chloroform;methyl 3-[[3-[[2-hydroxy-3-[[2-methoxy-3-[(2-methoxy-3-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]-2-methoxybenzoyl]amino]-2-methoxybenzoate

C42H37Cl6N5O13 — CID 139183249

IUPACchloroform;methyl 3-[[3-[[2-hydroxy-3-[[2-methoxy-3-[(2-methoxy-3-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]-2-methoxybenzoyl]amino]-2-methoxybenzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cccc(NC(=O)c3cccc(NC(=O)c4cccc(NC(=O)c5cccc([N+](=O)[O-])c5OC)c4OC)c3O)c2OC)c1OC.ClC(Cl)Cl.ClC(Cl)Cl
InChIInChI=1S/C40H35N5O13.2CHCl3/c1-54-32-22(12-7-18-28(32)43-39(50)24-14-10-20-30(45(52)53)35(24)57-4)37(48)41-26-16-6-11-21(31(26)46)36(47)42-27-17-8-13-23(33(27)55-2)38(49)44-29-19-9-15-25(34(29)56-3)40(51)58-5;2*2-1(3)4/h6-20,46H,1-5H3,(H,41,48)(H,42,47)(H,43,50)(H,44,49);2*1H
InChIKeyFWTUDWISDHPISZ-UHFFFAOYSA-N
MW1032.50 g/mol
LogP10.10
Rot. Bonds14

About chloroform;methyl 3-[[3-[[2-hydroxy-3-[[2-methoxy-3-[(2-methoxy-3-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]-2-methoxybenzoyl]amino]-2-methoxybenzoate

chloroform;methyl 3-[[3-[[2-hydroxy-3-[[2-methoxy-3-[(2-methoxy-3-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]-2-methoxybenzoyl]amino]-2-methoxybenzoate (PubChem CID 139183249) has the molecular formula C42H37Cl6N5O13 and a molecular weight of 1032.50 g/mol. Its IUPAC name is chloroform;methyl 3-[[3-[[2-hydroxy-3-[[2-methoxy-3-[(2-methoxy-3-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]-2-methoxybenzoyl]amino]-2-methoxybenzoate.

Molecular Properties

Compound Namechloroform;methyl 3-[[3-[[2-hydroxy-3-[[2-methoxy-3-[(2-methoxy-3-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]-2-methoxybenzoyl]amino]-2-methoxybenzoate
PubChem CID139183249
Molecular FormulaC42H37Cl6N5O13
Molecular Weight1032.50 g/mol
Exact Mass1029.05
IUPAC Namechloroform;methyl 3-[[3-[[2-hydroxy-3-[[2-methoxy-3-[(2-methoxy-3-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]-2-methoxybenzoyl]amino]-2-methoxybenzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cccc(NC(=O)c3cccc(NC(=O)c4cccc(NC(=O)c5cccc([N+](=O)[O-])c5OC)c4OC)c3O)c2OC)c1OC.ClC(Cl)Cl.ClC(Cl)Cl
InChIInChI=1S/C40H35N5O13.2CHCl3/c1-54-32-22(12-7-18-28(32)43-39(50)24-14-10-20-30(45(52)53)35(24)57-4)37(48)41-26-16-6-11-21(31(26)46)36(47)42-27-17-8-13-23(33(27)55-2)38(49)44-29-19-9-15-25(34(29)56-3)40(51)58-5;2*2-1(3)4/h6-20,46H,1-5H3,(H,41,48)(H,42,47)(H,43,50)(H,44,49);2*1H
InChIKeyFWTUDWISDHPISZ-UHFFFAOYSA-N
XLogP10.10
TPSA242.99 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001032.50
LogP ≤ 510.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze chloroform;methyl 3-[[3-[[2-hydroxy-3-[[2-methoxy-3-[(2-methoxy-3-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]-2-methoxybenzoyl]amino]-2-methoxybenzoate with MolForge

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Related Compounds

methyl 2-[[2-[[2-[(2-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]benzoate
CID 12618654
methyl 2-hydroxy-3-[(4-nitrobenzoyl)amino]benzoate
CID 71425955
ethane;2-methoxy-N-methyl-3-nitrobenzamide
CID 143076658
2-methoxy-3-nitrobenzoyl chloride
CID 21406531
methyl 3-nitro-2-(2-oxopropoxy)benzoate
CID 67071913
2-nitro-N-[5-[(2-nitrobenzoyl)amino]naphthalen-1-yl]benzamide
CID 15997975
N-(2-chloro-5-methoxyphenyl)-2-hydroxy-3-nitrobenzamide
CID 10064754
methyl 2-(2-methoxyethoxymethoxy)-3-nitrobenzoate
CID 58222805
2,3,4-trimethoxy-N-(2-nitrophenyl)benzamide
CID 38112763
N-[(2S)-1-hydroxybutan-2-yl]-2-methoxy-3-nitrobenzamide
CID 104981317
N-(2-methoxy-3-nitrophenyl)-2-propylpentanamide
CID 24847620
(2S)-2-hydroxy-3-[(2-methoxy-3-nitrobenzoyl)amino]propanoic acid
CID 107833599

Frequently Asked Questions

What is the IUPAC name of chloroform;methyl 3-[[3-[[2-hydroxy-3-[[2-methoxy-3-[(2-methoxy-3-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]-2-methoxybenzoyl]amino]-2-methoxybenzoate?
The IUPAC name of chloroform;methyl 3-[[3-[[2-hydroxy-3-[[2-methoxy-3-[(2-methoxy-3-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]-2-methoxybenzoyl]amino]-2-methoxybenzoate (CID 139183249) is chloroform;methyl 3-[[3-[[2-hydroxy-3-[[2-methoxy-3-[(2-methoxy-3-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]-2-methoxybenzoyl]amino]-2-methoxybenzoate.
What is the SMILES notation for chloroform;methyl 3-[[3-[[2-hydroxy-3-[[2-methoxy-3-[(2-methoxy-3-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]-2-methoxybenzoyl]amino]-2-methoxybenzoate?
The canonical SMILES for chloroform;methyl 3-[[3-[[2-hydroxy-3-[[2-methoxy-3-[(2-methoxy-3-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]-2-methoxybenzoyl]amino]-2-methoxybenzoate is COC(=O)c1cccc(NC(=O)c2cccc(NC(=O)c3cccc(NC(=O)c4cccc(NC(=O)c5cccc([N+](=O)[O-])c5OC)c4OC)c3O)c2OC)c1OC.ClC(Cl)Cl.ClC(Cl)Cl.
What is the InChIKey of chloroform;methyl 3-[[3-[[2-hydroxy-3-[[2-methoxy-3-[(2-methoxy-3-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]-2-methoxybenzoyl]amino]-2-methoxybenzoate?
The InChIKey is FWTUDWISDHPISZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35N5O13.2CHCl3/c1-54-32-22(12-7-18-28(32)43-39(50)24-14-10-20-30(45(52)53)35(24)57-4)37(48)41-26-16-6-11-21(31(26)46)36(47)42-27-17-8-13-23(33(27)55-2)38(49)44-29-19-9-15-25(34(29)56-3)40(51)58-5;2*2-1(3)4/h6-20,46H,1-5H3,(H,41,48)(H,42,47)(H,43,50)(H,44,49);2*1H.
What are the key properties of chloroform;methyl 3-[[3-[[2-hydroxy-3-[[2-methoxy-3-[(2-methoxy-3-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]-2-methoxybenzoyl]amino]-2-methoxybenzoate?
chloroform;methyl 3-[[3-[[2-hydroxy-3-[[2-methoxy-3-[(2-methoxy-3-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]-2-methoxybenzoyl]amino]-2-methoxybenzoate has a molecular weight of 1032.50 g/mol, XLogP of 10.10, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for chloroform;methyl 3-[[3-[[2-hydroxy-3-[[2-methoxy-3-[(2-methoxy-3-nitrobenzoyl)amino]benzoyl]amino]benzoyl]amino]-2-methoxybenzoyl]amino]-2-methoxybenzoate is sourced from PubChem (CID 139183249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).