(2S,5Z)-5-pentylidene-3-phenyl-2-propan-2-yl-2H-1,4-oxazin-6-one

C18H23NO2 — CID 146308037

IUPAC(2S,5Z)-5-pentylidene-3-phenyl-2-propan-2-yl-2H-1,4-oxazin-6-one
SMILESCCCC/C=C1\N=C(c2ccccc2)[C@H](C(C)C)OC1=O
InChIInChI=1S/C18H23NO2/c1-4-5-7-12-15-18(20)21-17(13(2)3)16(19-15)14-10-8-6-9-11-14/h6,8-13,17H,4-5,7H2,1-3H3/b15-12-/t17-/m0/s1
InChIKeyDWTRNDNCLVUIBD-KSVUCXBSSA-N
MW285.39 g/mol
LogP4.13
Rot. Bonds5

About (2S,5Z)-5-pentylidene-3-phenyl-2-propan-2-yl-2H-1,4-oxazin-6-one

(2S,5Z)-5-pentylidene-3-phenyl-2-propan-2-yl-2H-1,4-oxazin-6-one (PubChem CID 146308037) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is (2S,5Z)-5-pentylidene-3-phenyl-2-propan-2-yl-2H-1,4-oxazin-6-one.

Molecular Properties

Compound Name(2S,5Z)-5-pentylidene-3-phenyl-2-propan-2-yl-2H-1,4-oxazin-6-one
PubChem CID146308037
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name(2S,5Z)-5-pentylidene-3-phenyl-2-propan-2-yl-2H-1,4-oxazin-6-one
SMILESCCCC/C=C1\N=C(c2ccccc2)[C@H](C(C)C)OC1=O
InChIInChI=1S/C18H23NO2/c1-4-5-7-12-15-18(20)21-17(13(2)3)16(19-15)14-10-8-6-9-11-14/h6,8-13,17H,4-5,7H2,1-3H3/b15-12-/t17-/m0/s1
InChIKeyDWTRNDNCLVUIBD-KSVUCXBSSA-N
XLogP4.13
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,5Z)-5-pentylidene-3-phenyl-2-propan-2-yl-2H-1,4-oxazin-6-one?
The IUPAC name of (2S,5Z)-5-pentylidene-3-phenyl-2-propan-2-yl-2H-1,4-oxazin-6-one (CID 146308037) is (2S,5Z)-5-pentylidene-3-phenyl-2-propan-2-yl-2H-1,4-oxazin-6-one.
What is the SMILES notation for (2S,5Z)-5-pentylidene-3-phenyl-2-propan-2-yl-2H-1,4-oxazin-6-one?
The canonical SMILES for (2S,5Z)-5-pentylidene-3-phenyl-2-propan-2-yl-2H-1,4-oxazin-6-one is CCCC/C=C1\N=C(c2ccccc2)[C@H](C(C)C)OC1=O.
What is the InChIKey of (2S,5Z)-5-pentylidene-3-phenyl-2-propan-2-yl-2H-1,4-oxazin-6-one?
The InChIKey is DWTRNDNCLVUIBD-KSVUCXBSSA-N. The full InChI is InChI=1S/C18H23NO2/c1-4-5-7-12-15-18(20)21-17(13(2)3)16(19-15)14-10-8-6-9-11-14/h6,8-13,17H,4-5,7H2,1-3H3/b15-12-/t17-/m0/s1.
What are the key properties of (2S,5Z)-5-pentylidene-3-phenyl-2-propan-2-yl-2H-1,4-oxazin-6-one?
(2S,5Z)-5-pentylidene-3-phenyl-2-propan-2-yl-2H-1,4-oxazin-6-one has a molecular weight of 285.39 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5Z)-5-pentylidene-3-phenyl-2-propan-2-yl-2H-1,4-oxazin-6-one is sourced from PubChem (CID 146308037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).