4-[(4-fluorophenyl)methyl]-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde

C17H14FNO4 — CID 94761459

IUPAC4-[(4-fluorophenyl)methyl]-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde
SMILESCOc1cc(C=O)cc2c1OCC(=O)N2Cc1ccc(F)cc1
InChIInChI=1S/C17H14FNO4/c1-22-15-7-12(9-20)6-14-17(15)23-10-16(21)19(14)8-11-2-4-13(18)5-3-11/h2-7,9H,8,10H2,1H3
InChIKeyLYSBVODDYBTYKQ-UHFFFAOYSA-N
MW315.30 g/mol
LogP2.57
Rot. Bonds4

About 4-[(4-fluorophenyl)methyl]-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde

4-[(4-fluorophenyl)methyl]-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde (PubChem CID 94761459) has the molecular formula C17H14FNO4 and a molecular weight of 315.30 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde
PubChem CID94761459
Molecular FormulaC17H14FNO4
Molecular Weight315.30 g/mol
Exact Mass315.09
IUPAC Name4-[(4-fluorophenyl)methyl]-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde
SMILESCOc1cc(C=O)cc2c1OCC(=O)N2Cc1ccc(F)cc1
InChIInChI=1S/C17H14FNO4/c1-22-15-7-12(9-20)6-14-17(15)23-10-16(21)19(14)8-11-2-4-13(18)5-3-11/h2-7,9H,8,10H2,1H3
InChIKeyLYSBVODDYBTYKQ-UHFFFAOYSA-N
XLogP2.57
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.30
LogP ≤ 52.57
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

4-(2-hydroxyethyl)-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 82155515
2-methoxyethyl 2-(6-formyl-8-methoxy-3-oxo-1,4-benzoxazin-4-yl)acetate
CID 82155498
4-(2-hydroxyethyl)-3-oxo-8-phenylmethoxy-1,4-benzoxazine-6-carbaldehyde
CID 82156073
3-oxo-8-phenylmethoxy-4-prop-2-enyl-1,4-benzoxazine-6-carbaldehyde
CID 82156069
N-(3-chloro-4-methoxyphenyl)-4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 53023940
(E)-3-[4-[(4-fluorophenyl)methyl]-3-oxo-1,4-benzoxazin-6-yl]-N-hydroxyprop-2-enamide
CID 170647931
4-(3-hydroxypropyl)-3-oxo-8-propoxy-1,4-benzoxazine-6-carbaldehyde
CID 82155978
3-(8-ethoxy-6-formyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 82155916
7-bromo-4-[(4-iodophenyl)methyl]-6-methoxy-1,4-benzoxazin-3-one
CID 135217687
(E)-3-(4-butyl-8-methoxy-3-oxo-1,4-benzoxazin-6-yl)prop-2-enoic acid
CID 82155527
4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-6-(hydroxymethyl)-8-methoxy-1,4-benzoxazin-3-one
CID 94761522
3-[(4-fluorophenyl)methyl]-5-[(3,4,5-trimethoxyphenyl)methylidene]imidazolidine-2,4-dione
CID 5198062

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde (CID 94761459) is 4-[(4-fluorophenyl)methyl]-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde is COc1cc(C=O)cc2c1OCC(=O)N2Cc1ccc(F)cc1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde?
The InChIKey is LYSBVODDYBTYKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNO4/c1-22-15-7-12(9-20)6-14-17(15)23-10-16(21)19(14)8-11-2-4-13(18)5-3-11/h2-7,9H,8,10H2,1H3.
What are the key properties of 4-[(4-fluorophenyl)methyl]-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde?
4-[(4-fluorophenyl)methyl]-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde has a molecular weight of 315.30 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde is sourced from PubChem (CID 94761459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).