[3-cyclohexyl-4-[4-(4-nitrophenoxy)benzoyl]oxyphenyl] 4-(4-nitrophenoxy)benzoate

C38H30N2O10 — CID 46494976

IUPAC[3-cyclohexyl-4-[4-(4-nitrophenoxy)benzoyl]oxyphenyl] 4-(4-nitrophenoxy)benzoate
SMILESO=C(Oc1ccc(OC(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)c(C2CCCCC2)c1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C38H30N2O10/c41-37(26-6-14-30(15-7-26)47-32-18-10-28(11-19-32)39(43)44)49-34-22-23-36(35(24-34)25-4-2-1-3-5-25)50-38(42)27-8-16-31(17-9-27)48-33-20-12-29(13-21-33)40(45)46/h6-25H,1-5H2
InChIKeyZQLLUXJABBNPRO-UHFFFAOYSA-N
MW674.66 g/mol
LogP9.57
Rot. Bonds11

About [3-cyclohexyl-4-[4-(4-nitrophenoxy)benzoyl]oxyphenyl] 4-(4-nitrophenoxy)benzoate

[3-cyclohexyl-4-[4-(4-nitrophenoxy)benzoyl]oxyphenyl] 4-(4-nitrophenoxy)benzoate (PubChem CID 46494976) has the molecular formula C38H30N2O10 and a molecular weight of 674.66 g/mol. Its IUPAC name is [3-cyclohexyl-4-[4-(4-nitrophenoxy)benzoyl]oxyphenyl] 4-(4-nitrophenoxy)benzoate.

Molecular Properties

Compound Name[3-cyclohexyl-4-[4-(4-nitrophenoxy)benzoyl]oxyphenyl] 4-(4-nitrophenoxy)benzoate
PubChem CID46494976
Molecular FormulaC38H30N2O10
Molecular Weight674.66 g/mol
Exact Mass674.19
IUPAC Name[3-cyclohexyl-4-[4-(4-nitrophenoxy)benzoyl]oxyphenyl] 4-(4-nitrophenoxy)benzoate
SMILESO=C(Oc1ccc(OC(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)c(C2CCCCC2)c1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C38H30N2O10/c41-37(26-6-14-30(15-7-26)47-32-18-10-28(11-19-32)39(43)44)49-34-22-23-36(35(24-34)25-4-2-1-3-5-25)50-38(42)27-8-16-31(17-9-27)48-33-20-12-29(13-21-33)40(45)46/h6-25H,1-5H2
InChIKeyZQLLUXJABBNPRO-UHFFFAOYSA-N
XLogP9.57
TPSA157.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.66
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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-cyclohexylphenyl) 4-nitrobenzoate
CID 806409
[3-cyclohexyl-4-(3-methoxybenzoyl)oxyphenyl] 3-methoxybenzoate
CID 2831606
[3,6,7,10,11-pentakis[(4-nitrobenzoyl)oxy]triphenylen-2-yl] 4-nitrobenzoate
CID 100977901
(4-nitrophenyl) 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 2291942
[4-[4-(4-nitrobenzoyl)phenoxy]phenyl]-(4-nitrophenyl)methanone
CID 14344371
[3-(4-nitrophenoxy)phenyl] 4-[(4-bromophenoxy)methyl]benzoate
CID 126183778
[3-(4-nitrophenoxy)phenyl] 4-[(4-methylphenoxy)methyl]benzoate
CID 126186558
(2,4-dibromophenyl) 4-nitrobenzoate
CID 1378798
[2,4-di(cyclooctyl)phenyl] 3,5-di(cyclooctyl)-4-hydroxybenzoate
CID 21424395
(4-nitrophenyl) 4-phenylbenzoate
CID 788881
(4-benzoylphenyl) 4-nitrobenzoate
CID 2678928
[4-(hydroxyiminomethyl)phenyl] 4-nitrobenzoate
CID 23822226

Frequently Asked Questions

What is the IUPAC name of [3-cyclohexyl-4-[4-(4-nitrophenoxy)benzoyl]oxyphenyl] 4-(4-nitrophenoxy)benzoate?
The IUPAC name of [3-cyclohexyl-4-[4-(4-nitrophenoxy)benzoyl]oxyphenyl] 4-(4-nitrophenoxy)benzoate (CID 46494976) is [3-cyclohexyl-4-[4-(4-nitrophenoxy)benzoyl]oxyphenyl] 4-(4-nitrophenoxy)benzoate.
What is the SMILES notation for [3-cyclohexyl-4-[4-(4-nitrophenoxy)benzoyl]oxyphenyl] 4-(4-nitrophenoxy)benzoate?
The canonical SMILES for [3-cyclohexyl-4-[4-(4-nitrophenoxy)benzoyl]oxyphenyl] 4-(4-nitrophenoxy)benzoate is O=C(Oc1ccc(OC(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)c(C2CCCCC2)c1)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of [3-cyclohexyl-4-[4-(4-nitrophenoxy)benzoyl]oxyphenyl] 4-(4-nitrophenoxy)benzoate?
The InChIKey is ZQLLUXJABBNPRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30N2O10/c41-37(26-6-14-30(15-7-26)47-32-18-10-28(11-19-32)39(43)44)49-34-22-23-36(35(24-34)25-4-2-1-3-5-25)50-38(42)27-8-16-31(17-9-27)48-33-20-12-29(13-21-33)40(45)46/h6-25H,1-5H2.
What are the key properties of [3-cyclohexyl-4-[4-(4-nitrophenoxy)benzoyl]oxyphenyl] 4-(4-nitrophenoxy)benzoate?
[3-cyclohexyl-4-[4-(4-nitrophenoxy)benzoyl]oxyphenyl] 4-(4-nitrophenoxy)benzoate has a molecular weight of 674.66 g/mol, XLogP of 9.57, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyclohexyl-4-[4-(4-nitrophenoxy)benzoyl]oxyphenyl] 4-(4-nitrophenoxy)benzoate is sourced from PubChem (CID 46494976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).