3-amino-5-(4-octoxybenzoyl)-2H-1,4-benzodioxine-3-carboxylic acid

C24H29NO6 — CID 152633950

IUPAC3-amino-5-(4-octoxybenzoyl)-2H-1,4-benzodioxine-3-carboxylic acid
SMILESCCCCCCCCOc1ccc(C(=O)c2cccc3c2OC(N)(C(=O)O)CO3)cc1
InChIInChI=1S/C24H29NO6/c1-2-3-4-5-6-7-15-29-18-13-11-17(12-14-18)21(26)19-9-8-10-20-22(19)31-24(25,16-30-20)23(27)28/h8-14H,2-7,15-16,25H2,1H3,(H,27,28)
InChIKeyZECWVKCLSHIVTN-UHFFFAOYSA-N
MW427.50 g/mol
LogP4.17
Rot. Bonds11

About 3-amino-5-(4-octoxybenzoyl)-2H-1,4-benzodioxine-3-carboxylic acid

3-amino-5-(4-octoxybenzoyl)-2H-1,4-benzodioxine-3-carboxylic acid (PubChem CID 152633950) has the molecular formula C24H29NO6 and a molecular weight of 427.50 g/mol. Its IUPAC name is 3-amino-5-(4-octoxybenzoyl)-2H-1,4-benzodioxine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-5-(4-octoxybenzoyl)-2H-1,4-benzodioxine-3-carboxylic acid
PubChem CID152633950
Molecular FormulaC24H29NO6
Molecular Weight427.50 g/mol
Exact Mass427.20
IUPAC Name3-amino-5-(4-octoxybenzoyl)-2H-1,4-benzodioxine-3-carboxylic acid
SMILESCCCCCCCCOc1ccc(C(=O)c2cccc3c2OC(N)(C(=O)O)CO3)cc1
InChIInChI=1S/C24H29NO6/c1-2-3-4-5-6-7-15-29-18-13-11-17(12-14-18)21(26)19-9-8-10-20-22(19)31-24(25,16-30-20)23(27)28/h8-14H,2-7,15-16,25H2,1H3,(H,27,28)
InChIKeyZECWVKCLSHIVTN-UHFFFAOYSA-N
XLogP4.17
TPSA108.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-(4-nitrobutoxy)phenyl]methanone
CID 151977503
[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-[(E)-hept-1-enoxy]phenyl]methanone
CID 154033503
[3-amino-3-(2H-tetrazol-5-yl)-2H-1,4-benzodioxin-5-yl]-[4-(3,7-dimethyloctoxy)phenyl]methanone
CID 67659510
(2,6-dimethylphenyl)-(4-dodecoxyphenyl)methanone
CID 90192160
ethyl 3-(4-octadecoxyphenyl)-3-oxopropanoate
CID 21470678
ethane;4-octoxybenzoic acid
CID 144740890
3-(4-hexoxyphenyl)-3-oxopropanoic acid
CID 170886905
[4-[hydroxy(phenyl)methyl]phenyl]-(4-octoxyphenyl)methanone
CID 57009230
(3-bromo-2-fluorophenyl)-(4-butoxyphenyl)methanone
CID 106647389
[4-[3-[methyl(octadecyl)amino]propoxy]phenyl]-phenylmethanone
CID 118461102
(4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone
CID 21448860
(4-butoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 67726812

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(4-octoxybenzoyl)-2H-1,4-benzodioxine-3-carboxylic acid?
The IUPAC name of 3-amino-5-(4-octoxybenzoyl)-2H-1,4-benzodioxine-3-carboxylic acid (CID 152633950) is 3-amino-5-(4-octoxybenzoyl)-2H-1,4-benzodioxine-3-carboxylic acid.
What is the SMILES notation for 3-amino-5-(4-octoxybenzoyl)-2H-1,4-benzodioxine-3-carboxylic acid?
The canonical SMILES for 3-amino-5-(4-octoxybenzoyl)-2H-1,4-benzodioxine-3-carboxylic acid is CCCCCCCCOc1ccc(C(=O)c2cccc3c2OC(N)(C(=O)O)CO3)cc1.
What is the InChIKey of 3-amino-5-(4-octoxybenzoyl)-2H-1,4-benzodioxine-3-carboxylic acid?
The InChIKey is ZECWVKCLSHIVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO6/c1-2-3-4-5-6-7-15-29-18-13-11-17(12-14-18)21(26)19-9-8-10-20-22(19)31-24(25,16-30-20)23(27)28/h8-14H,2-7,15-16,25H2,1H3,(H,27,28).
What are the key properties of 3-amino-5-(4-octoxybenzoyl)-2H-1,4-benzodioxine-3-carboxylic acid?
3-amino-5-(4-octoxybenzoyl)-2H-1,4-benzodioxine-3-carboxylic acid has a molecular weight of 427.50 g/mol, XLogP of 4.17, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(4-octoxybenzoyl)-2H-1,4-benzodioxine-3-carboxylic acid is sourced from PubChem (CID 152633950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).