[4-[[3-methyl-4-[2-methyl-4-[[4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]amino]phenyl]phenyl]carbamoyl]phenyl] 2-formyl-4,5-dimethoxybenzoate

C48H42N2O12 — CID 59133255

IUPAC[4-[[3-methyl-4-[2-methyl-4-[[4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]amino]phenyl]phenyl]carbamoyl]phenyl] 2-formyl-4,5-dimethoxybenzoate
SMILESCOc1cc(C=O)c(C(=O)Oc2ccc(C(=O)Nc3ccc(-c4ccc(NC(=O)c5ccc(OC(=O)c6cc(OC)c(OC)cc6OC)cc5)cc4C)c(C)c3)cc2)cc1OC
InChIInChI=1S/C48H42N2O12/c1-27-20-32(49-45(52)29-8-14-34(15-9-29)61-47(54)38-23-42(58-5)41(57-4)22-31(38)26-51)12-18-36(27)37-19-13-33(21-28(37)2)50-46(53)30-10-16-35(17-11-30)62-48(55)39-24-43(59-6)44(60-7)25-40(39)56-3/h8-26H,1-7H3,(H,49,52)(H,50,53)
InChIKeyPCJMFDPLYLSYPT-UHFFFAOYSA-N
MW838.87 g/mol
LogP8.77
Rot. Bonds15

About [4-[[3-methyl-4-[2-methyl-4-[[4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]amino]phenyl]phenyl]carbamoyl]phenyl] 2-formyl-4,5-dimethoxybenzoate

[4-[[3-methyl-4-[2-methyl-4-[[4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]amino]phenyl]phenyl]carbamoyl]phenyl] 2-formyl-4,5-dimethoxybenzoate (PubChem CID 59133255) has the molecular formula C48H42N2O12 and a molecular weight of 838.87 g/mol. Its IUPAC name is [4-[[3-methyl-4-[2-methyl-4-[[4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]amino]phenyl]phenyl]carbamoyl]phenyl] 2-formyl-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name[4-[[3-methyl-4-[2-methyl-4-[[4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]amino]phenyl]phenyl]carbamoyl]phenyl] 2-formyl-4,5-dimethoxybenzoate
PubChem CID59133255
Molecular FormulaC48H42N2O12
Molecular Weight838.87 g/mol
Exact Mass838.27
IUPAC Name[4-[[3-methyl-4-[2-methyl-4-[[4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]amino]phenyl]phenyl]carbamoyl]phenyl] 2-formyl-4,5-dimethoxybenzoate
SMILESCOc1cc(C=O)c(C(=O)Oc2ccc(C(=O)Nc3ccc(-c4ccc(NC(=O)c5ccc(OC(=O)c6cc(OC)c(OC)cc6OC)cc5)cc4C)c(C)c3)cc2)cc1OC
InChIInChI=1S/C48H42N2O12/c1-27-20-32(49-45(52)29-8-14-34(15-9-29)61-47(54)38-23-42(58-5)41(57-4)22-31(38)26-51)12-18-36(27)37-19-13-33(21-28(37)2)50-46(53)30-10-16-35(17-11-30)62-48(55)39-24-43(59-6)44(60-7)25-40(39)56-3/h8-26H,1-7H3,(H,49,52)(H,50,53)
InChIKeyPCJMFDPLYLSYPT-UHFFFAOYSA-N
XLogP8.77
TPSA174.02 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.87
LogP ≤ 58.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[2-methoxy-4-[[4-[3-methoxy-4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]oxyphenyl]carbamoyl]phenyl] 2,4,6-trimethoxybenzoate
CID 59722337
[4-[(4-methoxyphenyl)carbamoyl]phenyl] 3,4-dimethoxybenzoate
CID 19181553
methane;[4-[4-[4-[4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 2,4,5-trimethoxybenzoate
CID 159446453
[4-[4-[4-[4-[(2,5-dimethoxy-4-propoxybenzoyl)amino]benzoyl]oxyphenoxy]carbonyloxyphenoxy]carbonylphenyl] 2,5-dimethoxy-4-propoxybenzoate
CID 89315019
3,4-dimethoxy-N-(4-methoxy-3-methylphenyl)benzamide
CID 110776412
[4-[(4-methylphenyl)carbamoyl]phenyl] 3,4,5-trimethoxybenzoate
CID 1193343
N-(3-benzamidophenyl)-2,4,5-trimethoxybenzamide
CID 55797225
2,4,5-trimethoxy-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 4793592
N-(4-bromo-3-methylphenyl)-4-methoxybenzamide
CID 710659
N-(4-formylphenyl)-3,4-dimethoxybenzamide
CID 106912264
N-(4-methoxy-3-methylphenyl)-4-sulfanylbenzamide
CID 107025570
2,4,5-trimethoxy-N-[4-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 131950606

Frequently Asked Questions

What is the IUPAC name of [4-[[3-methyl-4-[2-methyl-4-[[4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]amino]phenyl]phenyl]carbamoyl]phenyl] 2-formyl-4,5-dimethoxybenzoate?
The IUPAC name of [4-[[3-methyl-4-[2-methyl-4-[[4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]amino]phenyl]phenyl]carbamoyl]phenyl] 2-formyl-4,5-dimethoxybenzoate (CID 59133255) is [4-[[3-methyl-4-[2-methyl-4-[[4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]amino]phenyl]phenyl]carbamoyl]phenyl] 2-formyl-4,5-dimethoxybenzoate.
What is the SMILES notation for [4-[[3-methyl-4-[2-methyl-4-[[4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]amino]phenyl]phenyl]carbamoyl]phenyl] 2-formyl-4,5-dimethoxybenzoate?
The canonical SMILES for [4-[[3-methyl-4-[2-methyl-4-[[4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]amino]phenyl]phenyl]carbamoyl]phenyl] 2-formyl-4,5-dimethoxybenzoate is COc1cc(C=O)c(C(=O)Oc2ccc(C(=O)Nc3ccc(-c4ccc(NC(=O)c5ccc(OC(=O)c6cc(OC)c(OC)cc6OC)cc5)cc4C)c(C)c3)cc2)cc1OC.
What is the InChIKey of [4-[[3-methyl-4-[2-methyl-4-[[4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]amino]phenyl]phenyl]carbamoyl]phenyl] 2-formyl-4,5-dimethoxybenzoate?
The InChIKey is PCJMFDPLYLSYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42N2O12/c1-27-20-32(49-45(52)29-8-14-34(15-9-29)61-47(54)38-23-42(58-5)41(57-4)22-31(38)26-51)12-18-36(27)37-19-13-33(21-28(37)2)50-46(53)30-10-16-35(17-11-30)62-48(55)39-24-43(59-6)44(60-7)25-40(39)56-3/h8-26H,1-7H3,(H,49,52)(H,50,53).
What are the key properties of [4-[[3-methyl-4-[2-methyl-4-[[4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]amino]phenyl]phenyl]carbamoyl]phenyl] 2-formyl-4,5-dimethoxybenzoate?
[4-[[3-methyl-4-[2-methyl-4-[[4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]amino]phenyl]phenyl]carbamoyl]phenyl] 2-formyl-4,5-dimethoxybenzoate has a molecular weight of 838.87 g/mol, XLogP of 8.77, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-methyl-4-[2-methyl-4-[[4-(2,4,5-trimethoxybenzoyl)oxybenzoyl]amino]phenyl]phenyl]carbamoyl]phenyl] 2-formyl-4,5-dimethoxybenzoate is sourced from PubChem (CID 59133255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).