2-oxopropyl 3-[5-acetamido-N-benzyl-4-[(2-chloro-4,6-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate

C28H27ClN6O9 — CID 90138051

IUPAC2-oxopropyl 3-[5-acetamido-N-benzyl-4-[(2-chloro-4,6-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate
SMILESCOc1cc(/N=N/c2c(Cl)cc([N+](=O)[O-])cc2[N+](=O)[O-])c(NC(C)=O)cc1N(CCC(=O)OCC(C)=O)Cc1ccccc1
InChIInChI=1S/C28H27ClN6O9/c1-17(36)16-44-27(38)9-10-33(15-19-7-5-4-6-8-19)24-13-22(30-18(2)37)23(14-26(24)43-3)31-32-28-21(29)11-20(34(39)40)12-25(28)35(41)42/h4-8,11-14H,9-10,15-16H2,1-3H3,(H,30,37)/b32-31+
InChIKeyQTBRKAYGOJUDSS-QNEJGDQOSA-N
MW627.01 g/mol
LogP6.07
Rot. Bonds14

About 2-oxopropyl 3-[5-acetamido-N-benzyl-4-[(2-chloro-4,6-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate

2-oxopropyl 3-[5-acetamido-N-benzyl-4-[(2-chloro-4,6-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate (PubChem CID 90138051) has the molecular formula C28H27ClN6O9 and a molecular weight of 627.01 g/mol. Its IUPAC name is 2-oxopropyl 3-[5-acetamido-N-benzyl-4-[(2-chloro-4,6-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate.

Molecular Properties

Compound Name2-oxopropyl 3-[5-acetamido-N-benzyl-4-[(2-chloro-4,6-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate
PubChem CID90138051
Molecular FormulaC28H27ClN6O9
Molecular Weight627.01 g/mol
Exact Mass626.15
IUPAC Name2-oxopropyl 3-[5-acetamido-N-benzyl-4-[(2-chloro-4,6-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate
SMILESCOc1cc(/N=N/c2c(Cl)cc([N+](=O)[O-])cc2[N+](=O)[O-])c(NC(C)=O)cc1N(CCC(=O)OCC(C)=O)Cc1ccccc1
InChIInChI=1S/C28H27ClN6O9/c1-17(36)16-44-27(38)9-10-33(15-19-7-5-4-6-8-19)24-13-22(30-18(2)37)23(14-26(24)43-3)31-32-28-21(29)11-20(34(39)40)12-25(28)35(41)42/h4-8,11-14H,9-10,15-16H2,1-3H3,(H,30,37)/b32-31+
InChIKeyQTBRKAYGOJUDSS-QNEJGDQOSA-N
XLogP6.07
TPSA195.94 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500627.01
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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

N-[2-[(2-chloro-4,6-dinitrophenyl)diazenyl]-5-[2-cyanoethyl(prop-2-enyl)amino]-4-methoxyphenyl]acetamide
CID 3018822
methyl 3-[5-acetamido-4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-ethyl-2-methoxyanilino]propanoate
CID 155699071
methyl 3-[5-acetamido-4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-N-(2-hydroxyethyl)-2-methoxyanilino]propanoate
CID 21118076
N-[5-[bis(prop-2-enyl)amino]-2-[(2-hydroxy-4,6-dinitrophenyl)diazenyl]-4-methoxyphenyl]acetamide
CID 135772764
methyl 2-[5-acetamido-4-[(2-chloro-6-cyano-4-nitrophenyl)diazenyl]-2-methoxy-N-(2-methoxy-2-oxoethyl)anilino]acetate
CID 170842542
2-oxobutyl 3-(5-acetamido-4-amino-N-benzyl-2-methoxyanilino)propanoate
CID 155150518
2-oxopropyl 3-[N-benzyl-4-[(2,6-dibromo-4-nitrophenyl)diazenyl]anilino]propanoate
CID 155699002
methyl 3-[5-acetamido-4-[(2,4-dinitro-5-thiocyanatophenyl)diazenyl]-2-methoxy-N-(3-methoxy-3-oxopropyl)anilino]propanoate
CID 155699051
methyl 2-[4-[(2-bromo-4,6-dinitrophenyl)diazenyl]-2-methoxy-N-(2-methoxy-2-oxoethyl)-5-(propanoylamino)anilino]acetate
CID 129215607
N-[2-[(2-bromo-4,6-dinitrophenyl)diazenyl]-5-(diethylamino)-4-methoxyphenyl]acetamide;N-[2-[(2-chloro-4,6-dinitrophenyl)diazenyl]-5-[ethyl(methyl)amino]-4-methoxyphenyl]acetamide;N-[2-[(2-cyano-4,6-dinitrophenyl)diazenyl]-5-(diethylamino)phenyl]acetamide;N-[2-[(2,6-dicyano-4-nitrophenyl)diazenyl]-5-(diethylamino)phenyl]acetamide;2-[[4-(diethylamino)-2-methylphenyl]diazenyl]-5-nitrobenzene-1,3-dicarbonitrile
CID 160939802
2-methylprop-2-enyl 3-[3-acetamido-N-benzyl-4-[(2-cyano-4-nitrophenyl)diazenyl]anilino]propanoate
CID 164991005
2-methylprop-2-enyl 3-[5-acetamido-N-ethyl-4-[(5-isocyanosulfanyl-2,4-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate
CID 164959642

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 3-[5-acetamido-N-benzyl-4-[(2-chloro-4,6-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate?
The IUPAC name of 2-oxopropyl 3-[5-acetamido-N-benzyl-4-[(2-chloro-4,6-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate (CID 90138051) is 2-oxopropyl 3-[5-acetamido-N-benzyl-4-[(2-chloro-4,6-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate.
What is the SMILES notation for 2-oxopropyl 3-[5-acetamido-N-benzyl-4-[(2-chloro-4,6-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate?
The canonical SMILES for 2-oxopropyl 3-[5-acetamido-N-benzyl-4-[(2-chloro-4,6-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate is COc1cc(/N=N/c2c(Cl)cc([N+](=O)[O-])cc2[N+](=O)[O-])c(NC(C)=O)cc1N(CCC(=O)OCC(C)=O)Cc1ccccc1.
What is the InChIKey of 2-oxopropyl 3-[5-acetamido-N-benzyl-4-[(2-chloro-4,6-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate?
The InChIKey is QTBRKAYGOJUDSS-QNEJGDQOSA-N. The full InChI is InChI=1S/C28H27ClN6O9/c1-17(36)16-44-27(38)9-10-33(15-19-7-5-4-6-8-19)24-13-22(30-18(2)37)23(14-26(24)43-3)31-32-28-21(29)11-20(34(39)40)12-25(28)35(41)42/h4-8,11-14H,9-10,15-16H2,1-3H3,(H,30,37)/b32-31+.
What are the key properties of 2-oxopropyl 3-[5-acetamido-N-benzyl-4-[(2-chloro-4,6-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate?
2-oxopropyl 3-[5-acetamido-N-benzyl-4-[(2-chloro-4,6-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate has a molecular weight of 627.01 g/mol, XLogP of 6.07, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl 3-[5-acetamido-N-benzyl-4-[(2-chloro-4,6-dinitrophenyl)diazenyl]-2-methoxyanilino]propanoate is sourced from PubChem (CID 90138051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).