2-ethyl-3-oxo-4-propan-2-yl-8-propoxy-1,4-benzoxazine-6-carbaldehyde

C17H23NO4 — CID 82156032

IUPAC2-ethyl-3-oxo-4-propan-2-yl-8-propoxy-1,4-benzoxazine-6-carbaldehyde
SMILESCCCOc1cc(C=O)cc2c1OC(CC)C(=O)N2C(C)C
InChIInChI=1S/C17H23NO4/c1-5-7-21-15-9-12(10-19)8-13-16(15)22-14(6-2)17(20)18(13)11(3)4/h8-11,14H,5-7H2,1-4H3
InChIKeyUNOMNPDDTLKECS-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.20
Rot. Bonds6

About 2-ethyl-3-oxo-4-propan-2-yl-8-propoxy-1,4-benzoxazine-6-carbaldehyde

2-ethyl-3-oxo-4-propan-2-yl-8-propoxy-1,4-benzoxazine-6-carbaldehyde (PubChem CID 82156032) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is 2-ethyl-3-oxo-4-propan-2-yl-8-propoxy-1,4-benzoxazine-6-carbaldehyde.

Molecular Properties

Compound Name2-ethyl-3-oxo-4-propan-2-yl-8-propoxy-1,4-benzoxazine-6-carbaldehyde
PubChem CID82156032
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name2-ethyl-3-oxo-4-propan-2-yl-8-propoxy-1,4-benzoxazine-6-carbaldehyde
SMILESCCCOc1cc(C=O)cc2c1OC(CC)C(=O)N2C(C)C
InChIInChI=1S/C17H23NO4/c1-5-7-21-15-9-12(10-19)8-13-16(15)22-14(6-2)17(20)18(13)11(3)4/h8-11,14H,5-7H2,1-4H3
InChIKeyUNOMNPDDTLKECS-UHFFFAOYSA-N
XLogP3.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethyl-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde
CID 82156007
8-methoxy-3-oxo-2,4-di(propan-2-yl)-1,4-benzoxazine-6-carbaldehyde
CID 82155730
2-methyl-3-oxo-8-propoxy-4-prop-2-ynyl-1,4-benzoxazine-6-carbaldehyde
CID 82156013
2,2,4-trimethyl-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde
CID 82156054
2-ethyl-6-(hydroxymethyl)-8-propoxy-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 82156042
4-(3-hydroxypropyl)-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde
CID 82155978
3-oxo-8-propoxy-4H-1,4-benzoxazine-6-carbaldehyde
CID 82154092
2,2-diethyl-3-oxo-8-propoxy-4-prop-2-ynyl-1,4-benzoxazine-6-carbaldehyde
CID 82156064
8-methoxy-2-methyl-3-oxo-4-(1-phenylethyl)-1,4-benzoxazine-6-carbaldehyde
CID 82155594
4-ethyl-6-(hydroxymethyl)-2-methyl-8-propoxy-1,4-benzoxazin-3-one
CID 82156022
6-(2-aminoacetyl)-2-ethyl-4-propan-2-yl-1,4-benzoxazin-3-one
CID 82339792
2-ethyl-4-(methoxymethyl)-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 82025341

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-oxo-4-propan-2-yl-8-propoxy-1,4-benzoxazine-6-carbaldehyde?
The IUPAC name of 2-ethyl-3-oxo-4-propan-2-yl-8-propoxy-1,4-benzoxazine-6-carbaldehyde (CID 82156032) is 2-ethyl-3-oxo-4-propan-2-yl-8-propoxy-1,4-benzoxazine-6-carbaldehyde.
What is the SMILES notation for 2-ethyl-3-oxo-4-propan-2-yl-8-propoxy-1,4-benzoxazine-6-carbaldehyde?
The canonical SMILES for 2-ethyl-3-oxo-4-propan-2-yl-8-propoxy-1,4-benzoxazine-6-carbaldehyde is CCCOc1cc(C=O)cc2c1OC(CC)C(=O)N2C(C)C.
What is the InChIKey of 2-ethyl-3-oxo-4-propan-2-yl-8-propoxy-1,4-benzoxazine-6-carbaldehyde?
The InChIKey is UNOMNPDDTLKECS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-5-7-21-15-9-12(10-19)8-13-16(15)22-14(6-2)17(20)18(13)11(3)4/h8-11,14H,5-7H2,1-4H3.
What are the key properties of 2-ethyl-3-oxo-4-propan-2-yl-8-propoxy-1,4-benzoxazine-6-carbaldehyde?
2-ethyl-3-oxo-4-propan-2-yl-8-propoxy-1,4-benzoxazine-6-carbaldehyde has a molecular weight of 305.37 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-oxo-4-propan-2-yl-8-propoxy-1,4-benzoxazine-6-carbaldehyde is sourced from PubChem (CID 82156032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).