3-(4-hydroxy-3,5-dimethoxyphenyl)-N-(6-nitro-4-phenylquinolin-3-yl)prop-2-enamide

C26H21N3O6 — CID 54482489

IUPAC3-(4-hydroxy-3,5-dimethoxyphenyl)-N-(6-nitro-4-phenylquinolin-3-yl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2cnc3ccc([N+](=O)[O-])cc3c2-c2ccccc2)cc(OC)c1O
InChIInChI=1S/C26H21N3O6/c1-34-22-12-16(13-23(35-2)26(22)31)8-11-24(30)28-21-15-27-20-10-9-18(29(32)33)14-19(20)25(21)17-6-4-3-5-7-17/h3-15,31H,1-2H3,(H,28,30)
InChIKeyXPZXIMFDXJRBOC-UHFFFAOYSA-N
MW471.47 g/mol
LogP5.18
Rot. Bonds7

About 3-(4-hydroxy-3,5-dimethoxyphenyl)-N-(6-nitro-4-phenylquinolin-3-yl)prop-2-enamide

3-(4-hydroxy-3,5-dimethoxyphenyl)-N-(6-nitro-4-phenylquinolin-3-yl)prop-2-enamide (PubChem CID 54482489) has the molecular formula C26H21N3O6 and a molecular weight of 471.47 g/mol. Its IUPAC name is 3-(4-hydroxy-3,5-dimethoxyphenyl)-N-(6-nitro-4-phenylquinolin-3-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-hydroxy-3,5-dimethoxyphenyl)-N-(6-nitro-4-phenylquinolin-3-yl)prop-2-enamide
PubChem CID54482489
Molecular FormulaC26H21N3O6
Molecular Weight471.47 g/mol
Exact Mass471.14
IUPAC Name3-(4-hydroxy-3,5-dimethoxyphenyl)-N-(6-nitro-4-phenylquinolin-3-yl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2cnc3ccc([N+](=O)[O-])cc3c2-c2ccccc2)cc(OC)c1O
InChIInChI=1S/C26H21N3O6/c1-34-22-12-16(13-23(35-2)26(22)31)8-11-24(30)28-21-15-27-20-10-9-18(29(32)33)14-19(20)25(21)17-6-4-3-5-7-17/h3-15,31H,1-2H3,(H,28,30)
InChIKeyXPZXIMFDXJRBOC-UHFFFAOYSA-N
XLogP5.18
TPSA123.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.47
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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-(2-methoxy-4-nitrophenyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 2793351
N-(2-methoxy-5-nitrophenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 1191358
(E)-N-[4-(2-chlorophenyl)-6,8-dimethylquinolin-3-yl]-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 22403889
(E)-3-(2-bromophenyl)-N-(2-methoxy-5-nitrophenyl)prop-2-enamide
CID 46809317
3-(2-chlorophenyl)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 2905603
(E)-3-(2-methoxyphenyl)-N-(2-methyl-4-nitrophenyl)prop-2-enamide
CID 6272482
(E)-3-(3,4-dimethoxy-5-nitrophenyl)-N-[2-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359904
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-nitrophenyl)prop-2-enamide
CID 51057586
3-iodo-6-nitro-4-phenylquinoline
CID 101498418
(E)-N-(2-phenylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7929957
(E)-N-[3-hydroxy-2-methoxy-6-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 135359987
(E)-N-[2-hydroxy-3-methoxy-5-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-(4-methoxy-3-nitrophenyl)prop-2-enamide
CID 135360114

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxy-3,5-dimethoxyphenyl)-N-(6-nitro-4-phenylquinolin-3-yl)prop-2-enamide?
The IUPAC name of 3-(4-hydroxy-3,5-dimethoxyphenyl)-N-(6-nitro-4-phenylquinolin-3-yl)prop-2-enamide (CID 54482489) is 3-(4-hydroxy-3,5-dimethoxyphenyl)-N-(6-nitro-4-phenylquinolin-3-yl)prop-2-enamide.
What is the SMILES notation for 3-(4-hydroxy-3,5-dimethoxyphenyl)-N-(6-nitro-4-phenylquinolin-3-yl)prop-2-enamide?
The canonical SMILES for 3-(4-hydroxy-3,5-dimethoxyphenyl)-N-(6-nitro-4-phenylquinolin-3-yl)prop-2-enamide is COc1cc(C=CC(=O)Nc2cnc3ccc([N+](=O)[O-])cc3c2-c2ccccc2)cc(OC)c1O.
What is the InChIKey of 3-(4-hydroxy-3,5-dimethoxyphenyl)-N-(6-nitro-4-phenylquinolin-3-yl)prop-2-enamide?
The InChIKey is XPZXIMFDXJRBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O6/c1-34-22-12-16(13-23(35-2)26(22)31)8-11-24(30)28-21-15-27-20-10-9-18(29(32)33)14-19(20)25(21)17-6-4-3-5-7-17/h3-15,31H,1-2H3,(H,28,30).
What are the key properties of 3-(4-hydroxy-3,5-dimethoxyphenyl)-N-(6-nitro-4-phenylquinolin-3-yl)prop-2-enamide?
3-(4-hydroxy-3,5-dimethoxyphenyl)-N-(6-nitro-4-phenylquinolin-3-yl)prop-2-enamide has a molecular weight of 471.47 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxy-3,5-dimethoxyphenyl)-N-(6-nitro-4-phenylquinolin-3-yl)prop-2-enamide is sourced from PubChem (CID 54482489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).