2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethyl (E)-4-hydroxy-2-[(E)-2-[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]phenyl]ethenyl]but-2-enoate

C42H47N7O11 — CID 59141342

IUPAC2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethyl (E)-4-hydroxy-2-[(E)-2-[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]phenyl]ethenyl]but-2-enoate
SMILESCCN(CC)c1ccc2cc(C(=O)NCCOCCOC(=O)C(/C=C/c3ccc(NC(=O)CCCCCNc4ccc([N+](=O)[O-])c5nonc45)cc3)=C/CO)c(=O)oc2c1
InChIInChI=1S/C42H47N7O11/c1-3-48(4-2)32-16-13-30-26-33(42(54)59-36(30)27-32)40(52)44-21-23-57-24-25-58-41(53)29(19-22-50)12-9-28-10-14-31(15-11-28)45-37(51)8-6-5-7-20-43-34-17-18-35(49(55)56)39-38(34)46-60-47-39/h9-19,26-27,43,50H,3-8,20-25H2,1-2H3,(H,44,52)(H,45,51)/b12-9+,29-19+
InChIKeyDXYXIYPZFUUIPN-GOADGRRGSA-N
MW825.88 g/mol
LogP5.62
Rot. Bonds23

About 2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethyl (E)-4-hydroxy-2-[(E)-2-[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]phenyl]ethenyl]but-2-enoate

2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethyl (E)-4-hydroxy-2-[(E)-2-[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]phenyl]ethenyl]but-2-enoate (PubChem CID 59141342) has the molecular formula C42H47N7O11 and a molecular weight of 825.88 g/mol. Its IUPAC name is 2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethyl (E)-4-hydroxy-2-[(E)-2-[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]phenyl]ethenyl]but-2-enoate.

Molecular Properties

Compound Name2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethyl (E)-4-hydroxy-2-[(E)-2-[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]phenyl]ethenyl]but-2-enoate
PubChem CID59141342
Molecular FormulaC42H47N7O11
Molecular Weight825.88 g/mol
Exact Mass825.33
IUPAC Name2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethyl (E)-4-hydroxy-2-[(E)-2-[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]phenyl]ethenyl]but-2-enoate
SMILESCCN(CC)c1ccc2cc(C(=O)NCCOCCOC(=O)C(/C=C/c3ccc(NC(=O)CCCCCNc4ccc([N+](=O)[O-])c5nonc45)cc3)=C/CO)c(=O)oc2c1
InChIInChI=1S/C42H47N7O11/c1-3-48(4-2)32-16-13-30-26-33(42(54)59-36(30)27-32)40(52)44-21-23-57-24-25-58-41(53)29(19-22-50)12-9-28-10-14-31(15-11-28)45-37(51)8-6-5-7-20-43-34-17-18-35(49(55)56)39-38(34)46-60-47-39/h9-19,26-27,43,50H,3-8,20-25H2,1-2H3,(H,44,52)(H,45,51)/b12-9+,29-19+
InChIKeyDXYXIYPZFUUIPN-GOADGRRGSA-N
XLogP5.62
TPSA241.50 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds23
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.88
LogP ≤ 55.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethyl (E)-4-hydroxy-2-[(E)-2-[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]phenyl]ethenyl]but-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethyl 4-hydroxy-2-[2-[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]phenyl]ethenyl]but-2-enoate
CID 72527252
ethyl 4-hydroxy-2-[2-[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]phenyl]ethenyl]but-2-enoate
CID 72527251
2-[2-[[4-[[4-(dimethylamino)phenyl]diazenyl]benzoyl]amino]ethoxy]ethyl (E)-2-[(E)-2-[4-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]phenyl]ethenyl]-4-oxobut-2-enoate
CID 54590780
7-(diethylamino)-N-[2-(hexanoylamino)ethyl]-2-oxochromene-3-carboxamide
CID 146294501
N-[(E,2S,3R)-7-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxy-1,3-dihydroxyhept-4-en-2-yl]-12-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]dodecanamide
CID 72702731
7-(diethylamino)-2-oxo-N-(4-propoxyphenyl)chromene-3-carboxamide
CID 2968471
N-(5-amino-7,7-dimethyl-6-methylideneoctyl)-7-(diethylamino)-2-oxochromene-3-carboxamide
CID 123776814
7-(diethylamino)-2-oxo-N-[(4Z,7Z,10Z,13Z)-19,19,19-trifluoro-18-oxononadeca-4,7,10,13-tetraenyl]chromene-3-carboxamide
CID 162539974
N-(2-ethoxyethyl)-4-nitro-2,1,3-benzoxadiazol-7-amine
CID 43591237
12-[9-(diethylamino)-5-oxobenzo[a]phenoxazin-2-yl]oxy-N-[(E,2S,3R)-1,3-dihydroxy-7-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hept-4-en-2-yl]dodecanamide
CID 72702732
4-[5-[8-(diaminomethylideneamino)-5-[3-[2-[2-[2-[2-[2-[2-[2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-4-oxooctan-2-yl]-2-methoxy-4-nitrophenoxy]butanoic acid
CID 157257055
N-[(E,2R)-4-fluoro-1-hydroxydodec-3-en-2-yl]-6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanamide
CID 102012511

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethyl (E)-4-hydroxy-2-[(E)-2-[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]phenyl]ethenyl]but-2-enoate?
The IUPAC name of 2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethyl (E)-4-hydroxy-2-[(E)-2-[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]phenyl]ethenyl]but-2-enoate (CID 59141342) is 2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethyl (E)-4-hydroxy-2-[(E)-2-[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]phenyl]ethenyl]but-2-enoate.
What is the SMILES notation for 2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethyl (E)-4-hydroxy-2-[(E)-2-[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]phenyl]ethenyl]but-2-enoate?
The canonical SMILES for 2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethyl (E)-4-hydroxy-2-[(E)-2-[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]phenyl]ethenyl]but-2-enoate is CCN(CC)c1ccc2cc(C(=O)NCCOCCOC(=O)C(/C=C/c3ccc(NC(=O)CCCCCNc4ccc([N+](=O)[O-])c5nonc45)cc3)=C/CO)c(=O)oc2c1.
What is the InChIKey of 2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethyl (E)-4-hydroxy-2-[(E)-2-[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]phenyl]ethenyl]but-2-enoate?
The InChIKey is DXYXIYPZFUUIPN-GOADGRRGSA-N. The full InChI is InChI=1S/C42H47N7O11/c1-3-48(4-2)32-16-13-30-26-33(42(54)59-36(30)27-32)40(52)44-21-23-57-24-25-58-41(53)29(19-22-50)12-9-28-10-14-31(15-11-28)45-37(51)8-6-5-7-20-43-34-17-18-35(49(55)56)39-38(34)46-60-47-39/h9-19,26-27,43,50H,3-8,20-25H2,1-2H3,(H,44,52)(H,45,51)/b12-9+,29-19+.
What are the key properties of 2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethyl (E)-4-hydroxy-2-[(E)-2-[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]phenyl]ethenyl]but-2-enoate?
2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethyl (E)-4-hydroxy-2-[(E)-2-[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]phenyl]ethenyl]but-2-enoate has a molecular weight of 825.88 g/mol, XLogP of 5.62, 23 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]ethoxy]ethyl (E)-4-hydroxy-2-[(E)-2-[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]phenyl]ethenyl]but-2-enoate is sourced from PubChem (CID 59141342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).