[2-cyano-3-isocyano-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate

C48H44N2O10 — CID 59582828

IUPAC[2-cyano-3-isocyano-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
SMILES[C-]#[N+]c1c(OC(=O)c2ccc3cc(OCCCCCCOC(=O)C=C)ccc3c2)ccc(OC(=O)c2ccc3cc(OCCCCCCOC(=O)C=C)ccc3c2)c1C#N
InChIInChI=1S/C48H44N2O10/c1-4-44(51)57-26-12-8-6-10-24-55-39-20-18-33-28-37(16-14-35(33)30-39)47(53)59-42-22-23-43(46(50-3)41(42)32-49)60-48(54)38-17-15-36-31-40(21-19-34(36)29-38)56-25-11-7-9-13-27-58-45(52)5-2/h4-5,14-23,28-31H,1-2,6-13,24-27H2
InChIKeyZNNYRQBMIYCYNM-UHFFFAOYSA-N
MW808.88 g/mol
LogP10.19
Rot. Bonds22

About [2-cyano-3-isocyano-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate

[2-cyano-3-isocyano-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate (PubChem CID 59582828) has the molecular formula C48H44N2O10 and a molecular weight of 808.88 g/mol. Its IUPAC name is [2-cyano-3-isocyano-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-cyano-3-isocyano-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
PubChem CID59582828
Molecular FormulaC48H44N2O10
Molecular Weight808.88 g/mol
Exact Mass808.30
IUPAC Name[2-cyano-3-isocyano-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
SMILES[C-]#[N+]c1c(OC(=O)c2ccc3cc(OCCCCCCOC(=O)C=C)ccc3c2)ccc(OC(=O)c2ccc3cc(OCCCCCCOC(=O)C=C)ccc3c2)c1C#N
InChIInChI=1S/C48H44N2O10/c1-4-44(51)57-26-12-8-6-10-24-55-39-20-18-33-28-37(16-14-35(33)30-39)47(53)59-42-22-23-43(46(50-3)41(42)32-49)60-48(54)38-17-15-36-31-40(21-19-34(36)29-38)56-25-11-7-9-13-27-58-45(52)5-2/h4-5,14-23,28-31H,1-2,6-13,24-27H2
InChIKeyZNNYRQBMIYCYNM-UHFFFAOYSA-N
XLogP10.19
TPSA151.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.88
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-cyano-3-isocyano-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate 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-cyano-3-isocyano-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 170657657
[3-hydroxy-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 89003490
[1-[2-[6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalene-2-carbonyl]oxynaphthalen-1-yl]naphthalen-2-yl] 6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalene-2-carboxylate;[1-[2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-cyanobenzoate;[4-[1-[2-[4-[6-(4-prop-2-enoyloxybutoxy)naphthalene-2-carbonyl]oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxycarbonylphenyl] 6-(4-prop-2-enoyloxybutoxy)naphthalene-2-carboxylate;[1-[2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-cyanobenzoate;[1-[2-[6-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxynaphthalene-2-carbonyl]oxynaphthalen-1-yl]naphthalen-2-yl] 6-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxynaphthalene-2-carboxylate;[1-[2-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxynaphthalen-1-yl]naphthalen-2-yl] 4-cyanobenzoate
CID 158211855
(2,4-dimethylphenyl) 6-(4-prop-2-enoyloxybutoxy)naphthalene-2-carboxylate
CID 90050408
4-[6-[3-ethyl-4-(6-prop-2-enoyloxynaphthalene-2-carbonyl)oxyphenoxy]carbonylnaphthalen-2-yl]oxybutyl 6-(8-prop-2-enoyloxyoctoxy)naphthalene-2-carboxylate
CID 59181147
[2-methyl-4-(2-methyl-4-propylphenoxy)carbonylphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 118581891
[3-propanoyl-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate
CID 59582800
[4-[4-cyano-2-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 18979510
[3,4-bis[[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxy]phenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 23355747
(4-isocyanophenyl) 3-[4-[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxybenzoyl]oxybenzoate
CID 59147884
[2,3-difluoro-4-[4-(10-prop-2-enoyloxydecoxy)benzoyl]oxyphenyl] 4-(10-prop-2-enoyloxydecoxy)benzoate
CID 158987086
(2-cyanophenyl) 4-[4-(5-prop-2-enoyloxypentoxy)phenyl]benzoate
CID 22445802

Frequently Asked Questions

What is the IUPAC name of [2-cyano-3-isocyano-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate?
The IUPAC name of [2-cyano-3-isocyano-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate (CID 59582828) is [2-cyano-3-isocyano-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate.
What is the SMILES notation for [2-cyano-3-isocyano-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate?
The canonical SMILES for [2-cyano-3-isocyano-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate is [C-]#[N+]c1c(OC(=O)c2ccc3cc(OCCCCCCOC(=O)C=C)ccc3c2)ccc(OC(=O)c2ccc3cc(OCCCCCCOC(=O)C=C)ccc3c2)c1C#N.
What is the InChIKey of [2-cyano-3-isocyano-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate?
The InChIKey is ZNNYRQBMIYCYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44N2O10/c1-4-44(51)57-26-12-8-6-10-24-55-39-20-18-33-28-37(16-14-35(33)30-39)47(53)59-42-22-23-43(46(50-3)41(42)32-49)60-48(54)38-17-15-36-31-40(21-19-34(36)29-38)56-25-11-7-9-13-27-58-45(52)5-2/h4-5,14-23,28-31H,1-2,6-13,24-27H2.
What are the key properties of [2-cyano-3-isocyano-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate?
[2-cyano-3-isocyano-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate has a molecular weight of 808.88 g/mol, XLogP of 10.19, 22 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-3-isocyano-4-[6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carbonyl]oxyphenyl] 6-(6-prop-2-enoyloxyhexoxy)naphthalene-2-carboxylate is sourced from PubChem (CID 59582828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).