2-amino-5-(3,4-dimethoxybenzoyl)-3-fluoro-4-methylbenzaldehyde

C17H16FNO4 — CID 87086281

IUPAC2-amino-5-(3,4-dimethoxybenzoyl)-3-fluoro-4-methylbenzaldehyde
SMILESCOc1ccc(C(=O)c2cc(C=O)c(N)c(F)c2C)cc1OC
InChIInChI=1S/C17H16FNO4/c1-9-12(6-11(8-20)16(19)15(9)18)17(21)10-4-5-13(22-2)14(7-10)23-3/h4-8H,19H2,1-3H3
InChIKeyMHGUEQWXHMFMRS-UHFFFAOYSA-N
MW317.32 g/mol
LogP2.78
Rot. Bonds5

About 2-amino-5-(3,4-dimethoxybenzoyl)-3-fluoro-4-methylbenzaldehyde

2-amino-5-(3,4-dimethoxybenzoyl)-3-fluoro-4-methylbenzaldehyde (PubChem CID 87086281) has the molecular formula C17H16FNO4 and a molecular weight of 317.32 g/mol. Its IUPAC name is 2-amino-5-(3,4-dimethoxybenzoyl)-3-fluoro-4-methylbenzaldehyde.

Molecular Properties

Compound Name2-amino-5-(3,4-dimethoxybenzoyl)-3-fluoro-4-methylbenzaldehyde
PubChem CID87086281
Molecular FormulaC17H16FNO4
Molecular Weight317.32 g/mol
Exact Mass317.11
IUPAC Name2-amino-5-(3,4-dimethoxybenzoyl)-3-fluoro-4-methylbenzaldehyde
SMILESCOc1ccc(C(=O)c2cc(C=O)c(N)c(F)c2C)cc1OC
InChIInChI=1S/C17H16FNO4/c1-9-12(6-11(8-20)16(19)15(9)18)17(21)10-4-5-13(22-2)14(7-10)23-3/h4-8H,19H2,1-3H3
InChIKeyMHGUEQWXHMFMRS-UHFFFAOYSA-N
XLogP2.78
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3,4-dimethoxybenzoyl)-3-fluoro-4-methylbenzaldehyde?
The IUPAC name of 2-amino-5-(3,4-dimethoxybenzoyl)-3-fluoro-4-methylbenzaldehyde (CID 87086281) is 2-amino-5-(3,4-dimethoxybenzoyl)-3-fluoro-4-methylbenzaldehyde.
What is the SMILES notation for 2-amino-5-(3,4-dimethoxybenzoyl)-3-fluoro-4-methylbenzaldehyde?
The canonical SMILES for 2-amino-5-(3,4-dimethoxybenzoyl)-3-fluoro-4-methylbenzaldehyde is COc1ccc(C(=O)c2cc(C=O)c(N)c(F)c2C)cc1OC.
What is the InChIKey of 2-amino-5-(3,4-dimethoxybenzoyl)-3-fluoro-4-methylbenzaldehyde?
The InChIKey is MHGUEQWXHMFMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FNO4/c1-9-12(6-11(8-20)16(19)15(9)18)17(21)10-4-5-13(22-2)14(7-10)23-3/h4-8H,19H2,1-3H3.
What are the key properties of 2-amino-5-(3,4-dimethoxybenzoyl)-3-fluoro-4-methylbenzaldehyde?
2-amino-5-(3,4-dimethoxybenzoyl)-3-fluoro-4-methylbenzaldehyde has a molecular weight of 317.32 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(3,4-dimethoxybenzoyl)-3-fluoro-4-methylbenzaldehyde is sourced from PubChem (CID 87086281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).