3-[6-[4-(Hydroxymethyl)phenyl]hexanoyl]-1,3-oxazolidin-2-one

C16H21NO4 — CID 145974648

IUPAC3-[6-[4-(hydroxymethyl)phenyl]hexanoyl]-1,3-oxazolidin-2-one
SMILESC1COC(=O)N1C(=O)CCCCCC2=CC=C(C=C2)CO
InChIInChI=1S/C16H21NO4/c18-12-14-8-6-13(7-9-14)4-2-1-3-5-15(19)17-10-11-21-16(17)20/h6-9,18H,1-5,10-12H2
InChIKeyNRVUKDGOYFWNLV-UHFFFAOYSA-N
MW291.34 g/mol
LogP2.10
Rot. Bonds7

About 3-[6-[4-(Hydroxymethyl)phenyl]hexanoyl]-1,3-oxazolidin-2-one

3-[6-[4-(Hydroxymethyl)phenyl]hexanoyl]-1,3-oxazolidin-2-one (PubChem CID 145974648) has the molecular formula C16H21NO4 and a molecular weight of 291.34 g/mol. Its IUPAC name is 3-[6-[4-(hydroxymethyl)phenyl]hexanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[6-[4-(Hydroxymethyl)phenyl]hexanoyl]-1,3-oxazolidin-2-one
PubChem CID145974648
Molecular FormulaC16H21NO4
Molecular Weight291.34 g/mol
Exact Mass291.15
IUPAC Name3-[6-[4-(hydroxymethyl)phenyl]hexanoyl]-1,3-oxazolidin-2-one
SMILESC1COC(=O)N1C(=O)CCCCCC2=CC=C(C=C2)CO
InChIInChI=1S/C16H21NO4/c18-12-14-8-6-13(7-9-14)4-2-1-3-5-15(19)17-10-11-21-16(17)20/h6-9,18H,1-5,10-12H2
InChIKeyNRVUKDGOYFWNLV-UHFFFAOYSA-N
XLogP2.10
TPSA66.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity350

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-(Hydroxymethyl)phenyl]hexanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[6-[4-(Hydroxymethyl)phenyl]hexanoyl]-1,3-oxazolidin-2-one (CID 145974648) is 3-[6-[4-(hydroxymethyl)phenyl]hexanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[6-[4-(Hydroxymethyl)phenyl]hexanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[6-[4-(Hydroxymethyl)phenyl]hexanoyl]-1,3-oxazolidin-2-one is C1COC(=O)N1C(=O)CCCCCC2=CC=C(C=C2)CO.
What is the InChIKey of 3-[6-[4-(Hydroxymethyl)phenyl]hexanoyl]-1,3-oxazolidin-2-one?
The InChIKey is NRVUKDGOYFWNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c18-12-14-8-6-13(7-9-14)4-2-1-3-5-15(19)17-10-11-21-16(17)20/h6-9,18H,1-5,10-12H2.
What are the key properties of 3-[6-[4-(Hydroxymethyl)phenyl]hexanoyl]-1,3-oxazolidin-2-one?
3-[6-[4-(Hydroxymethyl)phenyl]hexanoyl]-1,3-oxazolidin-2-one has a molecular weight of 291.34 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[4-(Hydroxymethyl)phenyl]hexanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 145974648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).