2,2-diethyl-3-oxo-8-propoxy-4-prop-2-ynyl-1,4-benzoxazine-6-carbaldehyde

C19H23NO4 — CID 82156064

IUPAC2,2-diethyl-3-oxo-8-propoxy-4-prop-2-ynyl-1,4-benzoxazine-6-carbaldehyde
SMILESC#CCN1C(=O)C(CC)(CC)Oc2c(OCCC)cc(C=O)cc21
InChIInChI=1S/C19H23NO4/c1-5-9-20-15-11-14(13-21)12-16(23-10-6-2)17(15)24-19(7-3,8-4)18(20)22/h1,11-13H,6-10H2,2-4H3
InChIKeyIKUIJPKSSQXWNU-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.21
Rot. Bonds7

About 2,2-diethyl-3-oxo-8-propoxy-4-prop-2-ynyl-1,4-benzoxazine-6-carbaldehyde

2,2-diethyl-3-oxo-8-propoxy-4-prop-2-ynyl-1,4-benzoxazine-6-carbaldehyde (PubChem CID 82156064) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is 2,2-diethyl-3-oxo-8-propoxy-4-prop-2-ynyl-1,4-benzoxazine-6-carbaldehyde.

Molecular Properties

Compound Name2,2-diethyl-3-oxo-8-propoxy-4-prop-2-ynyl-1,4-benzoxazine-6-carbaldehyde
PubChem CID82156064
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name2,2-diethyl-3-oxo-8-propoxy-4-prop-2-ynyl-1,4-benzoxazine-6-carbaldehyde
SMILESC#CCN1C(=O)C(CC)(CC)Oc2c(OCCC)cc(C=O)cc21
InChIInChI=1S/C19H23NO4/c1-5-9-20-15-11-14(13-21)12-16(23-10-6-2)17(15)24-19(7-3,8-4)18(20)22/h1,11-13H,6-10H2,2-4H3
InChIKeyIKUIJPKSSQXWNU-UHFFFAOYSA-N
XLogP3.21
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-ethoxy-2,2-diethyl-3-oxo-4-propyl-1,4-benzoxazine-6-carbaldehyde
CID 94762234
2-methyl-3-oxo-8-propoxy-4-prop-2-ynyl-1,4-benzoxazine-6-carbaldehyde
CID 82156013
8-methoxy-2,2-dimethyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazine-6-carbaldehyde
CID 82155665
2,2,4-trimethyl-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde
CID 82156054
2,4-dimethyl-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde
CID 82156007
4-(3-hydroxypropyl)-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde
CID 82155978
8-methoxy-2,2-dimethyl-3-oxo-4-propyl-1,4-benzoxazine-6-carbaldehyde
CID 82155652
2-ethyl-6-(hydroxymethyl)-8-propoxy-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 82156042
8-ethoxy-4-(3-hydroxypropyl)-2,2-dimethyl-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 94762266
3-oxo-8-propoxy-4H-1,4-benzoxazine-6-carbaldehyde
CID 82154092
2-ethyl-3-oxo-4-propan-2-yl-8-propoxy-1,4-benzoxazine-6-carbaldehyde
CID 82156032
8-methoxy-2,2-dimethyl-3-oxo-4-(2-oxopropyl)-1,4-benzoxazine-6-carbaldehyde
CID 82155661

Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-3-oxo-8-propoxy-4-prop-2-ynyl-1,4-benzoxazine-6-carbaldehyde?
The IUPAC name of 2,2-diethyl-3-oxo-8-propoxy-4-prop-2-ynyl-1,4-benzoxazine-6-carbaldehyde (CID 82156064) is 2,2-diethyl-3-oxo-8-propoxy-4-prop-2-ynyl-1,4-benzoxazine-6-carbaldehyde.
What is the SMILES notation for 2,2-diethyl-3-oxo-8-propoxy-4-prop-2-ynyl-1,4-benzoxazine-6-carbaldehyde?
The canonical SMILES for 2,2-diethyl-3-oxo-8-propoxy-4-prop-2-ynyl-1,4-benzoxazine-6-carbaldehyde is C#CCN1C(=O)C(CC)(CC)Oc2c(OCCC)cc(C=O)cc21.
What is the InChIKey of 2,2-diethyl-3-oxo-8-propoxy-4-prop-2-ynyl-1,4-benzoxazine-6-carbaldehyde?
The InChIKey is IKUIJPKSSQXWNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-5-9-20-15-11-14(13-21)12-16(23-10-6-2)17(15)24-19(7-3,8-4)18(20)22/h1,11-13H,6-10H2,2-4H3.
What are the key properties of 2,2-diethyl-3-oxo-8-propoxy-4-prop-2-ynyl-1,4-benzoxazine-6-carbaldehyde?
2,2-diethyl-3-oxo-8-propoxy-4-prop-2-ynyl-1,4-benzoxazine-6-carbaldehyde has a molecular weight of 329.40 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-3-oxo-8-propoxy-4-prop-2-ynyl-1,4-benzoxazine-6-carbaldehyde is sourced from PubChem (CID 82156064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).