(1Z,3Z)-1,3-bis(3-methyl-1,3-benzoxazol-2-ylidene)propan-2-one

C19H16N2O3 — CID 58705031

IUPAC(1Z,3Z)-1,3-bis(3-methyl-1,3-benzoxazol-2-ylidene)propan-2-one
SMILESCN1/C(=C/C(=O)/C=C2\Oc3ccccc3N2C)Oc2ccccc21
InChIInChI=1S/C19H16N2O3/c1-20-14-7-3-5-9-16(14)23-18(20)11-13(22)12-19-21(2)15-8-4-6-10-17(15)24-19/h3-12H,1-2H3/b18-11-,19-12-
InChIKeyGHJFRBNSKBBNTI-ZAORYEFMSA-N
MW320.35 g/mol
LogP3.30
Rot. Bonds2

About (1Z,3Z)-1,3-bis(3-methyl-1,3-benzoxazol-2-ylidene)propan-2-one

(1Z,3Z)-1,3-bis(3-methyl-1,3-benzoxazol-2-ylidene)propan-2-one (PubChem CID 58705031) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is (1Z,3Z)-1,3-bis(3-methyl-1,3-benzoxazol-2-ylidene)propan-2-one.

Molecular Properties

Compound Name(1Z,3Z)-1,3-bis(3-methyl-1,3-benzoxazol-2-ylidene)propan-2-one
PubChem CID58705031
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Name(1Z,3Z)-1,3-bis(3-methyl-1,3-benzoxazol-2-ylidene)propan-2-one
SMILESCN1/C(=C/C(=O)/C=C2\Oc3ccccc3N2C)Oc2ccccc21
InChIInChI=1S/C19H16N2O3/c1-20-14-7-3-5-9-16(14)23-18(20)11-13(22)12-19-21(2)15-8-4-6-10-17(15)24-19/h3-12H,1-2H3/b18-11-,19-12-
InChIKeyGHJFRBNSKBBNTI-ZAORYEFMSA-N
XLogP3.30
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2E)-2-ethylidene-3-methyl-1,3-benzoxazole
CID 143296132
3-methyl-2-[2-(2-methylphenyl)but-2-enylidene]-1,3-benzoxazole
CID 91107534
3-(3-methyl-1,3-benzoxazol-2-ylidene)-2-(4-phenylphenyl)prop-1-en-1-one
CID 151442150
2-benzoyl-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enenitrile
CID 72607052
(E,4Z)-2-benzoyl-4-(3-methyl-1,3-benzoxazol-2-ylidene)but-2-enenitrile;ethane
CID 91469884
2-[2,4-bis[(E)-(3-methyl-1,3-benzoxazol-2-ylidene)methyl]-3-oxocyclobutylidene]propanedinitrile
CID 139242457
(2Z)-3-methyl-2-[(2Z)-2-[(3-methyl-1,3-benzoxazol-3-ium-2-yl)methylidene]butylidene]-1,3-benzoxazole iodide
CID 158733359
2-(3-methyl-1,3-benzoxazol-2-ylidene)-N-phenylethanimine;hydroiodide
CID 154735089
1,3-bis(3-methyl-1,3-benzothiazol-2-ylidene)propan-2-one
CID 5197132
2-(5-fluoro-3-methyl-1,3-benzoxazol-2-ylidene)-1-naphthalen-2-ylethanone
CID 141149437
1-O-methyl 3-O-[2-(2-methylprop-2-enoyloxy)ethyl] (2E)-2-[(2Z)-2-(3-methyl-1,3-benzoxazol-2-ylidene)ethylidene]propanedioate
CID 164760904
tetrakis(3-methyl-2-(3-pyridin-1-ium-4-ylprop-2-enylidene)-1,3-benzoxazole);tetraiodide
CID 158723072

Frequently Asked Questions

What is the IUPAC name of (1Z,3Z)-1,3-bis(3-methyl-1,3-benzoxazol-2-ylidene)propan-2-one?
The IUPAC name of (1Z,3Z)-1,3-bis(3-methyl-1,3-benzoxazol-2-ylidene)propan-2-one (CID 58705031) is (1Z,3Z)-1,3-bis(3-methyl-1,3-benzoxazol-2-ylidene)propan-2-one.
What is the SMILES notation for (1Z,3Z)-1,3-bis(3-methyl-1,3-benzoxazol-2-ylidene)propan-2-one?
The canonical SMILES for (1Z,3Z)-1,3-bis(3-methyl-1,3-benzoxazol-2-ylidene)propan-2-one is CN1/C(=C/C(=O)/C=C2\Oc3ccccc3N2C)Oc2ccccc21.
What is the InChIKey of (1Z,3Z)-1,3-bis(3-methyl-1,3-benzoxazol-2-ylidene)propan-2-one?
The InChIKey is GHJFRBNSKBBNTI-ZAORYEFMSA-N. The full InChI is InChI=1S/C19H16N2O3/c1-20-14-7-3-5-9-16(14)23-18(20)11-13(22)12-19-21(2)15-8-4-6-10-17(15)24-19/h3-12H,1-2H3/b18-11-,19-12-.
What are the key properties of (1Z,3Z)-1,3-bis(3-methyl-1,3-benzoxazol-2-ylidene)propan-2-one?
(1Z,3Z)-1,3-bis(3-methyl-1,3-benzoxazol-2-ylidene)propan-2-one has a molecular weight of 320.35 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z,3Z)-1,3-bis(3-methyl-1,3-benzoxazol-2-ylidene)propan-2-one is sourced from PubChem (CID 58705031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).