decyl 2-[[4-[(2-decoxycarbonylbenzoyl)amino]phenyl]carbamoyl]benzoate;bis(prop-1-yne)

C48H64N2O6 — CID 159227146

IUPACdecyl 2-[[4-[(2-decoxycarbonylbenzoyl)amino]phenyl]carbamoyl]benzoate;bis(prop-1-yne)
SMILESC#CC.C#CC.CCCCCCCCCCOC(=O)c1ccccc1C(=O)Nc1ccc(NC(=O)c2ccccc2C(=O)OCCCCCCCCCC)cc1
InChIInChI=1S/C42H56N2O6.2C3H4/c1-3-5-7-9-11-13-15-21-31-49-41(47)37-25-19-17-23-35(37)39(45)43-33-27-29-34(30-28-33)44-40(46)36-24-18-20-26-38(36)42(48)50-32-22-16-14-12-10-8-6-4-2;2*1-3-2/h17-20,23-30H,3-16,21-22,31-32H2,1-2H3,(H,43,45)(H,44,46);2*1H,2H3
InChIKeyKSKWSPZEZMAIDH-UHFFFAOYSA-N
MW765.05 g/mol
LogP12.07
Rot. Bonds24

About decyl 2-[[4-[(2-decoxycarbonylbenzoyl)amino]phenyl]carbamoyl]benzoate;bis(prop-1-yne)

decyl 2-[[4-[(2-decoxycarbonylbenzoyl)amino]phenyl]carbamoyl]benzoate;bis(prop-1-yne) (PubChem CID 159227146) has the molecular formula C48H64N2O6 and a molecular weight of 765.05 g/mol. Its IUPAC name is decyl 2-[[4-[(2-decoxycarbonylbenzoyl)amino]phenyl]carbamoyl]benzoate;bis(prop-1-yne).

Molecular Properties

Compound Namedecyl 2-[[4-[(2-decoxycarbonylbenzoyl)amino]phenyl]carbamoyl]benzoate;bis(prop-1-yne)
PubChem CID159227146
Molecular FormulaC48H64N2O6
Molecular Weight765.05 g/mol
Exact Mass764.48
IUPAC Namedecyl 2-[[4-[(2-decoxycarbonylbenzoyl)amino]phenyl]carbamoyl]benzoate;bis(prop-1-yne)
SMILESC#CC.C#CC.CCCCCCCCCCOC(=O)c1ccccc1C(=O)Nc1ccc(NC(=O)c2ccccc2C(=O)OCCCCCCCCCC)cc1
InChIInChI=1S/C42H56N2O6.2C3H4/c1-3-5-7-9-11-13-15-21-31-49-41(47)37-25-19-17-23-35(37)39(45)43-33-27-29-34(30-28-33)44-40(46)36-24-18-20-26-38(36)42(48)50-32-22-16-14-12-10-8-6-4-2;2*1-3-2/h17-20,23-30H,3-16,21-22,31-32H2,1-2H3,(H,43,45)(H,44,46);2*1H,2H3
InChIKeyKSKWSPZEZMAIDH-UHFFFAOYSA-N
XLogP12.07
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.05
LogP ≤ 512.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze decyl 2-[[4-[(2-decoxycarbonylbenzoyl)amino]phenyl]carbamoyl]benzoate;bis(prop-1-yne) with MolForge

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Related Compounds

decyl acetate;decyl 2-[(4-ethynylphenyl)carbamoyl]benzoate;N-(4-ethynylphenyl)acetamide
CID 162240392
CID 172705473
CID 172705473
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
ditridecyl benzene-1,2-dicarboxylate
CID 8379
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936
2-O-decyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423868
2-[(4-hexoxycarbonylphenyl)carbamoyl]benzoate
CID 3544823
dioctyl benzene-1,2-dicarboxylate;dihydrate
CID 174523896
benzene;ditridecyl benzene-1,2-dicarboxylate
CID 141316421

Frequently Asked Questions

What is the IUPAC name of decyl 2-[[4-[(2-decoxycarbonylbenzoyl)amino]phenyl]carbamoyl]benzoate;bis(prop-1-yne)?
The IUPAC name of decyl 2-[[4-[(2-decoxycarbonylbenzoyl)amino]phenyl]carbamoyl]benzoate;bis(prop-1-yne) (CID 159227146) is decyl 2-[[4-[(2-decoxycarbonylbenzoyl)amino]phenyl]carbamoyl]benzoate;bis(prop-1-yne).
What is the SMILES notation for decyl 2-[[4-[(2-decoxycarbonylbenzoyl)amino]phenyl]carbamoyl]benzoate;bis(prop-1-yne)?
The canonical SMILES for decyl 2-[[4-[(2-decoxycarbonylbenzoyl)amino]phenyl]carbamoyl]benzoate;bis(prop-1-yne) is C#CC.C#CC.CCCCCCCCCCOC(=O)c1ccccc1C(=O)Nc1ccc(NC(=O)c2ccccc2C(=O)OCCCCCCCCCC)cc1.
What is the InChIKey of decyl 2-[[4-[(2-decoxycarbonylbenzoyl)amino]phenyl]carbamoyl]benzoate;bis(prop-1-yne)?
The InChIKey is KSKWSPZEZMAIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56N2O6.2C3H4/c1-3-5-7-9-11-13-15-21-31-49-41(47)37-25-19-17-23-35(37)39(45)43-33-27-29-34(30-28-33)44-40(46)36-24-18-20-26-38(36)42(48)50-32-22-16-14-12-10-8-6-4-2;2*1-3-2/h17-20,23-30H,3-16,21-22,31-32H2,1-2H3,(H,43,45)(H,44,46);2*1H,2H3.
What are the key properties of decyl 2-[[4-[(2-decoxycarbonylbenzoyl)amino]phenyl]carbamoyl]benzoate;bis(prop-1-yne)?
decyl 2-[[4-[(2-decoxycarbonylbenzoyl)amino]phenyl]carbamoyl]benzoate;bis(prop-1-yne) has a molecular weight of 765.05 g/mol, XLogP of 12.07, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 2-[[4-[(2-decoxycarbonylbenzoyl)amino]phenyl]carbamoyl]benzoate;bis(prop-1-yne) is sourced from PubChem (CID 159227146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).