ethane;5-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-3-[(4-methylphenyl)methyl]-1,3-oxazolidin-2-one

C21H31NO2 — CID 143501465

IUPACethane;5-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-3-[(4-methylphenyl)methyl]-1,3-oxazolidin-2-one
SMILESC/C=C\C=C(/CC)CC1CN(Cc2ccc(C)cc2)C(=O)O1.CC
InChIInChI=1S/C19H25NO2.C2H6/c1-4-6-7-16(5-2)12-18-14-20(19(21)22-18)13-17-10-8-15(3)9-11-17;1-2/h4,6-11,18H,5,12-14H2,1-3H3;1-2H3/b6-4-,16-7+;
InChIKeyAYDMXAOTNOKDLL-NQZIZBRXSA-N
MW329.48 g/mol
LogP5.64
Rot. Bonds6

About ethane;5-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-3-[(4-methylphenyl)methyl]-1,3-oxazolidin-2-one

ethane;5-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-3-[(4-methylphenyl)methyl]-1,3-oxazolidin-2-one (PubChem CID 143501465) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is ethane;5-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-3-[(4-methylphenyl)methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Nameethane;5-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-3-[(4-methylphenyl)methyl]-1,3-oxazolidin-2-one
PubChem CID143501465
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Nameethane;5-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-3-[(4-methylphenyl)methyl]-1,3-oxazolidin-2-one
SMILESC/C=C\C=C(/CC)CC1CN(Cc2ccc(C)cc2)C(=O)O1.CC
InChIInChI=1S/C19H25NO2.C2H6/c1-4-6-7-16(5-2)12-18-14-20(19(21)22-18)13-17-10-8-15(3)9-11-17;1-2/h4,6-11,18H,5,12-14H2,1-3H3;1-2H3/b6-4-,16-7+;
InChIKeyAYDMXAOTNOKDLL-NQZIZBRXSA-N
XLogP5.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.48
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethane;5-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-3-[(4-methylphenyl)methyl]-1,3-oxazolidin-2-one 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 ethane;5-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-3-[(4-methylphenyl)methyl]-1,3-oxazolidin-2-one?
The IUPAC name of ethane;5-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-3-[(4-methylphenyl)methyl]-1,3-oxazolidin-2-one (CID 143501465) is ethane;5-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-3-[(4-methylphenyl)methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for ethane;5-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-3-[(4-methylphenyl)methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for ethane;5-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-3-[(4-methylphenyl)methyl]-1,3-oxazolidin-2-one is C/C=C\C=C(/CC)CC1CN(Cc2ccc(C)cc2)C(=O)O1.CC.
What is the InChIKey of ethane;5-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-3-[(4-methylphenyl)methyl]-1,3-oxazolidin-2-one?
The InChIKey is AYDMXAOTNOKDLL-NQZIZBRXSA-N. The full InChI is InChI=1S/C19H25NO2.C2H6/c1-4-6-7-16(5-2)12-18-14-20(19(21)22-18)13-17-10-8-15(3)9-11-17;1-2/h4,6-11,18H,5,12-14H2,1-3H3;1-2H3/b6-4-,16-7+;.
What are the key properties of ethane;5-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-3-[(4-methylphenyl)methyl]-1,3-oxazolidin-2-one?
ethane;5-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-3-[(4-methylphenyl)methyl]-1,3-oxazolidin-2-one has a molecular weight of 329.48 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-[(2E,4Z)-2-ethylhexa-2,4-dienyl]-3-[(4-methylphenyl)methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 143501465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).