2-benzofuran-1,3-dione;N,N-diethylethanamine;4-hydroxybutyl prop-2-enoate;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;triethylazanium

C42H63N2O12+ — CID 159873415

IUPAC2-benzofuran-1,3-dione;N,N-diethylethanamine;4-hydroxybutyl prop-2-enoate;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;triethylazanium
SMILESC=CC(=O)OCCCCO.C=CC(=O)OCCCCOC(=O)c1ccccc1C(=O)O.CCN(CC)CC.CC[NH+](CC)CC.O=C1OC(=O)c2ccccc21
InChIInChI=1S/C15H16O6.C8H4O3.C7H12O3.2C6H15N/c1-2-13(16)20-9-5-6-10-21-15(19)12-8-4-3-7-11(12)14(17)18;9-7-5-3-1-2-4-6(5)8(10)11-7;1-2-7(9)10-6-4-3-5-8;2*1-4-7(5-2)6-3/h2-4,7-8H,1,5-6,9-10H2,(H,17,18);1-4H;2,8H,1,3-6H2;2*4-6H2,1-3H3/p+1
InChIKeyNSPFLEHJBRSRMC-UHFFFAOYSA-O
MW787.97 g/mol
LogP4.82
Rot. Bonds19

About 2-benzofuran-1,3-dione;N,N-diethylethanamine;4-hydroxybutyl prop-2-enoate;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;triethylazanium

2-benzofuran-1,3-dione;N,N-diethylethanamine;4-hydroxybutyl prop-2-enoate;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;triethylazanium (PubChem CID 159873415) has the molecular formula C42H63N2O12+ and a molecular weight of 787.97 g/mol. Its IUPAC name is 2-benzofuran-1,3-dione;N,N-diethylethanamine;4-hydroxybutyl prop-2-enoate;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;triethylazanium.

Molecular Properties

Compound Name2-benzofuran-1,3-dione;N,N-diethylethanamine;4-hydroxybutyl prop-2-enoate;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;triethylazanium
PubChem CID159873415
Molecular FormulaC42H63N2O12+
Molecular Weight787.97 g/mol
Exact Mass787.44
IUPAC Name2-benzofuran-1,3-dione;N,N-diethylethanamine;4-hydroxybutyl prop-2-enoate;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;triethylazanium
SMILESC=CC(=O)OCCCCO.C=CC(=O)OCCCCOC(=O)c1ccccc1C(=O)O.CCN(CC)CC.CC[NH+](CC)CC.O=C1OC(=O)c2ccccc21
InChIInChI=1S/C15H16O6.C8H4O3.C7H12O3.2C6H15N/c1-2-13(16)20-9-5-6-10-21-15(19)12-8-4-3-7-11(12)14(17)18;9-7-5-3-1-2-4-6(5)8(10)11-7;1-2-7(9)10-6-4-3-5-8;2*1-4-7(5-2)6-3/h2-4,7-8H,1,5-6,9-10H2,(H,17,18);1-4H;2,8H,1,3-6H2;2*4-6H2,1-3H3/p+1
InChIKeyNSPFLEHJBRSRMC-UHFFFAOYSA-O
XLogP4.82
TPSA187.48 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.97
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-benzofuran-1,3-dione;N,N-diethylethanamine;4-hydroxybutyl prop-2-enoate;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;triethylazanium 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-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;triethylazanium
CID 159862866
2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;tributylazanium
CID 161362423
methyl-bis[2-(2-methylprop-2-enoyloxy)ethyl]azanium;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid
CID 162264942
bis(25-prop-2-enoyloxypentacosyl) benzene-1,2-dicarboxylate
CID 101299992
bis(37-prop-2-enoyloxyheptatriacontyl) benzene-1,2-dicarboxylate
CID 101300004
phthalic acid;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162086806
2-(4-but-2-enoyloxybutoxycarbonyl)benzoic acid
CID 159131778
ethene;2-octoxycarbonylbenzoic acid
CID 157320546
benzoic acid;3-hydroxypropyl prop-2-enoate
CID 161094010
2-[4-(12-prop-2-enoyloxydodecoxy)phenoxy]carbonylbenzoic acid
CID 67719817
bis(3-butyl-1H-imidazol-3-ium);2-[2-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoic acid;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid
CID 159961334
2-butoxycarbonylbenzoic acid;hydrate
CID 141267368

Frequently Asked Questions

What is the IUPAC name of 2-benzofuran-1,3-dione;N,N-diethylethanamine;4-hydroxybutyl prop-2-enoate;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;triethylazanium?
The IUPAC name of 2-benzofuran-1,3-dione;N,N-diethylethanamine;4-hydroxybutyl prop-2-enoate;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;triethylazanium (CID 159873415) is 2-benzofuran-1,3-dione;N,N-diethylethanamine;4-hydroxybutyl prop-2-enoate;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;triethylazanium.
What is the SMILES notation for 2-benzofuran-1,3-dione;N,N-diethylethanamine;4-hydroxybutyl prop-2-enoate;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;triethylazanium?
The canonical SMILES for 2-benzofuran-1,3-dione;N,N-diethylethanamine;4-hydroxybutyl prop-2-enoate;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;triethylazanium is C=CC(=O)OCCCCO.C=CC(=O)OCCCCOC(=O)c1ccccc1C(=O)O.CCN(CC)CC.CC[NH+](CC)CC.O=C1OC(=O)c2ccccc21.
What is the InChIKey of 2-benzofuran-1,3-dione;N,N-diethylethanamine;4-hydroxybutyl prop-2-enoate;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;triethylazanium?
The InChIKey is NSPFLEHJBRSRMC-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H16O6.C8H4O3.C7H12O3.2C6H15N/c1-2-13(16)20-9-5-6-10-21-15(19)12-8-4-3-7-11(12)14(17)18;9-7-5-3-1-2-4-6(5)8(10)11-7;1-2-7(9)10-6-4-3-5-8;2*1-4-7(5-2)6-3/h2-4,7-8H,1,5-6,9-10H2,(H,17,18);1-4H;2,8H,1,3-6H2;2*4-6H2,1-3H3/p+1.
What are the key properties of 2-benzofuran-1,3-dione;N,N-diethylethanamine;4-hydroxybutyl prop-2-enoate;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;triethylazanium?
2-benzofuran-1,3-dione;N,N-diethylethanamine;4-hydroxybutyl prop-2-enoate;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;triethylazanium has a molecular weight of 787.97 g/mol, XLogP of 4.82, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzofuran-1,3-dione;N,N-diethylethanamine;4-hydroxybutyl prop-2-enoate;2-(4-prop-2-enoyloxybutoxycarbonyl)benzoic acid;triethylazanium is sourced from PubChem (CID 159873415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).