2-[(2-chloro-1-phenylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzoxazole

C24H19ClN2O — CID 54077449

IUPAC2-[(2-chloro-1-phenylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzoxazole
SMILESCN1c2ccccc2OC1C=C1C=C(Cl)N(c2ccccc2)c2ccccc21
InChIInChI=1S/C24H19ClN2O/c1-26-21-13-7-8-14-22(21)28-24(26)16-17-15-23(25)27(18-9-3-2-4-10-18)20-12-6-5-11-19(17)20/h2-16,24H,1H3
InChIKeyMKRXWYCAKNZHOI-UHFFFAOYSA-N
MW386.88 g/mol
LogP6.16
Rot. Bonds2

About 2-[(2-chloro-1-phenylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzoxazole

2-[(2-chloro-1-phenylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzoxazole (PubChem CID 54077449) has the molecular formula C24H19ClN2O and a molecular weight of 386.88 g/mol. Its IUPAC name is 2-[(2-chloro-1-phenylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzoxazole.

Molecular Properties

Compound Name2-[(2-chloro-1-phenylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzoxazole
PubChem CID54077449
Molecular FormulaC24H19ClN2O
Molecular Weight386.88 g/mol
Exact Mass386.12
IUPAC Name2-[(2-chloro-1-phenylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzoxazole
SMILESCN1c2ccccc2OC1C=C1C=C(Cl)N(c2ccccc2)c2ccccc21
InChIInChI=1S/C24H19ClN2O/c1-26-21-13-7-8-14-22(21)28-24(26)16-17-15-23(25)27(18-9-3-2-4-10-18)20-12-6-5-11-19(17)20/h2-16,24H,1H3
InChIKeyMKRXWYCAKNZHOI-UHFFFAOYSA-N
XLogP6.16
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.88
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-1-phenylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzoxazole?
The IUPAC name of 2-[(2-chloro-1-phenylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzoxazole (CID 54077449) is 2-[(2-chloro-1-phenylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzoxazole.
What is the SMILES notation for 2-[(2-chloro-1-phenylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzoxazole?
The canonical SMILES for 2-[(2-chloro-1-phenylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzoxazole is CN1c2ccccc2OC1C=C1C=C(Cl)N(c2ccccc2)c2ccccc21.
What is the InChIKey of 2-[(2-chloro-1-phenylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzoxazole?
The InChIKey is MKRXWYCAKNZHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O/c1-26-21-13-7-8-14-22(21)28-24(26)16-17-15-23(25)27(18-9-3-2-4-10-18)20-12-6-5-11-19(17)20/h2-16,24H,1H3.
What are the key properties of 2-[(2-chloro-1-phenylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzoxazole?
2-[(2-chloro-1-phenylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzoxazole has a molecular weight of 386.88 g/mol, XLogP of 6.16, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-1-phenylquinolin-4-ylidene)methyl]-3-methyl-2H-1,3-benzoxazole is sourced from PubChem (CID 54077449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).