2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;2-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole

C33H34N2O10 — CID 67107795

IUPAC2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;2-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole
SMILESCOc1ccc2c(c1OC)CCCC2C1=NCCN1.O=C(O)C(O)(C(=O)c1ccccc1)C(O)(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C18H14O8.C15H20N2O2/c19-13(11-7-3-1-4-8-11)17(25,15(21)22)18(26,16(23)24)14(20)12-9-5-2-6-10-12;1-18-13-7-6-10-11(14(13)19-2)4-3-5-12(10)15-16-8-9-17-15/h1-10,25-26H,(H,21,22)(H,23,24);6-7,12H,3-5,8-9H2,1-2H3,(H,16,17)
InChIKeyICFBDACOAMRJRT-UHFFFAOYSA-N
MW618.64 g/mol
LogP2.51
Rot. Bonds10

About 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;2-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole

2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;2-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole (PubChem CID 67107795) has the molecular formula C33H34N2O10 and a molecular weight of 618.64 g/mol. Its IUPAC name is 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;2-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole.

Molecular Properties

Compound Name2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;2-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole
PubChem CID67107795
Molecular FormulaC33H34N2O10
Molecular Weight618.64 g/mol
Exact Mass618.22
IUPAC Name2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;2-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole
SMILESCOc1ccc2c(c1OC)CCCC2C1=NCCN1.O=C(O)C(O)(C(=O)c1ccccc1)C(O)(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C18H14O8.C15H20N2O2/c19-13(11-7-3-1-4-8-11)17(25,15(21)22)18(26,16(23)24)14(20)12-9-5-2-6-10-12;1-18-13-7-6-10-11(14(13)19-2)4-3-5-12(10)15-16-8-9-17-15/h1-10,25-26H,(H,21,22)(H,23,24);6-7,12H,3-5,8-9H2,1-2H3,(H,16,17)
InChIKeyICFBDACOAMRJRT-UHFFFAOYSA-N
XLogP2.51
TPSA192.05 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500618.64
LogP ≤ 52.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;2-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole 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

(2S,3S)-2,3-dibenzoyloxybutanedioic acid;2-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole
CID 67107796

Frequently Asked Questions

What is the IUPAC name of 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;2-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole?
The IUPAC name of 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;2-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole (CID 67107795) is 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;2-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole.
What is the SMILES notation for 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;2-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole?
The canonical SMILES for 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;2-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole is COc1ccc2c(c1OC)CCCC2C1=NCCN1.O=C(O)C(O)(C(=O)c1ccccc1)C(O)(C(=O)O)C(=O)c1ccccc1.
What is the InChIKey of 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;2-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole?
The InChIKey is ICFBDACOAMRJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O8.C15H20N2O2/c19-13(11-7-3-1-4-8-11)17(25,15(21)22)18(26,16(23)24)14(20)12-9-5-2-6-10-12;1-18-13-7-6-10-11(14(13)19-2)4-3-5-12(10)15-16-8-9-17-15/h1-10,25-26H,(H,21,22)(H,23,24);6-7,12H,3-5,8-9H2,1-2H3,(H,16,17).
What are the key properties of 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;2-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole?
2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;2-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole has a molecular weight of 618.64 g/mol, XLogP of 2.51, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibenzoyl-2,3-dihydroxybutanedioic acid;2-(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-4,5-dihydro-1H-imidazole is sourced from PubChem (CID 67107795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).