6-[4-methoxy-3-(5-phenylpentoxy)phenyl]-3,6-dimethyl-1,3-oxazinan-2-one

C24H31NO4 — CID 21189771

IUPAC6-[4-methoxy-3-(5-phenylpentoxy)phenyl]-3,6-dimethyl-1,3-oxazinan-2-one
SMILESCOc1ccc(C2(C)CCN(C)C(=O)O2)cc1OCCCCCc1ccccc1
InChIInChI=1S/C24H31NO4/c1-24(15-16-25(2)23(26)29-24)20-13-14-21(27-3)22(18-20)28-17-9-5-8-12-19-10-6-4-7-11-19/h4,6-7,10-11,13-14,18H,5,8-9,12,15-17H2,1-3H3
InChIKeyYHKJYRBSALDNQR-UHFFFAOYSA-N
MW397.52 g/mol
LogP5.17
Rot. Bonds9

About 6-[4-methoxy-3-(5-phenylpentoxy)phenyl]-3,6-dimethyl-1,3-oxazinan-2-one

6-[4-methoxy-3-(5-phenylpentoxy)phenyl]-3,6-dimethyl-1,3-oxazinan-2-one (PubChem CID 21189771) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is 6-[4-methoxy-3-(5-phenylpentoxy)phenyl]-3,6-dimethyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name6-[4-methoxy-3-(5-phenylpentoxy)phenyl]-3,6-dimethyl-1,3-oxazinan-2-one
PubChem CID21189771
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Name6-[4-methoxy-3-(5-phenylpentoxy)phenyl]-3,6-dimethyl-1,3-oxazinan-2-one
SMILESCOc1ccc(C2(C)CCN(C)C(=O)O2)cc1OCCCCCc1ccccc1
InChIInChI=1S/C24H31NO4/c1-24(15-16-25(2)23(26)29-24)20-13-14-21(27-3)22(18-20)28-17-9-5-8-12-19-10-6-4-7-11-19/h4,6-7,10-11,13-14,18H,5,8-9,12,15-17H2,1-3H3
InChIKeyYHKJYRBSALDNQR-UHFFFAOYSA-N
XLogP5.17
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.17
H-Bond Donors ≤ 50
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 6-[4-methoxy-3-(5-phenylpentoxy)phenyl]-3,6-dimethyl-1,3-oxazinan-2-one?
The IUPAC name of 6-[4-methoxy-3-(5-phenylpentoxy)phenyl]-3,6-dimethyl-1,3-oxazinan-2-one (CID 21189771) is 6-[4-methoxy-3-(5-phenylpentoxy)phenyl]-3,6-dimethyl-1,3-oxazinan-2-one.
What is the SMILES notation for 6-[4-methoxy-3-(5-phenylpentoxy)phenyl]-3,6-dimethyl-1,3-oxazinan-2-one?
The canonical SMILES for 6-[4-methoxy-3-(5-phenylpentoxy)phenyl]-3,6-dimethyl-1,3-oxazinan-2-one is COc1ccc(C2(C)CCN(C)C(=O)O2)cc1OCCCCCc1ccccc1.
What is the InChIKey of 6-[4-methoxy-3-(5-phenylpentoxy)phenyl]-3,6-dimethyl-1,3-oxazinan-2-one?
The InChIKey is YHKJYRBSALDNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4/c1-24(15-16-25(2)23(26)29-24)20-13-14-21(27-3)22(18-20)28-17-9-5-8-12-19-10-6-4-7-11-19/h4,6-7,10-11,13-14,18H,5,8-9,12,15-17H2,1-3H3.
What are the key properties of 6-[4-methoxy-3-(5-phenylpentoxy)phenyl]-3,6-dimethyl-1,3-oxazinan-2-one?
6-[4-methoxy-3-(5-phenylpentoxy)phenyl]-3,6-dimethyl-1,3-oxazinan-2-one has a molecular weight of 397.52 g/mol, XLogP of 5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-methoxy-3-(5-phenylpentoxy)phenyl]-3,6-dimethyl-1,3-oxazinan-2-one is sourced from PubChem (CID 21189771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).