 620155
1-[4-(4-acetyl-2-methoxyphenoxy)-3-nitrophenyl]ethanone
CID 9112488
1-[4-(2,4-dinitrophenoxy)-3-ethoxyphenyl]-N-(4-ethylphenyl)methanimine
CID 126215705
1-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-N-(4-methylphenyl)methanimine
CID 126220246
N-[2-chloro-4-[[3-chloro-4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]phenyl]methyl]phenyl]-1-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methanimine
CID 5199385
N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]aniline
CID 169383316
3-bromo-N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]benzamide
CID 71951551
N-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 3381074
N'-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 4520832
1-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-N-(3,4-dimethylphenyl)methanimine
CID 126218592
1-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-N-(3,4-dimethylphenyl)methanimine
CID 126217525

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]phenyl]ethanone?
The IUPAC name of 1-[4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]phenyl]ethanone (CID 5073272) is 1-[4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]phenyl]ethanone is COc1cc(/C=N/c2ccc(C(C)=O)cc2)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1-[4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]phenyl]ethanone?
The InChIKey is ZVVHEEOKUZGKEE-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H17N3O7/c1-14(26)16-4-6-17(7-5-16)23-13-15-3-9-21(22(11-15)31-2)32-20-10-8-18(24(27)28)12-19(20)25(29)30/h3-13H,1-2H3/b23-13+.
What are the key properties of 1-[4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]phenyl]ethanone?
1-[4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]phenyl]ethanone has a molecular weight of 435.39 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]phenyl]ethanone is sourced from PubChem (CID 5073272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).