4-[2-(3,4-difluorophenyl)ethyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde

C17H13F2NO3 — CID 18452187

IUPAC4-[2-(3,4-difluorophenyl)ethyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde
SMILESO=Cc1ccc2c(c1)N(CCc1ccc(F)c(F)c1)C(=O)CO2
InChIInChI=1S/C17H13F2NO3/c18-13-3-1-11(7-14(13)19)5-6-20-15-8-12(9-21)2-4-16(15)23-10-17(20)22/h1-4,7-9H,5-6,10H2
InChIKeyGAHHZHROWOQHBR-UHFFFAOYSA-N
MW317.29 g/mol
LogP2.75
Rot. Bonds4

About 4-[2-(3,4-difluorophenyl)ethyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde

4-[2-(3,4-difluorophenyl)ethyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde (PubChem CID 18452187) has the molecular formula C17H13F2NO3 and a molecular weight of 317.29 g/mol. Its IUPAC name is 4-[2-(3,4-difluorophenyl)ethyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde.

Molecular Properties

Compound Name4-[2-(3,4-difluorophenyl)ethyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde
PubChem CID18452187
Molecular FormulaC17H13F2NO3
Molecular Weight317.29 g/mol
Exact Mass317.09
IUPAC Name4-[2-(3,4-difluorophenyl)ethyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde
SMILESO=Cc1ccc2c(c1)N(CCc1ccc(F)c(F)c1)C(=O)CO2
InChIInChI=1S/C17H13F2NO3/c18-13-3-1-11(7-14(13)19)5-6-20-15-8-12(9-21)2-4-16(15)23-10-17(20)22/h1-4,7-9H,5-6,10H2
InChIKeyGAHHZHROWOQHBR-UHFFFAOYSA-N
XLogP2.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.29
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,6-bis(2-aminoethyl)-1,4-benzoxazin-3-one
CID 115195443
4-(2-aminoethyl)-6-[2-(methylamino)ethyl]-1,4-benzoxazin-3-one
CID 115195526
6-(2-aminoethyl)-4-(4-hydroxybutyl)-1,4-benzoxazin-3-one
CID 115217799
6-(2-aminoethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one
CID 115235943
4-[2-(4-methoxyphenyl)ethyl]-6-[(4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-1,4-benzoxazin-3-one
CID 73446413
3-[(6-formyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-5-methylbenzonitrile
CID 18452161
5-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)pentanal
CID 82255672
6-(3-aminopropyl)-4-prop-2-enyl-1,4-benzoxazin-3-one
CID 82339941
4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 18452191
6-(2-aminoethyl)-4-(2-amino-3-hydroxypropyl)-1,4-benzoxazin-3-one
CID 115120847
4-[[3-(furan-3-yl)-5-methylphenyl]methyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 18452268
4-(2-aminoethyl)-6-methyl-1,4-benzoxazin-3-one
CID 82142296

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,4-difluorophenyl)ethyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde?
The IUPAC name of 4-[2-(3,4-difluorophenyl)ethyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde (CID 18452187) is 4-[2-(3,4-difluorophenyl)ethyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde.
What is the SMILES notation for 4-[2-(3,4-difluorophenyl)ethyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde?
The canonical SMILES for 4-[2-(3,4-difluorophenyl)ethyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde is O=Cc1ccc2c(c1)N(CCc1ccc(F)c(F)c1)C(=O)CO2.
What is the InChIKey of 4-[2-(3,4-difluorophenyl)ethyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde?
The InChIKey is GAHHZHROWOQHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2NO3/c18-13-3-1-11(7-14(13)19)5-6-20-15-8-12(9-21)2-4-16(15)23-10-17(20)22/h1-4,7-9H,5-6,10H2.
What are the key properties of 4-[2-(3,4-difluorophenyl)ethyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde?
4-[2-(3,4-difluorophenyl)ethyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde has a molecular weight of 317.29 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,4-difluorophenyl)ethyl]-3-oxo-1,4-benzoxazine-6-carbaldehyde is sourced from PubChem (CID 18452187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).