4,5-dimethyl-2-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-1,3-oxazole

C16H17NO — CID 71034978

IUPAC4,5-dimethyl-2-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-1,3-oxazole
SMILESC=c1cccc/c1=C/C=C(\C)c1nc(C)c(C)o1
InChIInChI=1S/C16H17NO/c1-11-7-5-6-8-15(11)10-9-12(2)16-17-13(3)14(4)18-16/h5-10H,1H2,2-4H3/b12-9+,15-10-
InChIKeySJOMXQBJOUCAAE-QFPSWVGZSA-N
MW239.32 g/mol
LogP2.59
Rot. Bonds2

About 4,5-dimethyl-2-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-1,3-oxazole

4,5-dimethyl-2-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-1,3-oxazole (PubChem CID 71034978) has the molecular formula C16H17NO and a molecular weight of 239.32 g/mol. Its IUPAC name is 4,5-dimethyl-2-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-1,3-oxazole.

Molecular Properties

Compound Name4,5-dimethyl-2-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-1,3-oxazole
PubChem CID71034978
Molecular FormulaC16H17NO
Molecular Weight239.32 g/mol
Exact Mass239.13
IUPAC Name4,5-dimethyl-2-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-1,3-oxazole
SMILESC=c1cccc/c1=C/C=C(\C)c1nc(C)c(C)o1
InChIInChI=1S/C16H17NO/c1-11-7-5-6-8-15(11)10-9-12(2)16-17-13(3)14(4)18-16/h5-10H,1H2,2-4H3/b12-9+,15-10-
InChIKeySJOMXQBJOUCAAE-QFPSWVGZSA-N
XLogP2.59
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4,5-dimethyl-2-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-1,3-oxazole with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-1,3-oxazole?
The IUPAC name of 4,5-dimethyl-2-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-1,3-oxazole (CID 71034978) is 4,5-dimethyl-2-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-1,3-oxazole.
What is the SMILES notation for 4,5-dimethyl-2-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-1,3-oxazole?
The canonical SMILES for 4,5-dimethyl-2-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-1,3-oxazole is C=c1cccc/c1=C/C=C(\C)c1nc(C)c(C)o1.
What is the InChIKey of 4,5-dimethyl-2-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-1,3-oxazole?
The InChIKey is SJOMXQBJOUCAAE-QFPSWVGZSA-N. The full InChI is InChI=1S/C16H17NO/c1-11-7-5-6-8-15(11)10-9-12(2)16-17-13(3)14(4)18-16/h5-10H,1H2,2-4H3/b12-9+,15-10-.
What are the key properties of 4,5-dimethyl-2-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-1,3-oxazole?
4,5-dimethyl-2-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-1,3-oxazole has a molecular weight of 239.32 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[(E,4Z)-4-(6-methylidenecyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-1,3-oxazole is sourced from PubChem (CID 71034978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).