3-(3-oxo-2-phenyl-8-propan-2-yl-1,4-benzoxazin-4-yl)propanal

C20H21NO3 — CID 86614512

IUPAC3-(3-oxo-2-phenyl-8-propan-2-yl-1,4-benzoxazin-4-yl)propanal
SMILESCC(C)c1cccc2c1OC(c1ccccc1)C(=O)N2CCC=O
InChIInChI=1S/C20H21NO3/c1-14(2)16-10-6-11-17-19(16)24-18(15-8-4-3-5-9-15)20(23)21(17)12-7-13-22/h3-6,8-11,13-14,18H,7,12H2,1-2H3
InChIKeyMPPHRPIDGOWVRO-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.87
Rot. Bonds5

About 3-(3-oxo-2-phenyl-8-propan-2-yl-1,4-benzoxazin-4-yl)propanal

3-(3-oxo-2-phenyl-8-propan-2-yl-1,4-benzoxazin-4-yl)propanal (PubChem CID 86614512) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is 3-(3-oxo-2-phenyl-8-propan-2-yl-1,4-benzoxazin-4-yl)propanal.

Molecular Properties

Compound Name3-(3-oxo-2-phenyl-8-propan-2-yl-1,4-benzoxazin-4-yl)propanal
PubChem CID86614512
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Name3-(3-oxo-2-phenyl-8-propan-2-yl-1,4-benzoxazin-4-yl)propanal
SMILESCC(C)c1cccc2c1OC(c1ccccc1)C(=O)N2CCC=O
InChIInChI=1S/C20H21NO3/c1-14(2)16-10-6-11-17-19(16)24-18(15-8-4-3-5-9-15)20(23)21(17)12-7-13-22/h3-6,8-11,13-14,18H,7,12H2,1-2H3
InChIKeyMPPHRPIDGOWVRO-UHFFFAOYSA-N
XLogP3.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-2-phenyl-8-propan-2-yl-1,4-benzoxazin-4-yl)propanal?
The IUPAC name of 3-(3-oxo-2-phenyl-8-propan-2-yl-1,4-benzoxazin-4-yl)propanal (CID 86614512) is 3-(3-oxo-2-phenyl-8-propan-2-yl-1,4-benzoxazin-4-yl)propanal.
What is the SMILES notation for 3-(3-oxo-2-phenyl-8-propan-2-yl-1,4-benzoxazin-4-yl)propanal?
The canonical SMILES for 3-(3-oxo-2-phenyl-8-propan-2-yl-1,4-benzoxazin-4-yl)propanal is CC(C)c1cccc2c1OC(c1ccccc1)C(=O)N2CCC=O.
What is the InChIKey of 3-(3-oxo-2-phenyl-8-propan-2-yl-1,4-benzoxazin-4-yl)propanal?
The InChIKey is MPPHRPIDGOWVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-14(2)16-10-6-11-17-19(16)24-18(15-8-4-3-5-9-15)20(23)21(17)12-7-13-22/h3-6,8-11,13-14,18H,7,12H2,1-2H3.
What are the key properties of 3-(3-oxo-2-phenyl-8-propan-2-yl-1,4-benzoxazin-4-yl)propanal?
3-(3-oxo-2-phenyl-8-propan-2-yl-1,4-benzoxazin-4-yl)propanal has a molecular weight of 323.39 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-2-phenyl-8-propan-2-yl-1,4-benzoxazin-4-yl)propanal is sourced from PubChem (CID 86614512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).