(E)-but-2-enedioic acid;bis(6-methylquinoline)

C24H22N2O4 — CID 139196250

IUPAC(E)-but-2-enedioic acid;bis(6-methylquinoline)
SMILESCc1ccc2ncccc2c1.Cc1ccc2ncccc2c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C10H9N.C4H4O4/c2*1-8-4-5-10-9(7-8)3-2-6-11-10;5-3(6)1-2-4(7)8/h2*2-7H,1H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeyZXOQBJLWQXXZSA-WXXKFALUSA-N
MW402.45 g/mol
LogP4.80
Rot. Bonds2

About (E)-but-2-enedioic acid;bis(6-methylquinoline)

(E)-but-2-enedioic acid;bis(6-methylquinoline) (PubChem CID 139196250) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;bis(6-methylquinoline).

Molecular Properties

Compound Name(E)-but-2-enedioic acid;bis(6-methylquinoline)
PubChem CID139196250
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name(E)-but-2-enedioic acid;bis(6-methylquinoline)
SMILESCc1ccc2ncccc2c1.Cc1ccc2ncccc2c1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C10H9N.C4H4O4/c2*1-8-4-5-10-9(7-8)3-2-6-11-10;5-3(6)1-2-4(7)8/h2*2-7H,1H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeyZXOQBJLWQXXZSA-WXXKFALUSA-N
XLogP4.80
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

6-methylquinoline
CID 7059
acetic acid;hydrogen peroxide;6-methyl-1-oxidoquinolin-1-ium;6-methylquinoline
CID 157442329
iodoethane;6-methylquinoline
CID 160581758
4-methylpyridine;6-methylquinoline
CID 142243578
6-(3-methylphenyl)quinoline
CID 4185278
ethane;quinoline-6-carboxylic acid
CID 91364452
acetic acid;quinoline
CID 67159702
(E)-3-(4-methylphenyl)-N-quinolin-6-ylprop-2-enamide
CID 55731322
ethane;6-methylisoquinoline;6-methylquinoline
CID 142912911
(E)-3-(6-nitrosoquinolin-7-yl)prop-2-enoic acid
CID 142887367
2-(4-methylphenyl)-1-quinolin-6-ylethanone
CID 63096314
N,4-dimethyl-N-(quinolin-6-ylmethyl)benzamide
CID 121451784

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;bis(6-methylquinoline)?
The IUPAC name of (E)-but-2-enedioic acid;bis(6-methylquinoline) (CID 139196250) is (E)-but-2-enedioic acid;bis(6-methylquinoline).
What is the SMILES notation for (E)-but-2-enedioic acid;bis(6-methylquinoline)?
The canonical SMILES for (E)-but-2-enedioic acid;bis(6-methylquinoline) is Cc1ccc2ncccc2c1.Cc1ccc2ncccc2c1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;bis(6-methylquinoline)?
The InChIKey is ZXOQBJLWQXXZSA-WXXKFALUSA-N. The full InChI is InChI=1S/2C10H9N.C4H4O4/c2*1-8-4-5-10-9(7-8)3-2-6-11-10;5-3(6)1-2-4(7)8/h2*2-7H,1H3;1-2H,(H,5,6)(H,7,8)/b;;2-1+.
What are the key properties of (E)-but-2-enedioic acid;bis(6-methylquinoline)?
(E)-but-2-enedioic acid;bis(6-methylquinoline) has a molecular weight of 402.45 g/mol, XLogP of 4.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;bis(6-methylquinoline) is sourced from PubChem (CID 139196250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).