3-[5-[(3E,5Z)-3-ethenylhepta-3,5-dien-1-ynyl]-2-pyridinyl]-4-ethyl-5-(methoxymethyl)-1,3-oxazolidin-2-one

C21H24N2O3 — CID 163795764

IUPAC3-[5-[(3E,5Z)-3-ethenylhepta-3,5-dien-1-ynyl]-2-pyridinyl]-4-ethyl-5-(methoxymethyl)-1,3-oxazolidin-2-one
SMILESC=C/C(C#Cc1ccc(N2C(=O)OC(COC)C2CC)nc1)=C\C=C/C
InChIInChI=1S/C21H24N2O3/c1-5-8-9-16(6-2)10-11-17-12-13-20(22-14-17)23-18(7-3)19(15-25-4)26-21(23)24/h5-6,8-9,12-14,18-19H,2,7,15H2,1,3-4H3/b8-5-,16-9+
InChIKeyNAPZSXSRHNQUMB-UDTWMHFTSA-N
MW352.43 g/mol
LogP3.87
Rot. Bonds6

About 3-[5-[(3E,5Z)-3-ethenylhepta-3,5-dien-1-ynyl]-2-pyridinyl]-4-ethyl-5-(methoxymethyl)-1,3-oxazolidin-2-one

3-[5-[(3E,5Z)-3-ethenylhepta-3,5-dien-1-ynyl]-2-pyridinyl]-4-ethyl-5-(methoxymethyl)-1,3-oxazolidin-2-one (PubChem CID 163795764) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 3-[5-[(3E,5Z)-3-ethenylhepta-3,5-dien-1-ynyl]-2-pyridinyl]-4-ethyl-5-(methoxymethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[5-[(3E,5Z)-3-ethenylhepta-3,5-dien-1-ynyl]-2-pyridinyl]-4-ethyl-5-(methoxymethyl)-1,3-oxazolidin-2-one
PubChem CID163795764
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name3-[5-[(3E,5Z)-3-ethenylhepta-3,5-dien-1-ynyl]-2-pyridinyl]-4-ethyl-5-(methoxymethyl)-1,3-oxazolidin-2-one
SMILESC=C/C(C#Cc1ccc(N2C(=O)OC(COC)C2CC)nc1)=C\C=C/C
InChIInChI=1S/C21H24N2O3/c1-5-8-9-16(6-2)10-11-17-12-13-20(22-14-17)23-18(7-3)19(15-25-4)26-21(23)24/h5-6,8-9,12-14,18-19H,2,7,15H2,1,3-4H3/b8-5-,16-9+
InChIKeyNAPZSXSRHNQUMB-UDTWMHFTSA-N
XLogP3.87
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3E,5Z)-3-ethenylhepta-3,5-dien-1-ynyl]-2-pyridinyl]-4-ethyl-5-(methoxymethyl)-1,3-oxazolidin-2-one?
The IUPAC name of 3-[5-[(3E,5Z)-3-ethenylhepta-3,5-dien-1-ynyl]-2-pyridinyl]-4-ethyl-5-(methoxymethyl)-1,3-oxazolidin-2-one (CID 163795764) is 3-[5-[(3E,5Z)-3-ethenylhepta-3,5-dien-1-ynyl]-2-pyridinyl]-4-ethyl-5-(methoxymethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[5-[(3E,5Z)-3-ethenylhepta-3,5-dien-1-ynyl]-2-pyridinyl]-4-ethyl-5-(methoxymethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[5-[(3E,5Z)-3-ethenylhepta-3,5-dien-1-ynyl]-2-pyridinyl]-4-ethyl-5-(methoxymethyl)-1,3-oxazolidin-2-one is C=C/C(C#Cc1ccc(N2C(=O)OC(COC)C2CC)nc1)=C\C=C/C.
What is the InChIKey of 3-[5-[(3E,5Z)-3-ethenylhepta-3,5-dien-1-ynyl]-2-pyridinyl]-4-ethyl-5-(methoxymethyl)-1,3-oxazolidin-2-one?
The InChIKey is NAPZSXSRHNQUMB-UDTWMHFTSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-5-8-9-16(6-2)10-11-17-12-13-20(22-14-17)23-18(7-3)19(15-25-4)26-21(23)24/h5-6,8-9,12-14,18-19H,2,7,15H2,1,3-4H3/b8-5-,16-9+.
What are the key properties of 3-[5-[(3E,5Z)-3-ethenylhepta-3,5-dien-1-ynyl]-2-pyridinyl]-4-ethyl-5-(methoxymethyl)-1,3-oxazolidin-2-one?
3-[5-[(3E,5Z)-3-ethenylhepta-3,5-dien-1-ynyl]-2-pyridinyl]-4-ethyl-5-(methoxymethyl)-1,3-oxazolidin-2-one has a molecular weight of 352.43 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(3E,5Z)-3-ethenylhepta-3,5-dien-1-ynyl]-2-pyridinyl]-4-ethyl-5-(methoxymethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 163795764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).