octyl 2-(3-amino-6-iminoxanthen-9-yl)benzoate

C28H30N2O3 — CID 11576575

IUPACoctyl 2-(3-amino-6-iminoxanthen-9-yl)benzoate
SMILES[H]/N=c1\ccc2c(-c3ccccc3C(=O)OCCCCCCCC)c3ccc(N)cc3oc-2c1
InChIInChI=1S/C28H30N2O3/c1-2-3-4-5-6-9-16-32-28(31)22-11-8-7-10-21(22)27-23-14-12-19(29)17-25(23)33-26-18-20(30)13-15-24(26)27/h7-8,10-15,17-18,29H,2-6,9,16,30H2,1H3/b29-19+
InChIKeyBGKUCJZNOISCLC-VUTHCHCSSA-N
MW442.56 g/mol
LogP6.78
Rot. Bonds9

About octyl 2-(3-amino-6-iminoxanthen-9-yl)benzoate

octyl 2-(3-amino-6-iminoxanthen-9-yl)benzoate (PubChem CID 11576575) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is octyl 2-(3-amino-6-iminoxanthen-9-yl)benzoate.

Molecular Properties

Compound Nameoctyl 2-(3-amino-6-iminoxanthen-9-yl)benzoate
PubChem CID11576575
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Nameoctyl 2-(3-amino-6-iminoxanthen-9-yl)benzoate
SMILES[H]/N=c1\ccc2c(-c3ccccc3C(=O)OCCCCCCCC)c3ccc(N)cc3oc-2c1
InChIInChI=1S/C28H30N2O3/c1-2-3-4-5-6-9-16-32-28(31)22-11-8-7-10-21(22)27-23-14-12-19(29)17-25(23)33-26-18-20(30)13-15-24(26)27/h7-8,10-15,17-18,29H,2-6,9,16,30H2,1H3/b29-19+
InChIKeyBGKUCJZNOISCLC-VUTHCHCSSA-N
XLogP6.78
TPSA89.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

octadec-9-enyl 2-[3-[(Z)-octadec-9-enoxy]-6-oxoxanthen-9-yl]benzoate
CID 174933699
octadecyl 2-(2-chloro-3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 102072766
2-(3-amino-6-iminoxanthen-9-yl)-5-propan-2-ylbenzoic acid
CID 130353463
2-(3-amino-6-iminoxanthen-9-yl)-N-[2-oxo-2-[[4-(propylaminocarbamoyl)phenyl]methylamino]ethyl]benzamide
CID 139488824
[(Z)-octadec-9-enyl] 2-(3-octadecan-9-yloxy-6-oxoxanthen-9-yl)benzoate
CID 175108570
hexyl 5-amino-2-(4-amino-2-hexoxycarbonylphenyl)benzoate
CID 100954905
methyl 2-(10-amino-1-iminobenzo[c]xanthen-7-yl)benzoate;methyl 2-(10-imino-1-methoxybenzo[c]xanthen-7-yl)benzoate
CID 157252474
butyl 2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;hydrochloride
CID 68796811
2-(3-amino-6-iminoxanthen-9-yl)-4-(3-methyl-2-oxobutyl)benzoic acid
CID 166713132
[6-(diethylamino)-9-[2-(5-methoxypentoxycarbonyl)phenyl]xanthen-3-ylidene]-diethylazanium
CID 121288265
3-(3-amino-6-iminoxanthen-9-yl)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-4-(trifluoromethyl)benzamide
CID 162559530
ethyl 5-amino-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 2907692

Frequently Asked Questions

What is the IUPAC name of octyl 2-(3-amino-6-iminoxanthen-9-yl)benzoate?
The IUPAC name of octyl 2-(3-amino-6-iminoxanthen-9-yl)benzoate (CID 11576575) is octyl 2-(3-amino-6-iminoxanthen-9-yl)benzoate.
What is the SMILES notation for octyl 2-(3-amino-6-iminoxanthen-9-yl)benzoate?
The canonical SMILES for octyl 2-(3-amino-6-iminoxanthen-9-yl)benzoate is [H]/N=c1\ccc2c(-c3ccccc3C(=O)OCCCCCCCC)c3ccc(N)cc3oc-2c1.
What is the InChIKey of octyl 2-(3-amino-6-iminoxanthen-9-yl)benzoate?
The InChIKey is BGKUCJZNOISCLC-VUTHCHCSSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-2-3-4-5-6-9-16-32-28(31)22-11-8-7-10-21(22)27-23-14-12-19(29)17-25(23)33-26-18-20(30)13-15-24(26)27/h7-8,10-15,17-18,29H,2-6,9,16,30H2,1H3/b29-19+.
What are the key properties of octyl 2-(3-amino-6-iminoxanthen-9-yl)benzoate?
octyl 2-(3-amino-6-iminoxanthen-9-yl)benzoate has a molecular weight of 442.56 g/mol, XLogP of 6.78, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 2-(3-amino-6-iminoxanthen-9-yl)benzoate is sourced from PubChem (CID 11576575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).