[4-[4-[4-[4-[(2,5-dimethoxy-4-propoxybenzoyl)amino]benzoyl]oxyphenoxy]carbonyloxyphenoxy]carbonylphenyl] 2,5-dimethoxy-4-propoxybenzoate

C51H47NO16 — CID 89315019

IUPAC[4-[4-[4-[4-[(2,5-dimethoxy-4-propoxybenzoyl)amino]benzoyl]oxyphenoxy]carbonyloxyphenoxy]carbonylphenyl] 2,5-dimethoxy-4-propoxybenzoate
SMILESCCCOc1cc(OC)c(C(=O)Nc2ccc(C(=O)Oc3ccc(OC(=O)Oc4ccc(OC(=O)c5ccc(OC(=O)c6cc(OC)c(OCCC)cc6OC)cc5)cc4)cc3)cc2)cc1OC
InChIInChI=1S/C51H47NO16/c1-7-25-62-45-29-41(58-3)39(27-43(45)60-5)47(53)52-33-13-9-31(10-14-33)48(54)64-35-17-21-37(22-18-35)67-51(57)68-38-23-19-36(20-24-38)65-49(55)32-11-15-34(16-12-32)66-50(56)40-28-44(61-6)46(63-26-8-2)30-42(40)59-4/h9-24,27-30H,7-8,25-26H2,1-6H3,(H,52,53)
InChIKeyVMQLOIJLXPUMGI-UHFFFAOYSA-N
MW929.93 g/mol
LogP9.79
Rot. Bonds20

About [4-[4-[4-[4-[(2,5-dimethoxy-4-propoxybenzoyl)amino]benzoyl]oxyphenoxy]carbonyloxyphenoxy]carbonylphenyl] 2,5-dimethoxy-4-propoxybenzoate

[4-[4-[4-[4-[(2,5-dimethoxy-4-propoxybenzoyl)amino]benzoyl]oxyphenoxy]carbonyloxyphenoxy]carbonylphenyl] 2,5-dimethoxy-4-propoxybenzoate (PubChem CID 89315019) has the molecular formula C51H47NO16 and a molecular weight of 929.93 g/mol. Its IUPAC name is [4-[4-[4-[4-[(2,5-dimethoxy-4-propoxybenzoyl)amino]benzoyl]oxyphenoxy]carbonyloxyphenoxy]carbonylphenyl] 2,5-dimethoxy-4-propoxybenzoate.

Molecular Properties

Compound Name[4-[4-[4-[4-[(2,5-dimethoxy-4-propoxybenzoyl)amino]benzoyl]oxyphenoxy]carbonyloxyphenoxy]carbonylphenyl] 2,5-dimethoxy-4-propoxybenzoate
PubChem CID89315019
Molecular FormulaC51H47NO16
Molecular Weight929.93 g/mol
Exact Mass929.29
IUPAC Name[4-[4-[4-[4-[(2,5-dimethoxy-4-propoxybenzoyl)amino]benzoyl]oxyphenoxy]carbonyloxyphenoxy]carbonylphenyl] 2,5-dimethoxy-4-propoxybenzoate
SMILESCCCOc1cc(OC)c(C(=O)Nc2ccc(C(=O)Oc3ccc(OC(=O)Oc4ccc(OC(=O)c5ccc(OC(=O)c6cc(OC)c(OCCC)cc6OC)cc5)cc4)cc3)cc2)cc1OC
InChIInChI=1S/C51H47NO16/c1-7-25-62-45-29-41(58-3)39(27-43(45)60-5)47(53)52-33-13-9-31(10-14-33)48(54)64-35-17-21-37(22-18-35)67-51(57)68-38-23-19-36(20-24-38)65-49(55)32-11-15-34(16-12-32)66-50(56)40-28-44(61-6)46(63-26-8-2)30-42(40)59-4/h9-24,27-30H,7-8,25-26H2,1-6H3,(H,52,53)
InChIKeyVMQLOIJLXPUMGI-UHFFFAOYSA-N
XLogP9.79
TPSA198.91 Ų
H-Bond Donors1
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.93
LogP ≤ 59.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethoxyphenyl)-2,4,5-trimethoxybenzamide
CID 912703
[2-methoxy-4-[[4-[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]oxyphenyl]carbamoyl]phenyl] 2,4,6-trimethoxybenzoate
CID 59722337
methane;[4-[4-[4-[4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-trimethoxybenzoate
CID 159446453
propyl 4-[(3-methoxynaphthalene-2-carbonyl)amino]benzoate
CID 2292301
[4-[(4-methoxyphenyl)carbamoyl]phenyl] 3,4-dimethoxybenzoate
CID 19181553
butyl 4-[(3-methoxynaphthalene-2-carbonyl)amino]benzoate
CID 43909390
2,4,5-trimethoxy-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 4793592
[4-[4-[4-[4-[4-(2,5-dimethoxy-4-phenylmethoxybenzoyl)oxyphenyl]benzoyl]oxyphenoxy]carbonylphenyl]phenyl] 2,5-dimethoxy-4-phenylmethoxybenzoate
CID 59769008
2,4,5-trimethoxy-N-[4-(2-methylprop-2-enoxy)phenyl]benzamide
CID 131949452
N-(4-butylphenyl)-2,4,5-trimethoxybenzamide
CID 9442098
[4-[(4-chlorophenyl)carbamoyl]phenyl] (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 19185014
N-(3-amino-4-methoxyphenyl)-3,4-dipropoxybenzamide
CID 119420223

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[4-[(2,5-dimethoxy-4-propoxybenzoyl)amino]benzoyl]oxyphenoxy]carbonyloxyphenoxy]carbonylphenyl] 2,5-dimethoxy-4-propoxybenzoate?
The IUPAC name of [4-[4-[4-[4-[(2,5-dimethoxy-4-propoxybenzoyl)amino]benzoyl]oxyphenoxy]carbonyloxyphenoxy]carbonylphenyl] 2,5-dimethoxy-4-propoxybenzoate (CID 89315019) is [4-[4-[4-[4-[(2,5-dimethoxy-4-propoxybenzoyl)amino]benzoyl]oxyphenoxy]carbonyloxyphenoxy]carbonylphenyl] 2,5-dimethoxy-4-propoxybenzoate.
What is the SMILES notation for [4-[4-[4-[4-[(2,5-dimethoxy-4-propoxybenzoyl)amino]benzoyl]oxyphenoxy]carbonyloxyphenoxy]carbonylphenyl] 2,5-dimethoxy-4-propoxybenzoate?
The canonical SMILES for [4-[4-[4-[4-[(2,5-dimethoxy-4-propoxybenzoyl)amino]benzoyl]oxyphenoxy]carbonyloxyphenoxy]carbonylphenyl] 2,5-dimethoxy-4-propoxybenzoate is CCCOc1cc(OC)c(C(=O)Nc2ccc(C(=O)Oc3ccc(OC(=O)Oc4ccc(OC(=O)c5ccc(OC(=O)c6cc(OC)c(OCCC)cc6OC)cc5)cc4)cc3)cc2)cc1OC.
What is the InChIKey of [4-[4-[4-[4-[(2,5-dimethoxy-4-propoxybenzoyl)amino]benzoyl]oxyphenoxy]carbonyloxyphenoxy]carbonylphenyl] 2,5-dimethoxy-4-propoxybenzoate?
The InChIKey is VMQLOIJLXPUMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H47NO16/c1-7-25-62-45-29-41(58-3)39(27-43(45)60-5)47(53)52-33-13-9-31(10-14-33)48(54)64-35-17-21-37(22-18-35)67-51(57)68-38-23-19-36(20-24-38)65-49(55)32-11-15-34(16-12-32)66-50(56)40-28-44(61-6)46(63-26-8-2)30-42(40)59-4/h9-24,27-30H,7-8,25-26H2,1-6H3,(H,52,53).
What are the key properties of [4-[4-[4-[4-[(2,5-dimethoxy-4-propoxybenzoyl)amino]benzoyl]oxyphenoxy]carbonyloxyphenoxy]carbonylphenyl] 2,5-dimethoxy-4-propoxybenzoate?
[4-[4-[4-[4-[(2,5-dimethoxy-4-propoxybenzoyl)amino]benzoyl]oxyphenoxy]carbonyloxyphenoxy]carbonylphenyl] 2,5-dimethoxy-4-propoxybenzoate has a molecular weight of 929.93 g/mol, XLogP of 9.79, 20 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-[4-[(2,5-dimethoxy-4-propoxybenzoyl)amino]benzoyl]oxyphenoxy]carbonyloxyphenoxy]carbonylphenyl] 2,5-dimethoxy-4-propoxybenzoate is sourced from PubChem (CID 89315019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).