[8-(4-hexoxybenzoyl)oxy-4,5-dinitro-9,10-dioxoanthracen-1-yl] 4-hexoxybenzoate

C40H38N2O12 — CID 102169454

IUPAC[8-(4-hexoxybenzoyl)oxy-4,5-dinitro-9,10-dioxoanthracen-1-yl] 4-hexoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)Oc2ccc([N+](=O)[O-])c3c2C(=O)c2c(OC(=O)c4ccc(OCCCCCC)cc4)ccc([N+](=O)[O-])c2C3=O)cc1
InChIInChI=1S/C40H38N2O12/c1-3-5-7-9-23-51-27-15-11-25(12-16-27)39(45)53-31-21-19-29(41(47)48)33-35(31)38(44)36-32(22-20-30(42(49)50)34(36)37(33)43)54-40(46)26-13-17-28(18-14-26)52-24-10-8-6-4-2/h11-22H,3-10,23-24H2,1-2H3
InChIKeyNNYRNBQSHKEBBF-UHFFFAOYSA-N
MW738.75 g/mol
LogP8.64
Rot. Bonds18

About [8-(4-hexoxybenzoyl)oxy-4,5-dinitro-9,10-dioxoanthracen-1-yl] 4-hexoxybenzoate

[8-(4-hexoxybenzoyl)oxy-4,5-dinitro-9,10-dioxoanthracen-1-yl] 4-hexoxybenzoate (PubChem CID 102169454) has the molecular formula C40H38N2O12 and a molecular weight of 738.75 g/mol. Its IUPAC name is [8-(4-hexoxybenzoyl)oxy-4,5-dinitro-9,10-dioxoanthracen-1-yl] 4-hexoxybenzoate.

Molecular Properties

Compound Name[8-(4-hexoxybenzoyl)oxy-4,5-dinitro-9,10-dioxoanthracen-1-yl] 4-hexoxybenzoate
PubChem CID102169454
Molecular FormulaC40H38N2O12
Molecular Weight738.75 g/mol
Exact Mass738.24
IUPAC Name[8-(4-hexoxybenzoyl)oxy-4,5-dinitro-9,10-dioxoanthracen-1-yl] 4-hexoxybenzoate
SMILESCCCCCCOc1ccc(C(=O)Oc2ccc([N+](=O)[O-])c3c2C(=O)c2c(OC(=O)c4ccc(OCCCCCC)cc4)ccc([N+](=O)[O-])c2C3=O)cc1
InChIInChI=1S/C40H38N2O12/c1-3-5-7-9-23-51-27-15-11-25(12-16-27)39(45)53-31-21-19-29(41(47)48)33-35(31)38(44)36-32(22-20-30(42(49)50)34(36)37(33)43)54-40(46)26-13-17-28(18-14-26)52-24-10-8-6-4-2/h11-22H,3-10,23-24H2,1-2H3
InChIKeyNNYRNBQSHKEBBF-UHFFFAOYSA-N
XLogP8.64
TPSA191.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.75
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-dodecoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-dodecoxybenzoate
CID 14342883
[2-nitro-4-[(E)-3-(4-pentoxyphenyl)prop-2-enoyl]phenyl] 4-octadecoxybenzoate
CID 132573588
(2,3-difluoro-4-heptoxyphenyl) 4-hexoxybenzoate
CID 19103799
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
[4-(4-hexoxyphenyl)-2-nitrophenyl] 4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
CID 19809881
[2-nitro-4-(4-pentoxyphenyl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 19809937

Frequently Asked Questions

What is the IUPAC name of [8-(4-hexoxybenzoyl)oxy-4,5-dinitro-9,10-dioxoanthracen-1-yl] 4-hexoxybenzoate?
The IUPAC name of [8-(4-hexoxybenzoyl)oxy-4,5-dinitro-9,10-dioxoanthracen-1-yl] 4-hexoxybenzoate (CID 102169454) is [8-(4-hexoxybenzoyl)oxy-4,5-dinitro-9,10-dioxoanthracen-1-yl] 4-hexoxybenzoate.
What is the SMILES notation for [8-(4-hexoxybenzoyl)oxy-4,5-dinitro-9,10-dioxoanthracen-1-yl] 4-hexoxybenzoate?
The canonical SMILES for [8-(4-hexoxybenzoyl)oxy-4,5-dinitro-9,10-dioxoanthracen-1-yl] 4-hexoxybenzoate is CCCCCCOc1ccc(C(=O)Oc2ccc([N+](=O)[O-])c3c2C(=O)c2c(OC(=O)c4ccc(OCCCCCC)cc4)ccc([N+](=O)[O-])c2C3=O)cc1.
What is the InChIKey of [8-(4-hexoxybenzoyl)oxy-4,5-dinitro-9,10-dioxoanthracen-1-yl] 4-hexoxybenzoate?
The InChIKey is NNYRNBQSHKEBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N2O12/c1-3-5-7-9-23-51-27-15-11-25(12-16-27)39(45)53-31-21-19-29(41(47)48)33-35(31)38(44)36-32(22-20-30(42(49)50)34(36)37(33)43)54-40(46)26-13-17-28(18-14-26)52-24-10-8-6-4-2/h11-22H,3-10,23-24H2,1-2H3.
What are the key properties of [8-(4-hexoxybenzoyl)oxy-4,5-dinitro-9,10-dioxoanthracen-1-yl] 4-hexoxybenzoate?
[8-(4-hexoxybenzoyl)oxy-4,5-dinitro-9,10-dioxoanthracen-1-yl] 4-hexoxybenzoate has a molecular weight of 738.75 g/mol, XLogP of 8.64, 18 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(4-hexoxybenzoyl)oxy-4,5-dinitro-9,10-dioxoanthracen-1-yl] 4-hexoxybenzoate is sourced from PubChem (CID 102169454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).