(2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-2-yl)methylidene]-3-methyl-5-phenyl-1,3-benzoxazole

C26H23N2O2+ — CID 71036058

IUPAC(2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-2-yl)methylidene]-3-methyl-5-phenyl-1,3-benzoxazole
SMILESCOc1ccc2c(ccc(/C=C3\Oc4ccc(-c5ccccc5)cc4N3C)[n+]2C)c1
InChIInChI=1S/C26H23N2O2/c1-27-21(11-9-20-15-22(29-3)12-13-23(20)27)17-26-28(2)24-16-19(10-14-25(24)30-26)18-7-5-4-6-8-18/h4-17H,1-3H3/q+1
InChIKeyYJLWXZLYXLACLR-UHFFFAOYSA-N
MW395.48 g/mol
LogP5.17
Rot. Bonds3

About (2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-2-yl)methylidene]-3-methyl-5-phenyl-1,3-benzoxazole

(2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-2-yl)methylidene]-3-methyl-5-phenyl-1,3-benzoxazole (PubChem CID 71036058) has the molecular formula C26H23N2O2+ and a molecular weight of 395.48 g/mol. Its IUPAC name is (2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-2-yl)methylidene]-3-methyl-5-phenyl-1,3-benzoxazole.

Molecular Properties

Compound Name(2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-2-yl)methylidene]-3-methyl-5-phenyl-1,3-benzoxazole
PubChem CID71036058
Molecular FormulaC26H23N2O2+
Molecular Weight395.48 g/mol
Exact Mass395.18
IUPAC Name(2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-2-yl)methylidene]-3-methyl-5-phenyl-1,3-benzoxazole
SMILESCOc1ccc2c(ccc(/C=C3\Oc4ccc(-c5ccccc5)cc4N3C)[n+]2C)c1
InChIInChI=1S/C26H23N2O2/c1-27-21(11-9-20-15-22(29-3)12-13-23(20)27)17-26-28(2)24-16-19(10-14-25(24)30-26)18-7-5-4-6-8-18/h4-17H,1-3H3/q+1
InChIKeyYJLWXZLYXLACLR-UHFFFAOYSA-N
XLogP5.17
TPSA25.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.48
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-2-yl)methylidene]-3-methyl-5-phenyl-1,3-benzoxazole 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

(2Z)-2-[(6-methoxy-1-sulfoquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazole-3-sulfonic acid
CID 59058651
[6-methoxy-2-[(Z)-[5-phenyl-3-(sulfomethyl)-1,3-benzoxazol-2-ylidene]methyl]quinolin-1-ium-1-yl]methanesulfonate
CID 20764993
3-methyl-2-[(1-methylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzoxazole
CID 71213870
2-methoxy-6-phenylnaphthalene
CID 11253308
2-[2-[(Z)-(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanesulfonate
CID 59974343
(2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-6-phenyl-1,3-benzothiazole
CID 6073677
2-[2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol
CID 54587941
2-methoxynaphthalene;2-phenylnaphthalene
CID 173269029
(2Z)-2-[(5-bromo-3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5-(4-bromophenyl)-3-methyl-1,3-benzoxazole
CID 71066810
2-[5-chloro-2-[(Z)-(3-methyl-5-phenyl-1,3-benzoxazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]ethanesulfonic acid
CID 59974350
butane;[2-[2-[(5-chloro-3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-5-phenyl-1,3-benzoxazol-3-yl]methanesulfonic acid;4-[2-[(Z)-[3-[4-(ethylaminooxysulfonyl)butyl]-5-phenyl-1,3-benzoxazol-2-ylidene]methyl]-6-methoxyquinolin-1-ium-1-yl]butane-1-sulfonic acid
CID 90712705
4-[2-(6-methoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 74830862

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-2-yl)methylidene]-3-methyl-5-phenyl-1,3-benzoxazole?
The IUPAC name of (2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-2-yl)methylidene]-3-methyl-5-phenyl-1,3-benzoxazole (CID 71036058) is (2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-2-yl)methylidene]-3-methyl-5-phenyl-1,3-benzoxazole.
What is the SMILES notation for (2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-2-yl)methylidene]-3-methyl-5-phenyl-1,3-benzoxazole?
The canonical SMILES for (2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-2-yl)methylidene]-3-methyl-5-phenyl-1,3-benzoxazole is COc1ccc2c(ccc(/C=C3\Oc4ccc(-c5ccccc5)cc4N3C)[n+]2C)c1.
What is the InChIKey of (2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-2-yl)methylidene]-3-methyl-5-phenyl-1,3-benzoxazole?
The InChIKey is YJLWXZLYXLACLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N2O2/c1-27-21(11-9-20-15-22(29-3)12-13-23(20)27)17-26-28(2)24-16-19(10-14-25(24)30-26)18-7-5-4-6-8-18/h4-17H,1-3H3/q+1.
What are the key properties of (2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-2-yl)methylidene]-3-methyl-5-phenyl-1,3-benzoxazole?
(2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-2-yl)methylidene]-3-methyl-5-phenyl-1,3-benzoxazole has a molecular weight of 395.48 g/mol, XLogP of 5.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-2-yl)methylidene]-3-methyl-5-phenyl-1,3-benzoxazole is sourced from PubChem (CID 71036058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).