(1E,3E)-5-(6,7-dimethoxyquinolin-4-yl)oxy-4-fluoro-2-nitropenta-1,3-dien-1-amine

C16H16FN3O5 — CID 163766229

IUPAC(1E,3E)-5-(6,7-dimethoxyquinolin-4-yl)oxy-4-fluoro-2-nitropenta-1,3-dien-1-amine
SMILESCOc1cc2nccc(OC/C(F)=C\C(=C/N)[N+](=O)[O-])c2cc1OC
InChIInChI=1S/C16H16FN3O5/c1-23-15-6-12-13(7-16(15)24-2)19-4-3-14(12)25-9-10(17)5-11(8-18)20(21)22/h3-8H,9,18H2,1-2H3/b10-5+,11-8+
InChIKeyMCMQAEPZNRNWRY-TVNUJMIRSA-N
MW349.32 g/mol
LogP2.56
Rot. Bonds7

About (1E,3E)-5-(6,7-dimethoxyquinolin-4-yl)oxy-4-fluoro-2-nitropenta-1,3-dien-1-amine

(1E,3E)-5-(6,7-dimethoxyquinolin-4-yl)oxy-4-fluoro-2-nitropenta-1,3-dien-1-amine (PubChem CID 163766229) has the molecular formula C16H16FN3O5 and a molecular weight of 349.32 g/mol. Its IUPAC name is (1E,3E)-5-(6,7-dimethoxyquinolin-4-yl)oxy-4-fluoro-2-nitropenta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1E,3E)-5-(6,7-dimethoxyquinolin-4-yl)oxy-4-fluoro-2-nitropenta-1,3-dien-1-amine
PubChem CID163766229
Molecular FormulaC16H16FN3O5
Molecular Weight349.32 g/mol
Exact Mass349.11
IUPAC Name(1E,3E)-5-(6,7-dimethoxyquinolin-4-yl)oxy-4-fluoro-2-nitropenta-1,3-dien-1-amine
SMILESCOc1cc2nccc(OC/C(F)=C\C(=C/N)[N+](=O)[O-])c2cc1OC
InChIInChI=1S/C16H16FN3O5/c1-23-15-6-12-13(7-16(15)24-2)19-4-3-14(12)25-9-10(17)5-11(8-18)20(21)22/h3-8H,9,18H2,1-2H3/b10-5+,11-8+
InChIKeyMCMQAEPZNRNWRY-TVNUJMIRSA-N
XLogP2.56
TPSA109.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.32
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methane;4,6,7-trimethoxyquinoline
CID 157066291
4-(3-fluoro-4-nitrophenoxy)-6,7-dimethoxyquinoline;hydrochloride
CID 133054183
4-(3-fluoro-4-nitrophenoxy)-6-methoxyquinolin-7-ol
CID 135621708
4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;dihydrochloride
CID 118991674
4-(6,7-dimethoxyquinolin-4-yl)oxybenzoic acid
CID 22132796
2-(6,7-dimethoxyquinolin-4-yl)acetic acid
CID 11436553
4-(3-fluoro-4-nitrophenoxy)-7-methoxy-6-methylquinoline;propane
CID 142137161
ethyl 2-[4-(6,7-dimethoxyquinolin-4-yl)oxy-2-fluorophenyl]-2-oxoacetate
CID 155671429
4-(6,7-dimethoxyquinolin-4-yl)oxyaniline;methanethiol
CID 165143775
4,6-dimethoxy-7-pentan-3-yloxyquinoline
CID 155219752
N-[[5-(6,7-dimethoxyquinolin-4-yl)oxy-2-pyridinyl]methyl]formamide
CID 146574108
2-[4-(6,7-dimethoxyquinolin-4-yl)oxypyrimidin-2-yl]acetic acid
CID 68956641

Frequently Asked Questions

What is the IUPAC name of (1E,3E)-5-(6,7-dimethoxyquinolin-4-yl)oxy-4-fluoro-2-nitropenta-1,3-dien-1-amine?
The IUPAC name of (1E,3E)-5-(6,7-dimethoxyquinolin-4-yl)oxy-4-fluoro-2-nitropenta-1,3-dien-1-amine (CID 163766229) is (1E,3E)-5-(6,7-dimethoxyquinolin-4-yl)oxy-4-fluoro-2-nitropenta-1,3-dien-1-amine.
What is the SMILES notation for (1E,3E)-5-(6,7-dimethoxyquinolin-4-yl)oxy-4-fluoro-2-nitropenta-1,3-dien-1-amine?
The canonical SMILES for (1E,3E)-5-(6,7-dimethoxyquinolin-4-yl)oxy-4-fluoro-2-nitropenta-1,3-dien-1-amine is COc1cc2nccc(OC/C(F)=C\C(=C/N)[N+](=O)[O-])c2cc1OC.
What is the InChIKey of (1E,3E)-5-(6,7-dimethoxyquinolin-4-yl)oxy-4-fluoro-2-nitropenta-1,3-dien-1-amine?
The InChIKey is MCMQAEPZNRNWRY-TVNUJMIRSA-N. The full InChI is InChI=1S/C16H16FN3O5/c1-23-15-6-12-13(7-16(15)24-2)19-4-3-14(12)25-9-10(17)5-11(8-18)20(21)22/h3-8H,9,18H2,1-2H3/b10-5+,11-8+.
What are the key properties of (1E,3E)-5-(6,7-dimethoxyquinolin-4-yl)oxy-4-fluoro-2-nitropenta-1,3-dien-1-amine?
(1E,3E)-5-(6,7-dimethoxyquinolin-4-yl)oxy-4-fluoro-2-nitropenta-1,3-dien-1-amine has a molecular weight of 349.32 g/mol, XLogP of 2.56, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-5-(6,7-dimethoxyquinolin-4-yl)oxy-4-fluoro-2-nitropenta-1,3-dien-1-amine is sourced from PubChem (CID 163766229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).