3-hydroxy-N-(2-methylphenyl)-4-[[9-oxo-7-[[3-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]oxybut-1-en-2-yl]diazenyl]fluoren-2-yl]diazenyl]naphthalene-2-carboxamide

C42H30N8O6 — CID 136628099

IUPAC3-hydroxy-N-(2-methylphenyl)-4-[[9-oxo-7-[[3-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]oxybut-1-en-2-yl]diazenyl]fluoren-2-yl]diazenyl]naphthalene-2-carboxamide
SMILESCC(=O)C(=CONc1ccc2[nH]c(=O)[nH]c2c1)/N=N/c1ccc2c(c1)C(=O)c1cc(/N=N/c3c(O)c(C(=O)Nc4ccccc4C)cc4ccccc34)ccc1-2
InChIInChI=1S/C42H30N8O6/c1-22-7-3-6-10-34(22)43-41(54)33-17-24-8-4-5-9-28(24)38(40(33)53)49-47-26-12-15-30-29-14-11-25(18-31(29)39(52)32(30)19-26)46-48-37(23(2)51)21-56-50-27-13-16-35-36(20-27)45-42(55)44-35/h3-21,50,53H,1-2H3,(H,43,54)(H2,44,45,55)/b37-21?,48-46+,49-47+
InChIKeyIETGJSRUOVITLF-PGOFSBJMSA-N
MW742.75 g/mol
LogP9.46
Rot. Bonds10

About 3-hydroxy-N-(2-methylphenyl)-4-[[9-oxo-7-[[3-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]oxybut-1-en-2-yl]diazenyl]fluoren-2-yl]diazenyl]naphthalene-2-carboxamide

3-hydroxy-N-(2-methylphenyl)-4-[[9-oxo-7-[[3-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]oxybut-1-en-2-yl]diazenyl]fluoren-2-yl]diazenyl]naphthalene-2-carboxamide (PubChem CID 136628099) has the molecular formula C42H30N8O6 and a molecular weight of 742.75 g/mol. Its IUPAC name is 3-hydroxy-N-(2-methylphenyl)-4-[[9-oxo-7-[[3-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]oxybut-1-en-2-yl]diazenyl]fluoren-2-yl]diazenyl]naphthalene-2-carboxamide.

Molecular Properties

Compound Name3-hydroxy-N-(2-methylphenyl)-4-[[9-oxo-7-[[3-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]oxybut-1-en-2-yl]diazenyl]fluoren-2-yl]diazenyl]naphthalene-2-carboxamide
PubChem CID136628099
Molecular FormulaC42H30N8O6
Molecular Weight742.75 g/mol
Exact Mass742.23
IUPAC Name3-hydroxy-N-(2-methylphenyl)-4-[[9-oxo-7-[[3-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]oxybut-1-en-2-yl]diazenyl]fluoren-2-yl]diazenyl]naphthalene-2-carboxamide
SMILESCC(=O)C(=CONc1ccc2[nH]c(=O)[nH]c2c1)/N=N/c1ccc2c(c1)C(=O)c1cc(/N=N/c3c(O)c(C(=O)Nc4ccccc4C)cc4ccccc34)ccc1-2
InChIInChI=1S/C42H30N8O6/c1-22-7-3-6-10-34(22)43-41(54)33-17-24-8-4-5-9-28(24)38(40(33)53)49-47-26-12-15-30-29-14-11-25(18-31(29)39(52)32(30)19-26)46-48-37(23(2)51)21-56-50-27-13-16-35-36(20-27)45-42(55)44-35/h3-21,50,53H,1-2H3,(H,43,54)(H2,44,45,55)/b37-21?,48-46+,49-47+
InChIKeyIETGJSRUOVITLF-PGOFSBJMSA-N
XLogP9.46
TPSA202.82 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500742.75
LogP ≤ 59.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-4-phenyldiazenylnaphthalene-2-carboxamide;methane
CID 162195447
4-[[7-[[3-[(2-chlorophenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-9-oxofluoren-2-yl]diazenyl]-3-hydroxy-N-(2-methoxyphenyl)naphthalene-2-carboxamide
CID 135731631
3-hydroxy-4-[[7-[[2-hydroxy-3-[(3-methylphenyl)carbamoyl]naphthalen-1-yl]diazenyl]-9-oxofluoren-2-yl]diazenyl]-N-phenylnaphthalene-2-carboxamide
CID 135731626
4-[[7-[[3-[(2-chloroanilino)oxymethyl]-2-hydroxynaphthalen-1-yl]diazenyl]-9-oxofluoren-2-yl]diazenyl]-3-hydroxy-N-[4-[(E)-2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethenyl]phenyl]naphthalene-2-carboxamide
CID 20676679
N-(3-chlorophenyl)-4-[[7-[[3-[(3-chlorophenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-9-oxofluoren-2-yl]diazenyl]-3-hydroxynaphthalene-2-carboxamide
CID 135584933
4-[[7-[[3-[(3-formylphenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-9-oxofluoren-2-yl]diazenyl]-3-hydroxy-N-phenylnaphthalene-2-carboxamide
CID 135731638
ethyl 2-[[4-[(1,3-dioxoisoindol-5-yl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]benzoate
CID 136854397
N-(2,4-dimethylphenyl)-3-hydroxy-4-phenyldiazenylnaphthalene-2-carboxamide
CID 3798515
5-(4-chloroanilino)-4-[[9-[[8-chloro-3-[(2-ethylphenyl)-(hydroxyamino)methyl]-2-hydroxy-11H-benzo[a]carbazol-1-yl]diazenyl]-7-oxobenzo[a]phenalen-3-yl]diazenyl]-3-hydroxy-6-methyl-N-(2-methylphenyl)naphthalene-2-carboxamide
CID 20718159
N-(4-ethoxyphenyl)-3-hydroxy-4-phenyldiazenylnaphthalene-2-carboxamide
CID 155007361
4-[(2-chloro-3-methylphenyl)diazenyl]-N-[4-[[4-[(2-chloro-3-methylphenyl)diazenyl]-3-hydroxynaphthalene-2-carbonyl]amino]phenyl]-3-hydroxynaphthalene-2-carboxamide
CID 136854780
1,4-bis(4-chlorophenyl)-3-hydroxy-2H-pyrrolo[3,4-c]pyrrol-6-one;4-[(4-carbamoylphenyl)diazenyl]-N-(2-ethoxyphenyl)-3-hydroxynaphthalene-2-carboxamide;2-[(4-chloro-2-nitrophenyl)diazenyl]-3-hydroxy-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)but-2-enamide
CID 157053761

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-(2-methylphenyl)-4-[[9-oxo-7-[[3-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]oxybut-1-en-2-yl]diazenyl]fluoren-2-yl]diazenyl]naphthalene-2-carboxamide?
The IUPAC name of 3-hydroxy-N-(2-methylphenyl)-4-[[9-oxo-7-[[3-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]oxybut-1-en-2-yl]diazenyl]fluoren-2-yl]diazenyl]naphthalene-2-carboxamide (CID 136628099) is 3-hydroxy-N-(2-methylphenyl)-4-[[9-oxo-7-[[3-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]oxybut-1-en-2-yl]diazenyl]fluoren-2-yl]diazenyl]naphthalene-2-carboxamide.
What is the SMILES notation for 3-hydroxy-N-(2-methylphenyl)-4-[[9-oxo-7-[[3-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]oxybut-1-en-2-yl]diazenyl]fluoren-2-yl]diazenyl]naphthalene-2-carboxamide?
The canonical SMILES for 3-hydroxy-N-(2-methylphenyl)-4-[[9-oxo-7-[[3-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]oxybut-1-en-2-yl]diazenyl]fluoren-2-yl]diazenyl]naphthalene-2-carboxamide is CC(=O)C(=CONc1ccc2[nH]c(=O)[nH]c2c1)/N=N/c1ccc2c(c1)C(=O)c1cc(/N=N/c3c(O)c(C(=O)Nc4ccccc4C)cc4ccccc34)ccc1-2.
What is the InChIKey of 3-hydroxy-N-(2-methylphenyl)-4-[[9-oxo-7-[[3-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]oxybut-1-en-2-yl]diazenyl]fluoren-2-yl]diazenyl]naphthalene-2-carboxamide?
The InChIKey is IETGJSRUOVITLF-PGOFSBJMSA-N. The full InChI is InChI=1S/C42H30N8O6/c1-22-7-3-6-10-34(22)43-41(54)33-17-24-8-4-5-9-28(24)38(40(33)53)49-47-26-12-15-30-29-14-11-25(18-31(29)39(52)32(30)19-26)46-48-37(23(2)51)21-56-50-27-13-16-35-36(20-27)45-42(55)44-35/h3-21,50,53H,1-2H3,(H,43,54)(H2,44,45,55)/b37-21?,48-46+,49-47+.
What are the key properties of 3-hydroxy-N-(2-methylphenyl)-4-[[9-oxo-7-[[3-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]oxybut-1-en-2-yl]diazenyl]fluoren-2-yl]diazenyl]naphthalene-2-carboxamide?
3-hydroxy-N-(2-methylphenyl)-4-[[9-oxo-7-[[3-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]oxybut-1-en-2-yl]diazenyl]fluoren-2-yl]diazenyl]naphthalene-2-carboxamide has a molecular weight of 742.75 g/mol, XLogP of 9.46, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-(2-methylphenyl)-4-[[9-oxo-7-[[3-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]oxybut-1-en-2-yl]diazenyl]fluoren-2-yl]diazenyl]naphthalene-2-carboxamide is sourced from PubChem (CID 136628099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).