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

C45H46N6O8 — CID 54590780

IUPAC2-[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
SMILESCCN(CC)c1ccc2cc(C(=O)Nc3ccc(/C=C/C(=C\C=O)C(=O)OCCOCCNC(=O)c4ccc(/N=N/c5ccc(N(C)C)cc5)cc4)cc3)c(=O)oc2c1
InChIInChI=1S/C45H46N6O8/c1-5-51(6-2)39-20-13-34-29-40(45(56)59-41(34)30-39)43(54)47-35-14-8-31(9-15-35)7-10-33(23-25-52)44(55)58-28-27-57-26-24-46-42(53)32-11-16-36(17-12-32)48-49-37-18-21-38(22-19-37)50(3)4/h7-23,25,29-30H,5-6,24,26-28H2,1-4H3,(H,46,53)(H,47,54)/b10-7+,33-23+,49-48+
InChIKeyZXEGOONHRKQYRG-DWBOLFRESA-N
MW798.90 g/mol
LogP7.50
Rot. Bonds19

About 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

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 (PubChem CID 54590780) has the molecular formula C45H46N6O8 and a molecular weight of 798.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID54590780
Molecular FormulaC45H46N6O8
Molecular Weight798.90 g/mol
Exact Mass798.34
IUPAC Name2-[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
SMILESCCN(CC)c1ccc2cc(C(=O)Nc3ccc(/C=C/C(=C\C=O)C(=O)OCCOCCNC(=O)c4ccc(/N=N/c5ccc(N(C)C)cc5)cc4)cc3)c(=O)oc2c1
InChIInChI=1S/C45H46N6O8/c1-5-51(6-2)39-20-13-34-29-40(45(56)59-41(34)30-39)43(54)47-35-14-8-31(9-15-35)7-10-33(23-25-52)44(55)58-28-27-57-26-24-46-42(53)32-11-16-36(17-12-32)48-49-37-18-21-38(22-19-37)50(3)4/h7-23,25,29-30H,5-6,24,26-28H2,1-4H3,(H,46,53)(H,47,54)/b10-7+,33-23+,49-48+
InChIKeyZXEGOONHRKQYRG-DWBOLFRESA-N
XLogP7.50
TPSA172.21 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500798.90
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 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 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 (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
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
7-(diethylamino)-2-oxo-N-(4-propoxyphenyl)chromene-3-carboxamide
CID 2968471
N-(4-cyanophenyl)-7-(diethylamino)-2-oxochromene-3-carboxamide
CID 5177672
4-[3-[7-(diethylamino)-2-oxochromen-3-yl]-3-oxoprop-1-enyl]benzoic acid
CID 78626318
N-[4-(diethylamino)phenyl]-2-oxochromene-3-carboxamide
CID 694759
N-(4-acetylphenyl)-7-(diethylamino)-2-iminochromene-3-carboxamide
CID 17373653
4-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]butyl dihydrogen phosphate
CID 25193373
7-(diethylamino)-N-(2-methoxyethyl)-N-methyl-2-oxochromene-3-carboxamide
CID 54453751
N-(3-azidopropyl)-7-(diethylamino)-2-oxochromene-3-carboxamide
CID 177467285
7-(diethylamino)-2-hydroxyimino-N-(4-methylphenyl)chromene-3-carboxamide
CID 5134370
N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxamide
CID 177070313

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CC)c1ccc2cc(C(=O)Nc3ccc(/C=C/C(=C\C=O)C(=O)OCCOCCNC(=O)c4ccc(/N=N/c5ccc(N(C)C)cc5)cc4)cc3)c(=O)oc2c1.
What is the InChIKey of 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?
The InChIKey is ZXEGOONHRKQYRG-DWBOLFRESA-N. The full InChI is InChI=1S/C45H46N6O8/c1-5-51(6-2)39-20-13-34-29-40(45(56)59-41(34)30-39)43(54)47-35-14-8-31(9-15-35)7-10-33(23-25-52)44(55)58-28-27-57-26-24-46-42(53)32-11-16-36(17-12-32)48-49-37-18-21-38(22-19-37)50(3)4/h7-23,25,29-30H,5-6,24,26-28H2,1-4H3,(H,46,53)(H,47,54)/b10-7+,33-23+,49-48+.
What are the key properties of 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?
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 has a molecular weight of 798.90 g/mol, XLogP of 7.50, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54590780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).