(E)-1-[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]-N-(4-nitropyrazol-1-yl)methanimine

C21H17N5O4 — CID 19580866

IUPAC(E)-1-[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]-N-(4-nitropyrazol-1-yl)methanimine
SMILESCOc1ccc(/C=N/n2cc([N+](=O)[O-])cn2)cc1COc1cccc2cccnc12
InChIInChI=1S/C21H17N5O4/c1-29-19-8-7-15(11-23-25-13-18(12-24-25)26(27)28)10-17(19)14-30-20-6-2-4-16-5-3-9-22-21(16)20/h2-13H,14H2,1H3/b23-11+
InChIKeyHOGJPPMTCRWKSQ-FOKLQQMPSA-N
MW403.40 g/mol
LogP3.81
Rot. Bonds7

About (E)-1-[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]-N-(4-nitropyrazol-1-yl)methanimine

(E)-1-[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]-N-(4-nitropyrazol-1-yl)methanimine (PubChem CID 19580866) has the molecular formula C21H17N5O4 and a molecular weight of 403.40 g/mol. Its IUPAC name is (E)-1-[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]-N-(4-nitropyrazol-1-yl)methanimine.

Molecular Properties

Compound Name(E)-1-[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]-N-(4-nitropyrazol-1-yl)methanimine
PubChem CID19580866
Molecular FormulaC21H17N5O4
Molecular Weight403.40 g/mol
Exact Mass403.13
IUPAC Name(E)-1-[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]-N-(4-nitropyrazol-1-yl)methanimine
SMILESCOc1ccc(/C=N/n2cc([N+](=O)[O-])cn2)cc1COc1cccc2cccnc12
InChIInChI=1S/C21H17N5O4/c1-29-19-8-7-15(11-23-25-13-18(12-24-25)26(27)28)10-17(19)14-30-20-6-2-4-16-5-3-9-22-21(16)20/h2-13H,14H2,1H3/b23-11+
InChIKeyHOGJPPMTCRWKSQ-FOKLQQMPSA-N
XLogP3.81
TPSA104.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 53.81
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

4-fluoro-N-[(Z)-[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]methylideneamino]benzenesulfonamide
CID 5431510
(E)-1-(4-methoxyphenyl)-3-[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]prop-2-en-1-one
CID 19558622
N-[[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]methylideneamino]-4-phenylbenzamide
CID 5128640
N-[[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-2-(4-nitropyrazol-1-yl)acetamide
CID 4087721
(E)-1-(2,5-dimethylthiophen-3-yl)-3-[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]prop-2-en-1-one
CID 19556839
(Z)-1-[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]-N-morpholin-4-ylmethanimine
CID 5416051
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-quinolin-8-yloxyacetamide
CID 6898634
4-[(Z)-[3-[(2-chloro-4-nitrophenoxy)methyl]-4-methoxyphenyl]methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6221458
N-[(E)-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]methylideneamino]pyridine-3-carboxamide
CID 6867570
8-[(4-fluoro-2-methoxy-5-nitrophenoxy)methyl]quinoline
CID 166065865
[[4-methoxy-3-[(4-nitropyrazol-1-yl)methyl]phenyl]methylideneamino]urea
CID 168532467
(Z)-N-[3-(difluoromethyl)-5-methylsulfanyl-1,2,4-triazol-4-yl]-1-[4-methoxy-3-[(2-nitrophenoxy)methyl]phenyl]methanimine
CID 6313158

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]-N-(4-nitropyrazol-1-yl)methanimine?
The IUPAC name of (E)-1-[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]-N-(4-nitropyrazol-1-yl)methanimine (CID 19580866) is (E)-1-[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]-N-(4-nitropyrazol-1-yl)methanimine.
What is the SMILES notation for (E)-1-[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]-N-(4-nitropyrazol-1-yl)methanimine?
The canonical SMILES for (E)-1-[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]-N-(4-nitropyrazol-1-yl)methanimine is COc1ccc(/C=N/n2cc([N+](=O)[O-])cn2)cc1COc1cccc2cccnc12.
What is the InChIKey of (E)-1-[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]-N-(4-nitropyrazol-1-yl)methanimine?
The InChIKey is HOGJPPMTCRWKSQ-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H17N5O4/c1-29-19-8-7-15(11-23-25-13-18(12-24-25)26(27)28)10-17(19)14-30-20-6-2-4-16-5-3-9-22-21(16)20/h2-13H,14H2,1H3/b23-11+.
What are the key properties of (E)-1-[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]-N-(4-nitropyrazol-1-yl)methanimine?
(E)-1-[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]-N-(4-nitropyrazol-1-yl)methanimine has a molecular weight of 403.40 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-methoxy-3-(quinolin-8-yloxymethyl)phenyl]-N-(4-nitropyrazol-1-yl)methanimine is sourced from PubChem (CID 19580866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).