5-chloro-3-methyl-2-[2-[(3-methyl-5-phenyl-2H-1,3-benzoxazol-2-yl)methylidene]butylidene]-1,3-benzoxazole

C27H25ClN2O2 — CID 143013966

IUPAC5-chloro-3-methyl-2-[2-[(3-methyl-5-phenyl-2H-1,3-benzoxazol-2-yl)methylidene]butylidene]-1,3-benzoxazole
SMILESCCC(=CC1Oc2ccc(-c3ccccc3)cc2N1C)C=C1Oc2ccc(Cl)cc2N1C
InChIInChI=1S/C27H25ClN2O2/c1-4-18(15-27-30(3)23-17-21(28)11-13-25(23)32-27)14-26-29(2)22-16-20(10-12-24(22)31-26)19-8-6-5-7-9-19/h5-17,26H,4H2,1-3H3
InChIKeyDYVNQMOEUVAEGJ-UHFFFAOYSA-N
MW444.96 g/mol
LogP6.87
Rot. Bonds4

About 5-chloro-3-methyl-2-[2-[(3-methyl-5-phenyl-2H-1,3-benzoxazol-2-yl)methylidene]butylidene]-1,3-benzoxazole

5-chloro-3-methyl-2-[2-[(3-methyl-5-phenyl-2H-1,3-benzoxazol-2-yl)methylidene]butylidene]-1,3-benzoxazole (PubChem CID 143013966) has the molecular formula C27H25ClN2O2 and a molecular weight of 444.96 g/mol. Its IUPAC name is 5-chloro-3-methyl-2-[2-[(3-methyl-5-phenyl-2H-1,3-benzoxazol-2-yl)methylidene]butylidene]-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-3-methyl-2-[2-[(3-methyl-5-phenyl-2H-1,3-benzoxazol-2-yl)methylidene]butylidene]-1,3-benzoxazole
PubChem CID143013966
Molecular FormulaC27H25ClN2O2
Molecular Weight444.96 g/mol
Exact Mass444.16
IUPAC Name5-chloro-3-methyl-2-[2-[(3-methyl-5-phenyl-2H-1,3-benzoxazol-2-yl)methylidene]butylidene]-1,3-benzoxazole
SMILESCCC(=CC1Oc2ccc(-c3ccccc3)cc2N1C)C=C1Oc2ccc(Cl)cc2N1C
InChIInChI=1S/C27H25ClN2O2/c1-4-18(15-27-30(3)23-17-21(28)11-13-25(23)32-27)14-26-29(2)22-16-20(10-12-24(22)31-26)19-8-6-5-7-9-19/h5-17,26H,4H2,1-3H3
InChIKeyDYVNQMOEUVAEGJ-UHFFFAOYSA-N
XLogP6.87
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.96
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-2-[2-[(3-methyl-5-phenyl-2H-1,3-benzoxazol-2-yl)methylidene]butylidene]-1,3-benzoxazole?
The IUPAC name of 5-chloro-3-methyl-2-[2-[(3-methyl-5-phenyl-2H-1,3-benzoxazol-2-yl)methylidene]butylidene]-1,3-benzoxazole (CID 143013966) is 5-chloro-3-methyl-2-[2-[(3-methyl-5-phenyl-2H-1,3-benzoxazol-2-yl)methylidene]butylidene]-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-3-methyl-2-[2-[(3-methyl-5-phenyl-2H-1,3-benzoxazol-2-yl)methylidene]butylidene]-1,3-benzoxazole?
The canonical SMILES for 5-chloro-3-methyl-2-[2-[(3-methyl-5-phenyl-2H-1,3-benzoxazol-2-yl)methylidene]butylidene]-1,3-benzoxazole is CCC(=CC1Oc2ccc(-c3ccccc3)cc2N1C)C=C1Oc2ccc(Cl)cc2N1C.
What is the InChIKey of 5-chloro-3-methyl-2-[2-[(3-methyl-5-phenyl-2H-1,3-benzoxazol-2-yl)methylidene]butylidene]-1,3-benzoxazole?
The InChIKey is DYVNQMOEUVAEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O2/c1-4-18(15-27-30(3)23-17-21(28)11-13-25(23)32-27)14-26-29(2)22-16-20(10-12-24(22)31-26)19-8-6-5-7-9-19/h5-17,26H,4H2,1-3H3.
What are the key properties of 5-chloro-3-methyl-2-[2-[(3-methyl-5-phenyl-2H-1,3-benzoxazol-2-yl)methylidene]butylidene]-1,3-benzoxazole?
5-chloro-3-methyl-2-[2-[(3-methyl-5-phenyl-2H-1,3-benzoxazol-2-yl)methylidene]butylidene]-1,3-benzoxazole has a molecular weight of 444.96 g/mol, XLogP of 6.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-2-[2-[(3-methyl-5-phenyl-2H-1,3-benzoxazol-2-yl)methylidene]butylidene]-1,3-benzoxazole is sourced from PubChem (CID 143013966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).