3-[(4-chlorophenyl)methyl]-5-[(2E)-hepta-2,6-dien-3-yl]-1,3-oxazolidin-2-one

C17H20ClNO2 — CID 143501514

IUPAC3-[(4-chlorophenyl)methyl]-5-[(2E)-hepta-2,6-dien-3-yl]-1,3-oxazolidin-2-one
SMILESC=CCC/C(=C\C)C1CN(Cc2ccc(Cl)cc2)C(=O)O1
InChIInChI=1S/C17H20ClNO2/c1-3-5-6-14(4-2)16-12-19(17(20)21-16)11-13-7-9-15(18)10-8-13/h3-4,7-10,16H,1,5-6,11-12H2,2H3/b14-4+
InChIKeyDBFZNFLFIHBOSG-LNKIKWGQSA-N
MW305.81 g/mol
LogP4.57
Rot. Bonds6

About 3-[(4-chlorophenyl)methyl]-5-[(2E)-hepta-2,6-dien-3-yl]-1,3-oxazolidin-2-one

3-[(4-chlorophenyl)methyl]-5-[(2E)-hepta-2,6-dien-3-yl]-1,3-oxazolidin-2-one (PubChem CID 143501514) has the molecular formula C17H20ClNO2 and a molecular weight of 305.81 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-5-[(2E)-hepta-2,6-dien-3-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-5-[(2E)-hepta-2,6-dien-3-yl]-1,3-oxazolidin-2-one
PubChem CID143501514
Molecular FormulaC17H20ClNO2
Molecular Weight305.81 g/mol
Exact Mass305.12
IUPAC Name3-[(4-chlorophenyl)methyl]-5-[(2E)-hepta-2,6-dien-3-yl]-1,3-oxazolidin-2-one
SMILESC=CCC/C(=C\C)C1CN(Cc2ccc(Cl)cc2)C(=O)O1
InChIInChI=1S/C17H20ClNO2/c1-3-5-6-14(4-2)16-12-19(17(20)21-16)11-13-7-9-15(18)10-8-13/h3-4,7-10,16H,1,5-6,11-12H2,2H3/b14-4+
InChIKeyDBFZNFLFIHBOSG-LNKIKWGQSA-N
XLogP4.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-chlorophenyl)methyl]-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexan-2-one
CID 115009672
but-1-ene;5-[(E)-but-2-en-2-yl]-3-[[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methyl]-1,3-oxazolidin-2-one;chloromethane;ethane
CID 143501454
3-benzyl-5-[1-(4-methoxyphenyl)ethenyl]-1,3-oxazolidin-2-one
CID 102222629
5-(4-chlorophenyl)-3-[[4-[4-(morpholin-4-ylmethyl)phenyl]phenyl]methyl]-1,3-oxazolidin-2-one
CID 69003781
3-benzyl-5-[1-(3-methylphenyl)ethenyl]-1,3-oxazolidin-2-one
CID 102222628
3-benzyl-5-(5-methyl-3-phenylhexa-1,3,4-trien-2-yl)-1,3-oxazolidin-2-one
CID 102591007
5-[(E)-but-2-en-2-yl]-3-[[4-[4-(pyridin-2-ylmethyl)piperazin-1-yl]phenyl]methyl]-1,3-oxazolidin-2-one
CID 143501455
(5R)-3-benzyl-5-[(1R)-1-hydroxybutyl]-1,3-oxazolidin-2-one
CID 50901183
5-(3-aminopropyl)-3-[(4-methylphenyl)methyl]-1,3-oxazolidin-2-one
CID 115060074
(3aS,6aS)-2-[(4-chlorophenyl)methyl]-6-oxo-5-prop-2-enyl-1,3,4,6a-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 70725879
1-[(4-chlorophenyl)methyl]imidazolidin-2-one
CID 5076481
3-benzyl-5-ethyl-1,3-oxazolidin-2-one
CID 58532625

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methyl]-5-[(2E)-hepta-2,6-dien-3-yl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-5-[(2E)-hepta-2,6-dien-3-yl]-1,3-oxazolidin-2-one (CID 143501514) is 3-[(4-chlorophenyl)methyl]-5-[(2E)-hepta-2,6-dien-3-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-5-[(2E)-hepta-2,6-dien-3-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-5-[(2E)-hepta-2,6-dien-3-yl]-1,3-oxazolidin-2-one is C=CCC/C(=C\C)C1CN(Cc2ccc(Cl)cc2)C(=O)O1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-5-[(2E)-hepta-2,6-dien-3-yl]-1,3-oxazolidin-2-one?
The InChIKey is DBFZNFLFIHBOSG-LNKIKWGQSA-N. The full InChI is InChI=1S/C17H20ClNO2/c1-3-5-6-14(4-2)16-12-19(17(20)21-16)11-13-7-9-15(18)10-8-13/h3-4,7-10,16H,1,5-6,11-12H2,2H3/b14-4+.
What are the key properties of 3-[(4-chlorophenyl)methyl]-5-[(2E)-hepta-2,6-dien-3-yl]-1,3-oxazolidin-2-one?
3-[(4-chlorophenyl)methyl]-5-[(2E)-hepta-2,6-dien-3-yl]-1,3-oxazolidin-2-one has a molecular weight of 305.81 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-5-[(2E)-hepta-2,6-dien-3-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 143501514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).