2-amino-5-(4-ethoxybenzoyl)-3-fluoro-4-methylbenzaldehyde

C17H16FNO3 — CID 87086430

IUPAC2-amino-5-(4-ethoxybenzoyl)-3-fluoro-4-methylbenzaldehyde
SMILESCCOc1ccc(C(=O)c2cc(C=O)c(N)c(F)c2C)cc1
InChIInChI=1S/C17H16FNO3/c1-3-22-13-6-4-11(5-7-13)17(21)14-8-12(9-20)16(19)15(18)10(14)2/h4-9H,3,19H2,1-2H3
InChIKeyKNHHKPZDGNSOHL-UHFFFAOYSA-N
MW301.32 g/mol
LogP3.16
Rot. Bonds5

About 2-amino-5-(4-ethoxybenzoyl)-3-fluoro-4-methylbenzaldehyde

2-amino-5-(4-ethoxybenzoyl)-3-fluoro-4-methylbenzaldehyde (PubChem CID 87086430) has the molecular formula C17H16FNO3 and a molecular weight of 301.32 g/mol. Its IUPAC name is 2-amino-5-(4-ethoxybenzoyl)-3-fluoro-4-methylbenzaldehyde.

Molecular Properties

Compound Name2-amino-5-(4-ethoxybenzoyl)-3-fluoro-4-methylbenzaldehyde
PubChem CID87086430
Molecular FormulaC17H16FNO3
Molecular Weight301.32 g/mol
Exact Mass301.11
IUPAC Name2-amino-5-(4-ethoxybenzoyl)-3-fluoro-4-methylbenzaldehyde
SMILESCCOc1ccc(C(=O)c2cc(C=O)c(N)c(F)c2C)cc1
InChIInChI=1S/C17H16FNO3/c1-3-22-13-6-4-11(5-7-13)17(21)14-8-12(9-20)16(19)15(18)10(14)2/h4-9H,3,19H2,1-2H3
InChIKeyKNHHKPZDGNSOHL-UHFFFAOYSA-N
XLogP3.16
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.32
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(4-ethoxybenzoyl)-3-fluoro-4-methylbenzaldehyde?
The IUPAC name of 2-amino-5-(4-ethoxybenzoyl)-3-fluoro-4-methylbenzaldehyde (CID 87086430) is 2-amino-5-(4-ethoxybenzoyl)-3-fluoro-4-methylbenzaldehyde.
What is the SMILES notation for 2-amino-5-(4-ethoxybenzoyl)-3-fluoro-4-methylbenzaldehyde?
The canonical SMILES for 2-amino-5-(4-ethoxybenzoyl)-3-fluoro-4-methylbenzaldehyde is CCOc1ccc(C(=O)c2cc(C=O)c(N)c(F)c2C)cc1.
What is the InChIKey of 2-amino-5-(4-ethoxybenzoyl)-3-fluoro-4-methylbenzaldehyde?
The InChIKey is KNHHKPZDGNSOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO3/c1-3-22-13-6-4-11(5-7-13)17(21)14-8-12(9-20)16(19)15(18)10(14)2/h4-9H,3,19H2,1-2H3.
What are the key properties of 2-amino-5-(4-ethoxybenzoyl)-3-fluoro-4-methylbenzaldehyde?
2-amino-5-(4-ethoxybenzoyl)-3-fluoro-4-methylbenzaldehyde has a molecular weight of 301.32 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(4-ethoxybenzoyl)-3-fluoro-4-methylbenzaldehyde is sourced from PubChem (CID 87086430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).