(2-aminobenzoyl) 3,4-dimethoxybenzoate

C16H15NO5 — CID 122177181

IUPAC(2-aminobenzoyl) 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OC(=O)c2ccccc2N)cc1OC
InChIInChI=1S/C16H15NO5/c1-20-13-8-7-10(9-14(13)21-2)15(18)22-16(19)11-5-3-4-6-12(11)17/h3-9H,17H2,1-2H3
InChIKeyIQORIDUUJWCWML-UHFFFAOYSA-N
MW301.30 g/mol
LogP2.28
Rot. Bonds4

About (2-aminobenzoyl) 3,4-dimethoxybenzoate

(2-aminobenzoyl) 3,4-dimethoxybenzoate (PubChem CID 122177181) has the molecular formula C16H15NO5 and a molecular weight of 301.30 g/mol. Its IUPAC name is (2-aminobenzoyl) 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name(2-aminobenzoyl) 3,4-dimethoxybenzoate
PubChem CID122177181
Molecular FormulaC16H15NO5
Molecular Weight301.30 g/mol
Exact Mass301.10
IUPAC Name(2-aminobenzoyl) 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OC(=O)c2ccccc2N)cc1OC
InChIInChI=1S/C16H15NO5/c1-20-13-8-7-10(9-14(13)21-2)15(18)22-16(19)11-5-3-4-6-12(11)17/h3-9H,17H2,1-2H3
InChIKeyIQORIDUUJWCWML-UHFFFAOYSA-N
XLogP2.28
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-(2-aminophenoxy)-3-methoxybenzoic acid
CID 69280746
[(E)-[amino-(2-methylphenyl)methylidene]amino] 3,4-dimethoxybenzoate
CID 6106202
2-(2-aminophenoxy)-1-(3,4-dimethoxyphenyl)propan-1-one
CID 46307410
1-[2-(3,4-dimethoxybenzoyl)phenyl]ethanone
CID 102341182
[[amino(phenyl)methylidene]amino] 3,4-dimethoxybenzoate
CID 2213299
pyridin-2-yl 3,4-dimethoxybenzoate
CID 35206042
methyl 4-amino-3-methoxybenzoate
CID 602411
methylsulfanylmethyl 3,4-dimethoxybenzoate
CID 70677984
(2-chlorophenyl) 3,4-dimethoxybenzoate
CID 19181520
[[amino-(3,4-dimethoxyphenyl)methylidene]amino] 2-fluorobenzoate
CID 2942074
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-fluorobenzoate
CID 2511319
2-(2-aminophenoxy)-1-(3,4-dimethoxyphenyl)butan-1-one
CID 46307411

Frequently Asked Questions

What is the IUPAC name of (2-aminobenzoyl) 3,4-dimethoxybenzoate?
The IUPAC name of (2-aminobenzoyl) 3,4-dimethoxybenzoate (CID 122177181) is (2-aminobenzoyl) 3,4-dimethoxybenzoate.
What is the SMILES notation for (2-aminobenzoyl) 3,4-dimethoxybenzoate?
The canonical SMILES for (2-aminobenzoyl) 3,4-dimethoxybenzoate is COc1ccc(C(=O)OC(=O)c2ccccc2N)cc1OC.
What is the InChIKey of (2-aminobenzoyl) 3,4-dimethoxybenzoate?
The InChIKey is IQORIDUUJWCWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO5/c1-20-13-8-7-10(9-14(13)21-2)15(18)22-16(19)11-5-3-4-6-12(11)17/h3-9H,17H2,1-2H3.
What are the key properties of (2-aminobenzoyl) 3,4-dimethoxybenzoate?
(2-aminobenzoyl) 3,4-dimethoxybenzoate has a molecular weight of 301.30 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminobenzoyl) 3,4-dimethoxybenzoate is sourced from PubChem (CID 122177181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).