[2,6-dimethoxy-4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl] benzoate

C27H24NO4+ — CID 54248660

IUPAC[2,6-dimethoxy-4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl] benzoate
SMILESCOc1cc(C=Cc2cc[n+](C)c3ccccc23)cc(OC)c1OC(=O)c1ccccc1
InChIInChI=1S/C27H24NO4/c1-28-16-15-20(22-11-7-8-12-23(22)28)14-13-19-17-24(30-2)26(25(18-19)31-3)32-27(29)21-9-5-4-6-10-21/h4-18H,1-3H3/q+1
InChIKeyQVDJELIYUQIHKR-UHFFFAOYSA-N
MW426.49 g/mol
LogP5.07
Rot. Bonds6

About [2,6-dimethoxy-4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl] benzoate

[2,6-dimethoxy-4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl] benzoate (PubChem CID 54248660) has the molecular formula C27H24NO4+ and a molecular weight of 426.49 g/mol. Its IUPAC name is [2,6-dimethoxy-4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl] benzoate.

Molecular Properties

Compound Name[2,6-dimethoxy-4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl] benzoate
PubChem CID54248660
Molecular FormulaC27H24NO4+
Molecular Weight426.49 g/mol
Exact Mass426.17
IUPAC Name[2,6-dimethoxy-4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl] benzoate
SMILESCOc1cc(C=Cc2cc[n+](C)c3ccccc23)cc(OC)c1OC(=O)c1ccccc1
InChIInChI=1S/C27H24NO4/c1-28-16-15-20(22-11-7-8-12-23(22)28)14-13-19-17-24(30-2)26(25(18-19)31-3)32-27(29)21-9-5-4-6-10-21/h4-18H,1-3H3/q+1
InChIKeyQVDJELIYUQIHKR-UHFFFAOYSA-N
XLogP5.07
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.49
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [2,6-dimethoxy-4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl] benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]quinolin-1-ium
CID 53315592
4-[(E)-2-(3,4-dimethylphenyl)ethenyl]-1-methylquinolin-1-ium
CID 22670767
4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]benzene-1,2-diol iodide
CID 54610208
3,4-dibenzoyloxy-5-methoxybenzoic acid
CID 90121898
2-aminopropanoic acid;4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline
CID 174647077
1,4-bis[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]naphthalene
CID 59742495
1-methyl-4-(2-pyridin-4-ylethenyl)quinolin-1-ium
CID 3810456
butanoic acid;4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]aniline
CID 174658800
(4-formyl-2,6-dimethoxyphenyl) 4-methoxybenzoate
CID 820017
(4-formyl-2,6-dimethoxyphenyl) 4-chlorobenzoate
CID 820015
trimethyl-[4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl]azanium
CID 53315270
(2,6-dimethoxyphenyl) 4-phenoxybenzoate
CID 7934769

Frequently Asked Questions

What is the IUPAC name of [2,6-dimethoxy-4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl] benzoate?
The IUPAC name of [2,6-dimethoxy-4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl] benzoate (CID 54248660) is [2,6-dimethoxy-4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl] benzoate.
What is the SMILES notation for [2,6-dimethoxy-4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl] benzoate?
The canonical SMILES for [2,6-dimethoxy-4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl] benzoate is COc1cc(C=Cc2cc[n+](C)c3ccccc23)cc(OC)c1OC(=O)c1ccccc1.
What is the InChIKey of [2,6-dimethoxy-4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl] benzoate?
The InChIKey is QVDJELIYUQIHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24NO4/c1-28-16-15-20(22-11-7-8-12-23(22)28)14-13-19-17-24(30-2)26(25(18-19)31-3)32-27(29)21-9-5-4-6-10-21/h4-18H,1-3H3/q+1.
What are the key properties of [2,6-dimethoxy-4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl] benzoate?
[2,6-dimethoxy-4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl] benzoate has a molecular weight of 426.49 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethoxy-4-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]phenyl] benzoate is sourced from PubChem (CID 54248660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).