3-oxo-8-phenylmethoxy-4-prop-2-enyl-1,4-benzoxazine-6-carbaldehyde

C19H17NO4 — CID 82156069

IUPAC3-oxo-8-phenylmethoxy-4-prop-2-enyl-1,4-benzoxazine-6-carbaldehyde
SMILESC=CCN1C(=O)COc2c(OCc3ccccc3)cc(C=O)cc21
InChIInChI=1S/C19H17NO4/c1-2-8-20-16-9-15(11-21)10-17(19(16)24-13-18(20)22)23-12-14-6-4-3-5-7-14/h2-7,9-11H,1,8,12-13H2
InChIKeyUEFTZWBLYHYKQY-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.99
Rot. Bonds6

About 3-oxo-8-phenylmethoxy-4-prop-2-enyl-1,4-benzoxazine-6-carbaldehyde

3-oxo-8-phenylmethoxy-4-prop-2-enyl-1,4-benzoxazine-6-carbaldehyde (PubChem CID 82156069) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 3-oxo-8-phenylmethoxy-4-prop-2-enyl-1,4-benzoxazine-6-carbaldehyde.

Molecular Properties

Compound Name3-oxo-8-phenylmethoxy-4-prop-2-enyl-1,4-benzoxazine-6-carbaldehyde
PubChem CID82156069
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name3-oxo-8-phenylmethoxy-4-prop-2-enyl-1,4-benzoxazine-6-carbaldehyde
SMILESC=CCN1C(=O)COc2c(OCc3ccccc3)cc(C=O)cc21
InChIInChI=1S/C19H17NO4/c1-2-8-20-16-9-15(11-21)10-17(19(16)24-13-18(20)22)23-12-14-6-4-3-5-7-14/h2-7,9-11H,1,8,12-13H2
InChIKeyUEFTZWBLYHYKQY-UHFFFAOYSA-N
XLogP2.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-hydroxyethyl)-3-oxo-8-phenylmethoxy-1,4-benzoxazine-6-carbaldehyde
CID 82156073
(E)-3-(8-ethoxy-3-oxo-4-prop-2-enyl-1,4-benzoxazin-6-yl)prop-2-enoic acid
CID 82155925
4-[(4-fluorophenyl)methyl]-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 94761459
3,4,5-tris[[3,4,5-tris(phenylmethoxy)phenyl]methoxy]benzaldehyde
CID 101265735
4-hydroxy-3-iodo-5-phenylmethoxybenzaldehyde
CID 22456878
4-phenylmethoxynaphthalene-2-carbaldehyde
CID 71757507
8-phenylmethoxy-2H-chromene-3-carbaldehyde
CID 10611787
6,7-dimethoxy-5-phenylmethoxy-1-benzofuran-3-one
CID 86192191
3-ethoxy-4-iodo-5-phenylmethoxybenzaldehyde
CID 22636947
3-phenylmethoxy-2-prop-2-enylbenzaldehyde
CID 11357203
3-methoxy-4-phenylmethoxybenzaldehyde
CID 161042191
4-(4-bromo-3-phenylmethoxyphenyl)benzaldehyde
CID 170459869

Frequently Asked Questions

What is the IUPAC name of 3-oxo-8-phenylmethoxy-4-prop-2-enyl-1,4-benzoxazine-6-carbaldehyde?
The IUPAC name of 3-oxo-8-phenylmethoxy-4-prop-2-enyl-1,4-benzoxazine-6-carbaldehyde (CID 82156069) is 3-oxo-8-phenylmethoxy-4-prop-2-enyl-1,4-benzoxazine-6-carbaldehyde.
What is the SMILES notation for 3-oxo-8-phenylmethoxy-4-prop-2-enyl-1,4-benzoxazine-6-carbaldehyde?
The canonical SMILES for 3-oxo-8-phenylmethoxy-4-prop-2-enyl-1,4-benzoxazine-6-carbaldehyde is C=CCN1C(=O)COc2c(OCc3ccccc3)cc(C=O)cc21.
What is the InChIKey of 3-oxo-8-phenylmethoxy-4-prop-2-enyl-1,4-benzoxazine-6-carbaldehyde?
The InChIKey is UEFTZWBLYHYKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-2-8-20-16-9-15(11-21)10-17(19(16)24-13-18(20)22)23-12-14-6-4-3-5-7-14/h2-7,9-11H,1,8,12-13H2.
What are the key properties of 3-oxo-8-phenylmethoxy-4-prop-2-enyl-1,4-benzoxazine-6-carbaldehyde?
3-oxo-8-phenylmethoxy-4-prop-2-enyl-1,4-benzoxazine-6-carbaldehyde has a molecular weight of 323.35 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-8-phenylmethoxy-4-prop-2-enyl-1,4-benzoxazine-6-carbaldehyde is sourced from PubChem (CID 82156069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).