2-[4-[[2-[2-[(3-isocyanatophenyl)carbamoyloxy]ethoxy]-4-nitrophenyl]diazenyl]-N-methylanilino]ethyl N-(3-isocyanatophenyl)carbamate

C33H28N8O9 — CID 88867129

IUPAC2-[4-[[2-[2-[(3-isocyanatophenyl)carbamoyloxy]ethoxy]-4-nitrophenyl]diazenyl]-N-methylanilino]ethyl N-(3-isocyanatophenyl)carbamate
SMILESCN(CCOC(=O)Nc1cccc(N=C=O)c1)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2OCCOC(=O)Nc2cccc(N=C=O)c2)cc1
InChIInChI=1S/C33H28N8O9/c1-40(14-15-49-32(44)36-26-6-2-4-24(18-26)34-21-42)28-10-8-23(9-11-28)38-39-30-13-12-29(41(46)47)20-31(30)48-16-17-50-33(45)37-27-7-3-5-25(19-27)35-22-43/h2-13,18-20H,14-17H2,1H3,(H,36,44)(H,37,45)/b39-38+
InChIKeyOUGLFPFXDXWPDA-YMZYAJTMSA-N
MW680.63 g/mol
LogP7.26
Rot. Bonds15

About 2-[4-[[2-[2-[(3-isocyanatophenyl)carbamoyloxy]ethoxy]-4-nitrophenyl]diazenyl]-N-methylanilino]ethyl N-(3-isocyanatophenyl)carbamate

2-[4-[[2-[2-[(3-isocyanatophenyl)carbamoyloxy]ethoxy]-4-nitrophenyl]diazenyl]-N-methylanilino]ethyl N-(3-isocyanatophenyl)carbamate (PubChem CID 88867129) has the molecular formula C33H28N8O9 and a molecular weight of 680.63 g/mol. Its IUPAC name is 2-[4-[[2-[2-[(3-isocyanatophenyl)carbamoyloxy]ethoxy]-4-nitrophenyl]diazenyl]-N-methylanilino]ethyl N-(3-isocyanatophenyl)carbamate.

Molecular Properties

Compound Name2-[4-[[2-[2-[(3-isocyanatophenyl)carbamoyloxy]ethoxy]-4-nitrophenyl]diazenyl]-N-methylanilino]ethyl N-(3-isocyanatophenyl)carbamate
PubChem CID88867129
Molecular FormulaC33H28N8O9
Molecular Weight680.63 g/mol
Exact Mass680.20
IUPAC Name2-[4-[[2-[2-[(3-isocyanatophenyl)carbamoyloxy]ethoxy]-4-nitrophenyl]diazenyl]-N-methylanilino]ethyl N-(3-isocyanatophenyl)carbamate
SMILESCN(CCOC(=O)Nc1cccc(N=C=O)c1)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2OCCOC(=O)Nc2cccc(N=C=O)c2)cc1
InChIInChI=1S/C33H28N8O9/c1-40(14-15-49-32(44)36-26-6-2-4-24(18-26)34-21-42)28-10-8-23(9-11-28)38-39-30-13-12-29(41(46)47)20-31(30)48-16-17-50-33(45)37-27-7-3-5-25(19-27)35-22-43/h2-13,18-20H,14-17H2,1H3,(H,36,44)(H,37,45)/b39-38+
InChIKeyOUGLFPFXDXWPDA-YMZYAJTMSA-N
XLogP7.26
TPSA215.85 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500680.63
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[5-(hydroxymethyl)-4-[[2-[2-[(3-isocyanatophenyl)carbamoyloxy]ethoxy]-4-nitrophenyl]diazenyl]-2-methoxyphenyl]diazenyl]-N-[2-[(3-isocyanatophenyl)carbamoyloxy]ethyl]anilino]ethyl N-(3-isocyanatophenyl)carbamate
CID 88867128
2-[2-[[4-[bis(pent-1-ynyl)amino]phenyl]diazenyl]-5-nitrophenoxy]ethyl benzoate
CID 102494691
2-[N-[2-(naphthalene-1-carbonyloxy)ethyl]-4-[(4-nitro-2-pent-4-ynoxyphenyl)diazenyl]anilino]ethyl naphthalene-1-carboxylate
CID 102381968
2-[N-methyl-4-[[4-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]anilino]ethyl 2-(2-aminopropan-2-yl)-2,3,3-trimethylbutanoate
CID 134516826
propyl N-(3-nitrophenyl)carbamate
CID 522989
2-(N-methyl-4-nitroanilino)ethyl acetate
CID 91724161
2-[2-(3-hydroxypropoxy)-4-nitrophenyl]ethyl N-[4-[bis(2-chloroethyl)amino]phenyl]carbamate
CID 70118603
2-[2-[[4-[5-[4-[2-[N-(2-benzoyloxyethyl)-4-[(4-ethylsulfonylphenyl)diazenyl]anilino]ethoxycarbonyl]phenyl]pent-4-ynyl-pent-4-ynylamino]phenyl]diazenyl]-5-nitrophenoxy]ethyl 2,3,4,5,6-pentafluorobenzoate
CID 139213449
2-methyl-5-[N-methyl-4-[(4-nitrophenyl)diazenyl]anilino]pent-1-en-3-one
CID 19879914
2-phenoxyethyl N-(2-methoxy-4-nitrophenyl)carbamate
CID 4276439
4-[4-(3-carboxylatopropoxy)-5-[[4-(dioctylamino)-2-methylphenyl]diazenyl]-2-[(4-nitrophenyl)diazenyl]phenoxy]butanoate
CID 131741528
1-[2-(N-methylanilino)ethyl]-3-(3-nitrophenyl)urea
CID 27870936

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[2-[(3-isocyanatophenyl)carbamoyloxy]ethoxy]-4-nitrophenyl]diazenyl]-N-methylanilino]ethyl N-(3-isocyanatophenyl)carbamate?
The IUPAC name of 2-[4-[[2-[2-[(3-isocyanatophenyl)carbamoyloxy]ethoxy]-4-nitrophenyl]diazenyl]-N-methylanilino]ethyl N-(3-isocyanatophenyl)carbamate (CID 88867129) is 2-[4-[[2-[2-[(3-isocyanatophenyl)carbamoyloxy]ethoxy]-4-nitrophenyl]diazenyl]-N-methylanilino]ethyl N-(3-isocyanatophenyl)carbamate.
What is the SMILES notation for 2-[4-[[2-[2-[(3-isocyanatophenyl)carbamoyloxy]ethoxy]-4-nitrophenyl]diazenyl]-N-methylanilino]ethyl N-(3-isocyanatophenyl)carbamate?
The canonical SMILES for 2-[4-[[2-[2-[(3-isocyanatophenyl)carbamoyloxy]ethoxy]-4-nitrophenyl]diazenyl]-N-methylanilino]ethyl N-(3-isocyanatophenyl)carbamate is CN(CCOC(=O)Nc1cccc(N=C=O)c1)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2OCCOC(=O)Nc2cccc(N=C=O)c2)cc1.
What is the InChIKey of 2-[4-[[2-[2-[(3-isocyanatophenyl)carbamoyloxy]ethoxy]-4-nitrophenyl]diazenyl]-N-methylanilino]ethyl N-(3-isocyanatophenyl)carbamate?
The InChIKey is OUGLFPFXDXWPDA-YMZYAJTMSA-N. The full InChI is InChI=1S/C33H28N8O9/c1-40(14-15-49-32(44)36-26-6-2-4-24(18-26)34-21-42)28-10-8-23(9-11-28)38-39-30-13-12-29(41(46)47)20-31(30)48-16-17-50-33(45)37-27-7-3-5-25(19-27)35-22-43/h2-13,18-20H,14-17H2,1H3,(H,36,44)(H,37,45)/b39-38+.
What are the key properties of 2-[4-[[2-[2-[(3-isocyanatophenyl)carbamoyloxy]ethoxy]-4-nitrophenyl]diazenyl]-N-methylanilino]ethyl N-(3-isocyanatophenyl)carbamate?
2-[4-[[2-[2-[(3-isocyanatophenyl)carbamoyloxy]ethoxy]-4-nitrophenyl]diazenyl]-N-methylanilino]ethyl N-(3-isocyanatophenyl)carbamate has a molecular weight of 680.63 g/mol, XLogP of 7.26, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[2-[(3-isocyanatophenyl)carbamoyloxy]ethoxy]-4-nitrophenyl]diazenyl]-N-methylanilino]ethyl N-(3-isocyanatophenyl)carbamate is sourced from PubChem (CID 88867129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).