hexyl 5-amino-2-(4-amino-2-hexoxycarbonylphenyl)benzoate

C26H36N2O4 — CID 100954905

IUPAChexyl 5-amino-2-(4-amino-2-hexoxycarbonylphenyl)benzoate
SMILESCCCCCCOC(=O)c1cc(N)ccc1-c1ccc(N)cc1C(=O)OCCCCCC
InChIInChI=1S/C26H36N2O4/c1-3-5-7-9-15-31-25(29)23-17-19(27)11-13-21(23)22-14-12-20(28)18-24(22)26(30)32-16-10-8-6-4-2/h11-14,17-18H,3-10,15-16,27-28H2,1-2H3
InChIKeyRVOIQHPRMGFQEQ-UHFFFAOYSA-N
MW440.58 g/mol
LogP5.99
Rot. Bonds13

About hexyl 5-amino-2-(4-amino-2-hexoxycarbonylphenyl)benzoate

hexyl 5-amino-2-(4-amino-2-hexoxycarbonylphenyl)benzoate (PubChem CID 100954905) has the molecular formula C26H36N2O4 and a molecular weight of 440.58 g/mol. Its IUPAC name is hexyl 5-amino-2-(4-amino-2-hexoxycarbonylphenyl)benzoate.

Molecular Properties

Compound Namehexyl 5-amino-2-(4-amino-2-hexoxycarbonylphenyl)benzoate
PubChem CID100954905
Molecular FormulaC26H36N2O4
Molecular Weight440.58 g/mol
Exact Mass440.27
IUPAC Namehexyl 5-amino-2-(4-amino-2-hexoxycarbonylphenyl)benzoate
SMILESCCCCCCOC(=O)c1cc(N)ccc1-c1ccc(N)cc1C(=O)OCCCCCC
InChIInChI=1S/C26H36N2O4/c1-3-5-7-9-15-31-25(29)23-17-19(27)11-13-21(23)22-14-12-20(28)18-24(22)26(30)32-16-10-8-6-4-2/h11-14,17-18H,3-10,15-16,27-28H2,1-2H3
InChIKeyRVOIQHPRMGFQEQ-UHFFFAOYSA-N
XLogP5.99
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze hexyl 5-amino-2-(4-amino-2-hexoxycarbonylphenyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-amino-2-hexoxycarbonylbenzoic acid
CID 101454574
5-amino-2-octoxycarbonylbenzoic acid
CID 141472571
1-O-ethyl 2-O-hexyl 4-aminobenzene-1,2-dicarboxylate
CID 70177918
pentyl 5-amino-2-hydroxybenzoate
CID 61302134
nonyl 5-amino-2-methoxybenzoate
CID 63450276
octyl 5-amino-2-(dimethylamino)benzoate
CID 63446936
didecyl 6-[3,5-bis[[1,3-bis(decoxycarbonyl)azulen-6-yl]oxy]phenoxy]azulene-1,3-dicarboxylate
CID 101271590
nonyl 4-amino-2-fluorobenzoate
CID 63450769
hexyl 2-acetamido-5-aminobenzoate
CID 157010770
tetradecyl 4-aminobenzoate
CID 66970570
butyl 5-amino-2-[(4-aminophenyl)methyl]benzoate
CID 66717562
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868

Frequently Asked Questions

What is the IUPAC name of hexyl 5-amino-2-(4-amino-2-hexoxycarbonylphenyl)benzoate?
The IUPAC name of hexyl 5-amino-2-(4-amino-2-hexoxycarbonylphenyl)benzoate (CID 100954905) is hexyl 5-amino-2-(4-amino-2-hexoxycarbonylphenyl)benzoate.
What is the SMILES notation for hexyl 5-amino-2-(4-amino-2-hexoxycarbonylphenyl)benzoate?
The canonical SMILES for hexyl 5-amino-2-(4-amino-2-hexoxycarbonylphenyl)benzoate is CCCCCCOC(=O)c1cc(N)ccc1-c1ccc(N)cc1C(=O)OCCCCCC.
What is the InChIKey of hexyl 5-amino-2-(4-amino-2-hexoxycarbonylphenyl)benzoate?
The InChIKey is RVOIQHPRMGFQEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O4/c1-3-5-7-9-15-31-25(29)23-17-19(27)11-13-21(23)22-14-12-20(28)18-24(22)26(30)32-16-10-8-6-4-2/h11-14,17-18H,3-10,15-16,27-28H2,1-2H3.
What are the key properties of hexyl 5-amino-2-(4-amino-2-hexoxycarbonylphenyl)benzoate?
hexyl 5-amino-2-(4-amino-2-hexoxycarbonylphenyl)benzoate has a molecular weight of 440.58 g/mol, XLogP of 5.99, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 5-amino-2-(4-amino-2-hexoxycarbonylphenyl)benzoate is sourced from PubChem (CID 100954905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).