8-ethoxy-2,2-diethyl-3-oxo-4-propyl-1,4-benzoxazine-6-carbaldehyde

C18H25NO4 — CID 94762234

IUPAC8-ethoxy-2,2-diethyl-3-oxo-4-propyl-1,4-benzoxazine-6-carbaldehyde
SMILESCCCN1C(=O)C(CC)(CC)Oc2c(OCC)cc(C=O)cc21
InChIInChI=1S/C18H25NO4/c1-5-9-19-14-10-13(12-20)11-15(22-8-4)16(14)23-18(6-2,7-3)17(19)21/h10-12H,5-9H2,1-4H3
InChIKeyAPUUAIOUWHARBN-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.59
Rot. Bonds7

About 8-ethoxy-2,2-diethyl-3-oxo-4-propyl-1,4-benzoxazine-6-carbaldehyde

8-ethoxy-2,2-diethyl-3-oxo-4-propyl-1,4-benzoxazine-6-carbaldehyde (PubChem CID 94762234) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 8-ethoxy-2,2-diethyl-3-oxo-4-propyl-1,4-benzoxazine-6-carbaldehyde.

Molecular Properties

Compound Name8-ethoxy-2,2-diethyl-3-oxo-4-propyl-1,4-benzoxazine-6-carbaldehyde
PubChem CID94762234
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name8-ethoxy-2,2-diethyl-3-oxo-4-propyl-1,4-benzoxazine-6-carbaldehyde
SMILESCCCN1C(=O)C(CC)(CC)Oc2c(OCC)cc(C=O)cc21
InChIInChI=1S/C18H25NO4/c1-5-9-19-14-10-13(12-20)11-15(22-8-4)16(14)23-18(6-2,7-3)17(19)21/h10-12H,5-9H2,1-4H3
InChIKeyAPUUAIOUWHARBN-UHFFFAOYSA-N
XLogP3.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-ethoxy-2,2-diethyl-3-oxo-4-propyl-1,4-benzoxazine-6-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-diethyl-3-oxo-8-propoxy-4-prop-2-ynyl-1,4-benzoxazine-6-carbaldehyde
CID 82156064
8-ethoxy-4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 94762266
8-methoxy-2,2-dimethyl-3-oxo-4-propyl-1,4-benzoxazine-6-carbaldehyde
CID 82155652
2,2,4-trimethyl-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde
CID 82156054
3-(8-ethoxy-6-formyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 82155916
4-(3-hydroxypropyl)-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde
CID 82155978
5-ethoxy-4-methylbenzene-1,3-dicarbaldehyde
CID 139667208
8-methoxy-2,2-dimethyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazine-6-carbaldehyde
CID 82155665
8-methoxy-2,2-dimethyl-3-oxo-4-(2-oxopropyl)-1,4-benzoxazine-6-carbaldehyde
CID 82155661
2,4-dimethyl-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde
CID 82156007
3-chloro-5-ethoxy-4-fluorobenzaldehyde
CID 164895508
2-methyl-3-oxo-8-propoxy-4-prop-2-ynyl-1,4-benzoxazine-6-carbaldehyde
CID 82156013

Frequently Asked Questions

What is the IUPAC name of 8-ethoxy-2,2-diethyl-3-oxo-4-propyl-1,4-benzoxazine-6-carbaldehyde?
The IUPAC name of 8-ethoxy-2,2-diethyl-3-oxo-4-propyl-1,4-benzoxazine-6-carbaldehyde (CID 94762234) is 8-ethoxy-2,2-diethyl-3-oxo-4-propyl-1,4-benzoxazine-6-carbaldehyde.
What is the SMILES notation for 8-ethoxy-2,2-diethyl-3-oxo-4-propyl-1,4-benzoxazine-6-carbaldehyde?
The canonical SMILES for 8-ethoxy-2,2-diethyl-3-oxo-4-propyl-1,4-benzoxazine-6-carbaldehyde is CCCN1C(=O)C(CC)(CC)Oc2c(OCC)cc(C=O)cc21.
What is the InChIKey of 8-ethoxy-2,2-diethyl-3-oxo-4-propyl-1,4-benzoxazine-6-carbaldehyde?
The InChIKey is APUUAIOUWHARBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-5-9-19-14-10-13(12-20)11-15(22-8-4)16(14)23-18(6-2,7-3)17(19)21/h10-12H,5-9H2,1-4H3.
What are the key properties of 8-ethoxy-2,2-diethyl-3-oxo-4-propyl-1,4-benzoxazine-6-carbaldehyde?
8-ethoxy-2,2-diethyl-3-oxo-4-propyl-1,4-benzoxazine-6-carbaldehyde has a molecular weight of 319.40 g/mol, XLogP of 3.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethoxy-2,2-diethyl-3-oxo-4-propyl-1,4-benzoxazine-6-carbaldehyde is sourced from PubChem (CID 94762234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).