(4-nitrophenyl) 4-chloro-3-[[1-[5-ethyl-2-methyl-4-[[2-[[2-methyl-5-[2-(4-nitrophenoxy)acetyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzoate

C45H39ClN8O12 — CID 163489467

IUPAC(4-nitrophenyl) 4-chloro-3-[[1-[5-ethyl-2-methyl-4-[[2-[[2-methyl-5-[2-(4-nitrophenoxy)acetyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzoate
SMILESCCc1cc(NC(=O)C(/N=N/c2cc(C(=O)Oc3ccc([N+](=O)[O-])cc3)ccc2Cl)C(C)=O)c(C)cc1NC(=O)C(/N=N/c1cc(C(=O)COc2ccc([N+](=O)[O-])cc2)ccc1C)C(C)=O
InChIInChI=1S/C45H39ClN8O12/c1-6-28-20-36(47-43(58)41(26(4)55)52-50-39-22-30(9-18-35(39)46)45(60)66-34-16-12-32(13-17-34)54(63)64)25(3)19-38(28)48-44(59)42(27(5)56)51-49-37-21-29(8-7-24(37)2)40(57)23-65-33-14-10-31(11-15-33)53(61)62/h7-22,41-42H,6,23H2,1-5H3,(H,47,58)(H,48,59)/b51-49+,52-50+
InChIKeyCLIWPELCBQGCCW-BILXIUEVSA-N
MW919.30 g/mol
LogP9.18
Rot. Bonds19

About (4-nitrophenyl) 4-chloro-3-[[1-[5-ethyl-2-methyl-4-[[2-[[2-methyl-5-[2-(4-nitrophenoxy)acetyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzoate

(4-nitrophenyl) 4-chloro-3-[[1-[5-ethyl-2-methyl-4-[[2-[[2-methyl-5-[2-(4-nitrophenoxy)acetyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzoate (PubChem CID 163489467) has the molecular formula C45H39ClN8O12 and a molecular weight of 919.30 g/mol. Its IUPAC name is (4-nitrophenyl) 4-chloro-3-[[1-[5-ethyl-2-methyl-4-[[2-[[2-methyl-5-[2-(4-nitrophenoxy)acetyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzoate.

Molecular Properties

Compound Name(4-nitrophenyl) 4-chloro-3-[[1-[5-ethyl-2-methyl-4-[[2-[[2-methyl-5-[2-(4-nitrophenoxy)acetyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzoate
PubChem CID163489467
Molecular FormulaC45H39ClN8O12
Molecular Weight919.30 g/mol
Exact Mass918.24
IUPAC Name(4-nitrophenyl) 4-chloro-3-[[1-[5-ethyl-2-methyl-4-[[2-[[2-methyl-5-[2-(4-nitrophenoxy)acetyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzoate
SMILESCCc1cc(NC(=O)C(/N=N/c2cc(C(=O)Oc3ccc([N+](=O)[O-])cc3)ccc2Cl)C(C)=O)c(C)cc1NC(=O)C(/N=N/c1cc(C(=O)COc2ccc([N+](=O)[O-])cc2)ccc1C)C(C)=O
InChIInChI=1S/C45H39ClN8O12/c1-6-28-20-36(47-43(58)41(26(4)55)52-50-39-22-30(9-18-35(39)46)45(60)66-34-16-12-32(13-17-34)54(63)64)25(3)19-38(28)48-44(59)42(27(5)56)51-49-37-21-29(8-7-24(37)2)40(57)23-65-33-14-10-31(11-15-33)53(61)62/h7-22,41-42H,6,23H2,1-5H3,(H,47,58)(H,48,59)/b51-49+,52-50+
InChIKeyCLIWPELCBQGCCW-BILXIUEVSA-N
XLogP9.18
TPSA280.66 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500919.30
LogP ≤ 59.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (4-nitrophenyl) 4-chloro-3-[[1-[5-ethyl-2-methyl-4-[[2-[[2-methyl-5-[2-(4-nitrophenoxy)acetyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzoate with MolForge

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Related Compounds

4-chloro-3-[[1-[5-chloro-4-[[2-[[2-chloro-5-[(3-chloro-2-methylphenyl)carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-2-methylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-(3-chloro-2-methylphenyl)benzamide;3-chloro-2-methylaniline;phenyl 4-chloro-3-[[1-[5-chloro-4-[[2-[(2-chloro-5-phenoxycarbonylphenyl)diazenyl]-3-oxobutanoyl]amino]-2-methylanilino]-1,3-dioxobutan-2-yl]diazenyl]benzoate
CID 159149830
4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(2-chloroethyl)-4-ethoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-4-ethoxyphenyl]benzamide
CID 101320774
(4-nitrophenyl) 3-bromo-4-methylbenzoate
CID 23011071
4-chloro-3-[[1-[4-[[2-[[2-chloro-5-[[2-(2-chloroethyl)-5-methoxyphenyl]carbamoyl]phenyl]diazenyl]-3-oxobutanoyl]amino]-3-(chloromethyl)anilino]-1,3-dioxobutan-2-yl]diazenyl]-N-[2-(2-chloroethyl)-5-methoxyphenyl]benzamide
CID 101320696
4-chloro-3-[[1-[4-[[2-[[2-chloro-5-(phenylcarbamoyl)phenyl]diazenyl]-3-oxobutanoyl]amino]-3,5-diethylanilino]-1,3-dioxobutan-2-yl]diazenyl]-N-phenylbenzamide
CID 101321753
N-(5-chloro-2-methylphenyl)-2-[(4-methyl-2-nitrophenyl)diazenyl]-3-oxobutanamide
CID 71435005
(2S)-2-[(4-chloro-2-nitrophenyl)diazenyl]-N-(4-ethoxyphenyl)-3-oxobutanamide
CID 98047869
2-(4-chloro-3-methylphenoxy)-N-(2-methyl-5-nitrophenyl)acetamide
CID 883750
methyl 4-[2-(2-methyl-5-nitroanilino)-2-oxoethoxy]benzoate
CID 7965140
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-methoxy-4-methylbenzoate
CID 55424748
4-butoxy-N-(2-methyl-5-nitrophenyl)benzamide
CID 2246098
2-(4-ethylphenoxy)-N-(2-methyl-4-nitrophenyl)acetamide
CID 3389799

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 4-chloro-3-[[1-[5-ethyl-2-methyl-4-[[2-[[2-methyl-5-[2-(4-nitrophenoxy)acetyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzoate?
The IUPAC name of (4-nitrophenyl) 4-chloro-3-[[1-[5-ethyl-2-methyl-4-[[2-[[2-methyl-5-[2-(4-nitrophenoxy)acetyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzoate (CID 163489467) is (4-nitrophenyl) 4-chloro-3-[[1-[5-ethyl-2-methyl-4-[[2-[[2-methyl-5-[2-(4-nitrophenoxy)acetyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzoate.
What is the SMILES notation for (4-nitrophenyl) 4-chloro-3-[[1-[5-ethyl-2-methyl-4-[[2-[[2-methyl-5-[2-(4-nitrophenoxy)acetyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzoate?
The canonical SMILES for (4-nitrophenyl) 4-chloro-3-[[1-[5-ethyl-2-methyl-4-[[2-[[2-methyl-5-[2-(4-nitrophenoxy)acetyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzoate is CCc1cc(NC(=O)C(/N=N/c2cc(C(=O)Oc3ccc([N+](=O)[O-])cc3)ccc2Cl)C(C)=O)c(C)cc1NC(=O)C(/N=N/c1cc(C(=O)COc2ccc([N+](=O)[O-])cc2)ccc1C)C(C)=O.
What is the InChIKey of (4-nitrophenyl) 4-chloro-3-[[1-[5-ethyl-2-methyl-4-[[2-[[2-methyl-5-[2-(4-nitrophenoxy)acetyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzoate?
The InChIKey is CLIWPELCBQGCCW-BILXIUEVSA-N. The full InChI is InChI=1S/C45H39ClN8O12/c1-6-28-20-36(47-43(58)41(26(4)55)52-50-39-22-30(9-18-35(39)46)45(60)66-34-16-12-32(13-17-34)54(63)64)25(3)19-38(28)48-44(59)42(27(5)56)51-49-37-21-29(8-7-24(37)2)40(57)23-65-33-14-10-31(11-15-33)53(61)62/h7-22,41-42H,6,23H2,1-5H3,(H,47,58)(H,48,59)/b51-49+,52-50+.
What are the key properties of (4-nitrophenyl) 4-chloro-3-[[1-[5-ethyl-2-methyl-4-[[2-[[2-methyl-5-[2-(4-nitrophenoxy)acetyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzoate?
(4-nitrophenyl) 4-chloro-3-[[1-[5-ethyl-2-methyl-4-[[2-[[2-methyl-5-[2-(4-nitrophenoxy)acetyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzoate has a molecular weight of 919.30 g/mol, XLogP of 9.18, 19 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 4-chloro-3-[[1-[5-ethyl-2-methyl-4-[[2-[[2-methyl-5-[2-(4-nitrophenoxy)acetyl]phenyl]diazenyl]-3-oxobutanoyl]amino]anilino]-1,3-dioxobutan-2-yl]diazenyl]benzoate is sourced from PubChem (CID 163489467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).