2-[(2-methoxy-4-methylphenyl)diazenyl]-N-[4-[[2-[(2-methoxy-4-nitrophenyl)diazenyl]-3-oxobutanoyl]amino]phenyl]-3-oxobutanamide

C29H29N7O8 — CID 54209235

IUPAC2-[(2-methoxy-4-methylphenyl)diazenyl]-N-[4-[[2-[(2-methoxy-4-nitrophenyl)diazenyl]-3-oxobutanoyl]amino]phenyl]-3-oxobutanamide
SMILESCOc1cc(C)ccc1/N=N/C(C(C)=O)C(=O)Nc1ccc(NC(=O)C(/N=N/c2ccc([N+](=O)[O-])cc2OC)C(C)=O)cc1
InChIInChI=1S/C29H29N7O8/c1-16-6-12-22(24(14-16)43-4)32-34-26(17(2)37)28(39)30-19-7-9-20(10-8-19)31-29(40)27(18(3)38)35-33-23-13-11-21(36(41)42)15-25(23)44-5/h6-15,26-27H,1-5H3,(H,30,39)(H,31,40)/b34-32+,35-33+
InChIKeyPUTSGTIXFBRIRA-XUXOKTBYSA-N
MW603.59 g/mol
LogP5.28
Rot. Bonds13

About 2-[(2-methoxy-4-methylphenyl)diazenyl]-N-[4-[[2-[(2-methoxy-4-nitrophenyl)diazenyl]-3-oxobutanoyl]amino]phenyl]-3-oxobutanamide

2-[(2-methoxy-4-methylphenyl)diazenyl]-N-[4-[[2-[(2-methoxy-4-nitrophenyl)diazenyl]-3-oxobutanoyl]amino]phenyl]-3-oxobutanamide (PubChem CID 54209235) has the molecular formula C29H29N7O8 and a molecular weight of 603.59 g/mol. Its IUPAC name is 2-[(2-methoxy-4-methylphenyl)diazenyl]-N-[4-[[2-[(2-methoxy-4-nitrophenyl)diazenyl]-3-oxobutanoyl]amino]phenyl]-3-oxobutanamide.

Molecular Properties

Compound Name2-[(2-methoxy-4-methylphenyl)diazenyl]-N-[4-[[2-[(2-methoxy-4-nitrophenyl)diazenyl]-3-oxobutanoyl]amino]phenyl]-3-oxobutanamide
PubChem CID54209235
Molecular FormulaC29H29N7O8
Molecular Weight603.59 g/mol
Exact Mass603.21
IUPAC Name2-[(2-methoxy-4-methylphenyl)diazenyl]-N-[4-[[2-[(2-methoxy-4-nitrophenyl)diazenyl]-3-oxobutanoyl]amino]phenyl]-3-oxobutanamide
SMILESCOc1cc(C)ccc1/N=N/C(C(C)=O)C(=O)Nc1ccc(NC(=O)C(/N=N/c2ccc([N+](=O)[O-])cc2OC)C(C)=O)cc1
InChIInChI=1S/C29H29N7O8/c1-16-6-12-22(24(14-16)43-4)32-34-26(17(2)37)28(39)30-19-7-9-20(10-8-19)31-29(40)27(18(3)38)35-33-23-13-11-21(36(41)42)15-25(23)44-5/h6-15,26-27H,1-5H3,(H,30,39)(H,31,40)/b34-32+,35-33+
InChIKeyPUTSGTIXFBRIRA-XUXOKTBYSA-N
XLogP5.28
TPSA203.38 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500603.59
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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'}

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Related Compounds

2-[4-[[2-[(2-methoxy-4-nitrophenyl)diazenyl]-3-oxobutanoyl]amino]phenoxy]ethyl prop-2-enoate
CID 91470321
N-[(2-methoxy-4-nitrophenyl)diazenyl]-4-methylaniline
CID 86081155
(2R)-2-[[2-chloro-4-[3-chloro-4-[[(2R)-1-(4-methylanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]phenyl]diazenyl]-N-(4-methylphenyl)-3-oxobutanamide
CID 124596244
(E)-3-hydroxy-2-[(2-methoxy-4-nitrophenyl)diazenyl]-N-phenylbut-2-enamide
CID 166639984
N-(5-chloro-2,4-dimethoxyphenyl)-2-[(3-nitrophenyl)diazenyl]-3-oxobutanamide
CID 101328739
N-(3-chloro-4,5-dimethoxyphenyl)-2-[(3-nitrophenyl)diazenyl]-3-oxobutanamide
CID 101328738
(2R)-N-(4-bromophenyl)-2-(2-methoxy-5-nitrophenoxy)propanamide
CID 7931785
(2R)-2-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide
CID 98047866
(2S)-2-[(2-nitrophenyl)diazenyl]-3-oxo-N-phenylbutanamide
CID 98047865
(2S)-2-(2-methoxy-5-nitrophenoxy)-N-(4-methoxyphenyl)propanamide
CID 8947121
(2S)-2-[(4-chloro-2-nitrophenyl)diazenyl]-N-(4-ethoxyphenyl)-3-oxobutanamide
CID 98047869
(2-methoxy-4-nitrophenyl)diazene;N-(2-methoxyphenyl)-2-methyl-3-oxobutanamide
CID 145295180

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methoxy-4-methylphenyl)diazenyl]-N-[4-[[2-[(2-methoxy-4-nitrophenyl)diazenyl]-3-oxobutanoyl]amino]phenyl]-3-oxobutanamide?
The IUPAC name of 2-[(2-methoxy-4-methylphenyl)diazenyl]-N-[4-[[2-[(2-methoxy-4-nitrophenyl)diazenyl]-3-oxobutanoyl]amino]phenyl]-3-oxobutanamide (CID 54209235) is 2-[(2-methoxy-4-methylphenyl)diazenyl]-N-[4-[[2-[(2-methoxy-4-nitrophenyl)diazenyl]-3-oxobutanoyl]amino]phenyl]-3-oxobutanamide.
What is the SMILES notation for 2-[(2-methoxy-4-methylphenyl)diazenyl]-N-[4-[[2-[(2-methoxy-4-nitrophenyl)diazenyl]-3-oxobutanoyl]amino]phenyl]-3-oxobutanamide?
The canonical SMILES for 2-[(2-methoxy-4-methylphenyl)diazenyl]-N-[4-[[2-[(2-methoxy-4-nitrophenyl)diazenyl]-3-oxobutanoyl]amino]phenyl]-3-oxobutanamide is COc1cc(C)ccc1/N=N/C(C(C)=O)C(=O)Nc1ccc(NC(=O)C(/N=N/c2ccc([N+](=O)[O-])cc2OC)C(C)=O)cc1.
What is the InChIKey of 2-[(2-methoxy-4-methylphenyl)diazenyl]-N-[4-[[2-[(2-methoxy-4-nitrophenyl)diazenyl]-3-oxobutanoyl]amino]phenyl]-3-oxobutanamide?
The InChIKey is PUTSGTIXFBRIRA-XUXOKTBYSA-N. The full InChI is InChI=1S/C29H29N7O8/c1-16-6-12-22(24(14-16)43-4)32-34-26(17(2)37)28(39)30-19-7-9-20(10-8-19)31-29(40)27(18(3)38)35-33-23-13-11-21(36(41)42)15-25(23)44-5/h6-15,26-27H,1-5H3,(H,30,39)(H,31,40)/b34-32+,35-33+.
What are the key properties of 2-[(2-methoxy-4-methylphenyl)diazenyl]-N-[4-[[2-[(2-methoxy-4-nitrophenyl)diazenyl]-3-oxobutanoyl]amino]phenyl]-3-oxobutanamide?
2-[(2-methoxy-4-methylphenyl)diazenyl]-N-[4-[[2-[(2-methoxy-4-nitrophenyl)diazenyl]-3-oxobutanoyl]amino]phenyl]-3-oxobutanamide has a molecular weight of 603.59 g/mol, XLogP of 5.28, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methoxy-4-methylphenyl)diazenyl]-N-[4-[[2-[(2-methoxy-4-nitrophenyl)diazenyl]-3-oxobutanoyl]amino]phenyl]-3-oxobutanamide is sourced from PubChem (CID 54209235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).