decyl acetate;decyl 2-[(4-ethynylphenyl)carbamoyl]benzoate;N-(4-ethynylphenyl)acetamide

C48H64N2O6 — CID 162240392

IUPACdecyl acetate;decyl 2-[(4-ethynylphenyl)carbamoyl]benzoate;N-(4-ethynylphenyl)acetamide
SMILESC#Cc1ccc(NC(=O)c2ccccc2C(=O)OCCCCCCCCCC)cc1.C#Cc1ccc(NC(C)=O)cc1.CCCCCCCCCCOC(C)=O
InChIInChI=1S/C26H31NO3.C12H24O2.C10H9NO/c1-3-5-6-7-8-9-10-13-20-30-26(29)24-15-12-11-14-23(24)25(28)27-22-18-16-21(4-2)17-19-22;1-3-4-5-6-7-8-9-10-11-14-12(2)13;1-3-9-4-6-10(7-5-9)11-8(2)12/h2,11-12,14-19H,3,5-10,13,20H2,1H3,(H,27,28);3-11H2,1-2H3;1,4-7H,2H3,(H,11,12)
InChIKeyZWPSMXPSZZTUTB-UHFFFAOYSA-N
MW765.05 g/mol
LogP11.53
Rot. Bonds22

About decyl acetate;decyl 2-[(4-ethynylphenyl)carbamoyl]benzoate;N-(4-ethynylphenyl)acetamide

decyl acetate;decyl 2-[(4-ethynylphenyl)carbamoyl]benzoate;N-(4-ethynylphenyl)acetamide (PubChem CID 162240392) has the molecular formula C48H64N2O6 and a molecular weight of 765.05 g/mol. Its IUPAC name is decyl acetate;decyl 2-[(4-ethynylphenyl)carbamoyl]benzoate;N-(4-ethynylphenyl)acetamide.

Molecular Properties

Compound Namedecyl acetate;decyl 2-[(4-ethynylphenyl)carbamoyl]benzoate;N-(4-ethynylphenyl)acetamide
PubChem CID162240392
Molecular FormulaC48H64N2O6
Molecular Weight765.05 g/mol
Exact Mass764.48
IUPAC Namedecyl acetate;decyl 2-[(4-ethynylphenyl)carbamoyl]benzoate;N-(4-ethynylphenyl)acetamide
SMILESC#Cc1ccc(NC(=O)c2ccccc2C(=O)OCCCCCCCCCC)cc1.C#Cc1ccc(NC(C)=O)cc1.CCCCCCCCCCOC(C)=O
InChIInChI=1S/C26H31NO3.C12H24O2.C10H9NO/c1-3-5-6-7-8-9-10-13-20-30-26(29)24-15-12-11-14-23(24)25(28)27-22-18-16-21(4-2)17-19-22;1-3-4-5-6-7-8-9-10-11-14-12(2)13;1-3-9-4-6-10(7-5-9)11-8(2)12/h2,11-12,14-19H,3,5-10,13,20H2,1H3,(H,27,28);3-11H2,1-2H3;1,4-7H,2H3,(H,11,12)
InChIKeyZWPSMXPSZZTUTB-UHFFFAOYSA-N
XLogP11.53
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.05
LogP ≤ 511.53
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 acetate;decyl 2-[(4-ethynylphenyl)carbamoyl]benzoate;N-(4-ethynylphenyl)acetamide 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

decyl 2-[[4-[(2-decoxycarbonylbenzoyl)amino]phenyl]carbamoyl]benzoate;bis(prop-1-yne)
CID 159227146
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 acetate;decyl 2-[(4-ethynylphenyl)carbamoyl]benzoate;N-(4-ethynylphenyl)acetamide?
The IUPAC name of decyl acetate;decyl 2-[(4-ethynylphenyl)carbamoyl]benzoate;N-(4-ethynylphenyl)acetamide (CID 162240392) is decyl acetate;decyl 2-[(4-ethynylphenyl)carbamoyl]benzoate;N-(4-ethynylphenyl)acetamide.
What is the SMILES notation for decyl acetate;decyl 2-[(4-ethynylphenyl)carbamoyl]benzoate;N-(4-ethynylphenyl)acetamide?
The canonical SMILES for decyl acetate;decyl 2-[(4-ethynylphenyl)carbamoyl]benzoate;N-(4-ethynylphenyl)acetamide is C#Cc1ccc(NC(=O)c2ccccc2C(=O)OCCCCCCCCCC)cc1.C#Cc1ccc(NC(C)=O)cc1.CCCCCCCCCCOC(C)=O.
What is the InChIKey of decyl acetate;decyl 2-[(4-ethynylphenyl)carbamoyl]benzoate;N-(4-ethynylphenyl)acetamide?
The InChIKey is ZWPSMXPSZZTUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO3.C12H24O2.C10H9NO/c1-3-5-6-7-8-9-10-13-20-30-26(29)24-15-12-11-14-23(24)25(28)27-22-18-16-21(4-2)17-19-22;1-3-4-5-6-7-8-9-10-11-14-12(2)13;1-3-9-4-6-10(7-5-9)11-8(2)12/h2,11-12,14-19H,3,5-10,13,20H2,1H3,(H,27,28);3-11H2,1-2H3;1,4-7H,2H3,(H,11,12).
What are the key properties of decyl acetate;decyl 2-[(4-ethynylphenyl)carbamoyl]benzoate;N-(4-ethynylphenyl)acetamide?
decyl acetate;decyl 2-[(4-ethynylphenyl)carbamoyl]benzoate;N-(4-ethynylphenyl)acetamide has a molecular weight of 765.05 g/mol, XLogP of 11.53, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for decyl acetate;decyl 2-[(4-ethynylphenyl)carbamoyl]benzoate;N-(4-ethynylphenyl)acetamide is sourced from PubChem (CID 162240392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).