2-[2-(4-morpholin-4-yl-3-nitrophenyl)ethenyl]quinoline-4-carboxylic acid

C22H19N3O5 — CID 4833785

IUPAC2-[2-(4-morpholin-4-yl-3-nitrophenyl)ethenyl]quinoline-4-carboxylic acid
SMILESO=C(O)c1cc(C=Cc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)nc2ccccc12
InChIInChI=1S/C22H19N3O5/c26-22(27)18-14-16(23-19-4-2-1-3-17(18)19)7-5-15-6-8-20(21(13-15)25(28)29)24-9-11-30-12-10-24/h1-8,13-14H,9-12H2,(H,26,27)
InChIKeyXTQXGOUUEHMOIF-UHFFFAOYSA-N
MW405.41 g/mol
LogP3.85
Rot. Bonds5

About 2-[2-(4-morpholin-4-yl-3-nitrophenyl)ethenyl]quinoline-4-carboxylic acid

2-[2-(4-morpholin-4-yl-3-nitrophenyl)ethenyl]quinoline-4-carboxylic acid (PubChem CID 4833785) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is 2-[2-(4-morpholin-4-yl-3-nitrophenyl)ethenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-morpholin-4-yl-3-nitrophenyl)ethenyl]quinoline-4-carboxylic acid
PubChem CID4833785
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC Name2-[2-(4-morpholin-4-yl-3-nitrophenyl)ethenyl]quinoline-4-carboxylic acid
SMILESO=C(O)c1cc(C=Cc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)nc2ccccc12
InChIInChI=1S/C22H19N3O5/c26-22(27)18-14-16(23-19-4-2-1-3-17(18)19)7-5-15-6-8-20(21(13-15)25(28)29)24-9-11-30-12-10-24/h1-8,13-14H,9-12H2,(H,26,27)
InChIKeyXTQXGOUUEHMOIF-UHFFFAOYSA-N
XLogP3.85
TPSA105.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', '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

2-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]quinoline-4-carboxylic acid
CID 9446901
2-[(E)-2-(3-nitro-4-propan-2-ylphenyl)ethenyl]quinoline-4-carboxylic acid
CID 16959770
4-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2-nitrophenyl]morpholine
CID 6184620
(E)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate
CID 7325851
2-[(E)-2-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]ethenyl]quinoline-4-carboxylic acid
CID 6216959
methyl 3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate
CID 2794875
4-morpholin-4-yl-5-nitrophthalic acid
CID 4615082
5-morpholin-4-yl-8-nitronaphthalene-1-carboxylic acid
CID 54858952
2-hydroxy-N-[(Z)-(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-2,2-diphenylacetamide
CID 126027173
5-morpholin-4-yl-2,4-dinitrobenzoic acid
CID 141481199
2-[(E)-2-chloroethenyl]-4-nitroquinoline
CID 19035003
2-[2-[4-(N-phenylanilino)phenyl]ethenyl]quinoline-4-carboxylic acid
CID 3875764

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-morpholin-4-yl-3-nitrophenyl)ethenyl]quinoline-4-carboxylic acid?
The IUPAC name of 2-[2-(4-morpholin-4-yl-3-nitrophenyl)ethenyl]quinoline-4-carboxylic acid (CID 4833785) is 2-[2-(4-morpholin-4-yl-3-nitrophenyl)ethenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[2-(4-morpholin-4-yl-3-nitrophenyl)ethenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 2-[2-(4-morpholin-4-yl-3-nitrophenyl)ethenyl]quinoline-4-carboxylic acid is O=C(O)c1cc(C=Cc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)nc2ccccc12.
What is the InChIKey of 2-[2-(4-morpholin-4-yl-3-nitrophenyl)ethenyl]quinoline-4-carboxylic acid?
The InChIKey is XTQXGOUUEHMOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5/c26-22(27)18-14-16(23-19-4-2-1-3-17(18)19)7-5-15-6-8-20(21(13-15)25(28)29)24-9-11-30-12-10-24/h1-8,13-14H,9-12H2,(H,26,27).
What are the key properties of 2-[2-(4-morpholin-4-yl-3-nitrophenyl)ethenyl]quinoline-4-carboxylic acid?
2-[2-(4-morpholin-4-yl-3-nitrophenyl)ethenyl]quinoline-4-carboxylic acid has a molecular weight of 405.41 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-morpholin-4-yl-3-nitrophenyl)ethenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 4833785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).