[4-[4-(3,4-dibutoxybenzoyl)oxy-3-nitrophenyl]phenyl] 3,4-dibutoxybenzoate

C42H49NO10 — CID 102148966

IUPAC[4-[4-(3,4-dibutoxybenzoyl)oxy-3-nitrophenyl]phenyl] 3,4-dibutoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OC(=O)c4ccc(OCCCC)c(OCCCC)c4)c([N+](=O)[O-])c3)cc2)cc1OCCCC
InChIInChI=1S/C42H49NO10/c1-5-9-23-48-37-21-16-32(28-39(37)50-25-11-7-3)41(44)52-34-18-13-30(14-19-34)31-15-20-36(35(27-31)43(46)47)53-42(45)33-17-22-38(49-24-10-6-2)40(29-33)51-26-12-8-4/h13-22,27-29H,5-12,23-26H2,1-4H3
InChIKeyCIZCTOHMEUYJAB-UHFFFAOYSA-N
MW727.85 g/mol
LogP10.42
Rot. Bonds22

About [4-[4-(3,4-dibutoxybenzoyl)oxy-3-nitrophenyl]phenyl] 3,4-dibutoxybenzoate

[4-[4-(3,4-dibutoxybenzoyl)oxy-3-nitrophenyl]phenyl] 3,4-dibutoxybenzoate (PubChem CID 102148966) has the molecular formula C42H49NO10 and a molecular weight of 727.85 g/mol. Its IUPAC name is [4-[4-(3,4-dibutoxybenzoyl)oxy-3-nitrophenyl]phenyl] 3,4-dibutoxybenzoate.

Molecular Properties

Compound Name[4-[4-(3,4-dibutoxybenzoyl)oxy-3-nitrophenyl]phenyl] 3,4-dibutoxybenzoate
PubChem CID102148966
Molecular FormulaC42H49NO10
Molecular Weight727.85 g/mol
Exact Mass727.34
IUPAC Name[4-[4-(3,4-dibutoxybenzoyl)oxy-3-nitrophenyl]phenyl] 3,4-dibutoxybenzoate
SMILESCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OC(=O)c4ccc(OCCCC)c(OCCCC)c4)c([N+](=O)[O-])c3)cc2)cc1OCCCC
InChIInChI=1S/C42H49NO10/c1-5-9-23-48-37-21-16-32(28-39(37)50-25-11-7-3)41(44)52-34-18-13-30(14-19-34)31-15-20-36(35(27-31)43(46)47)53-42(45)33-17-22-38(49-24-10-6-2)40(29-33)51-26-12-8-4/h13-22,27-29H,5-12,23-26H2,1-4H3
InChIKeyCIZCTOHMEUYJAB-UHFFFAOYSA-N
XLogP10.42
TPSA132.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.85
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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-methoxy-2-nitrophenyl) 4-butoxy-3-methoxybenzoate
CID 55340600
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CID 19809937
[4-(4-hexoxyphenyl)-2-nitrophenyl] 4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
CID 19809881
[4-(4-hexoxyphenyl)-2-nitrophenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 19809902
[4-[4-(2-methylhexan-2-yloxy)-3-nitrophenyl]phenyl] 4-methylbenzoate
CID 58240518
4-(3-nitro-4-tridecoxyphenyl)benzoic acid
CID 102475920
bis[4-(3,4-didecoxybenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
CID 102070228
[4-[4-(3,3-dimethylbutoxy)-3-nitrophenyl]phenyl] benzoate
CID 67203637
[4-(4-ethoxyphenyl)-2-nitrophenyl] 4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 67914651
[4-(4-ethoxyphenyl)-2-nitrophenyl] 4-[5-(2-methylprop-2-enoyloxy)pentoxy]benzoate
CID 19809949
12-[4-[4-(4-ethoxyphenyl)-2-nitrophenoxy]carbonylphenoxy]-2-methylidenedodecanoic acid
CID 54400125
[4-(4-cyanophenyl)phenyl] 3,4-dihexoxybenzoate
CID 102384256

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3,4-dibutoxybenzoyl)oxy-3-nitrophenyl]phenyl] 3,4-dibutoxybenzoate?
The IUPAC name of [4-[4-(3,4-dibutoxybenzoyl)oxy-3-nitrophenyl]phenyl] 3,4-dibutoxybenzoate (CID 102148966) is [4-[4-(3,4-dibutoxybenzoyl)oxy-3-nitrophenyl]phenyl] 3,4-dibutoxybenzoate.
What is the SMILES notation for [4-[4-(3,4-dibutoxybenzoyl)oxy-3-nitrophenyl]phenyl] 3,4-dibutoxybenzoate?
The canonical SMILES for [4-[4-(3,4-dibutoxybenzoyl)oxy-3-nitrophenyl]phenyl] 3,4-dibutoxybenzoate is CCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OC(=O)c4ccc(OCCCC)c(OCCCC)c4)c([N+](=O)[O-])c3)cc2)cc1OCCCC.
What is the InChIKey of [4-[4-(3,4-dibutoxybenzoyl)oxy-3-nitrophenyl]phenyl] 3,4-dibutoxybenzoate?
The InChIKey is CIZCTOHMEUYJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49NO10/c1-5-9-23-48-37-21-16-32(28-39(37)50-25-11-7-3)41(44)52-34-18-13-30(14-19-34)31-15-20-36(35(27-31)43(46)47)53-42(45)33-17-22-38(49-24-10-6-2)40(29-33)51-26-12-8-4/h13-22,27-29H,5-12,23-26H2,1-4H3.
What are the key properties of [4-[4-(3,4-dibutoxybenzoyl)oxy-3-nitrophenyl]phenyl] 3,4-dibutoxybenzoate?
[4-[4-(3,4-dibutoxybenzoyl)oxy-3-nitrophenyl]phenyl] 3,4-dibutoxybenzoate has a molecular weight of 727.85 g/mol, XLogP of 10.42, 22 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3,4-dibutoxybenzoyl)oxy-3-nitrophenyl]phenyl] 3,4-dibutoxybenzoate is sourced from PubChem (CID 102148966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).