bis(4-(3-chlorophenyl)-6-[(4-chlorophenyl)-imidazol-1-ylmethyl]-1-(2-methoxyethyl)quinolin-2-one);oxalic acid

C62H52Cl4N6O16 — CID 11982912

IUPACbis(4-(3-chlorophenyl)-6-[(4-chlorophenyl)-imidazol-1-ylmethyl]-1-(2-methoxyethyl)quinolin-2-one);oxalic acid
SMILESCOCCn1c(=O)cc(-c2cccc(Cl)c2)c2cc(C(c3ccc(Cl)cc3)n3ccnc3)ccc21.COCCn1c(=O)cc(-c2cccc(Cl)c2)c2cc(C(c3ccc(Cl)cc3)n3ccnc3)ccc21.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/2C28H23Cl2N3O2.3C2H2O4/c2*1-35-14-13-33-26-10-7-21(28(32-12-11-31-18-32)19-5-8-22(29)9-6-19)16-25(26)24(17-27(33)34)20-3-2-4-23(30)15-20;3*3-1(4)2(5)6/h2*2-12,15-18,28H,13-14H2,1H3;3*(H,3,4)(H,5,6)
InChIKeyKGMVJYMEKFXXNL-UHFFFAOYSA-N
MW1278.94 g/mol
LogP10.38
Rot. Bonds14

About bis(4-(3-chlorophenyl)-6-[(4-chlorophenyl)-imidazol-1-ylmethyl]-1-(2-methoxyethyl)quinolin-2-one);oxalic acid

bis(4-(3-chlorophenyl)-6-[(4-chlorophenyl)-imidazol-1-ylmethyl]-1-(2-methoxyethyl)quinolin-2-one);oxalic acid (PubChem CID 11982912) has the molecular formula C62H52Cl4N6O16 and a molecular weight of 1278.94 g/mol. Its IUPAC name is bis(4-(3-chlorophenyl)-6-[(4-chlorophenyl)-imidazol-1-ylmethyl]-1-(2-methoxyethyl)quinolin-2-one);oxalic acid.

Molecular Properties

Compound Namebis(4-(3-chlorophenyl)-6-[(4-chlorophenyl)-imidazol-1-ylmethyl]-1-(2-methoxyethyl)quinolin-2-one);oxalic acid
PubChem CID11982912
Molecular FormulaC62H52Cl4N6O16
Molecular Weight1278.94 g/mol
Exact Mass1276.22
IUPAC Namebis(4-(3-chlorophenyl)-6-[(4-chlorophenyl)-imidazol-1-ylmethyl]-1-(2-methoxyethyl)quinolin-2-one);oxalic acid
SMILESCOCCn1c(=O)cc(-c2cccc(Cl)c2)c2cc(C(c3ccc(Cl)cc3)n3ccnc3)ccc21.COCCn1c(=O)cc(-c2cccc(Cl)c2)c2cc(C(c3ccc(Cl)cc3)n3ccnc3)ccc21.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O
InChIInChI=1S/2C28H23Cl2N3O2.3C2H2O4/c2*1-35-14-13-33-26-10-7-21(28(32-12-11-31-18-32)19-5-8-22(29)9-6-19)16-25(26)24(17-27(33)34)20-3-2-4-23(30)15-20;3*3-1(4)2(5)6/h2*2-12,15-18,28H,13-14H2,1H3;3*(H,3,4)(H,5,6)
InChIKeyKGMVJYMEKFXXNL-UHFFFAOYSA-N
XLogP10.38
TPSA321.90 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001278.94
LogP ≤ 510.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(4-(3-chlorophenyl)-6-[(4-chlorophenyl)-imidazol-1-ylmethyl]-1-(2-methoxyethyl)quinolin-2-one);oxalic acid?
The IUPAC name of bis(4-(3-chlorophenyl)-6-[(4-chlorophenyl)-imidazol-1-ylmethyl]-1-(2-methoxyethyl)quinolin-2-one);oxalic acid (CID 11982912) is bis(4-(3-chlorophenyl)-6-[(4-chlorophenyl)-imidazol-1-ylmethyl]-1-(2-methoxyethyl)quinolin-2-one);oxalic acid.
What is the SMILES notation for bis(4-(3-chlorophenyl)-6-[(4-chlorophenyl)-imidazol-1-ylmethyl]-1-(2-methoxyethyl)quinolin-2-one);oxalic acid?
The canonical SMILES for bis(4-(3-chlorophenyl)-6-[(4-chlorophenyl)-imidazol-1-ylmethyl]-1-(2-methoxyethyl)quinolin-2-one);oxalic acid is COCCn1c(=O)cc(-c2cccc(Cl)c2)c2cc(C(c3ccc(Cl)cc3)n3ccnc3)ccc21.COCCn1c(=O)cc(-c2cccc(Cl)c2)c2cc(C(c3ccc(Cl)cc3)n3ccnc3)ccc21.O=C(O)C(=O)O.O=C(O)C(=O)O.O=C(O)C(=O)O.
What is the InChIKey of bis(4-(3-chlorophenyl)-6-[(4-chlorophenyl)-imidazol-1-ylmethyl]-1-(2-methoxyethyl)quinolin-2-one);oxalic acid?
The InChIKey is KGMVJYMEKFXXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H23Cl2N3O2.3C2H2O4/c2*1-35-14-13-33-26-10-7-21(28(32-12-11-31-18-32)19-5-8-22(29)9-6-19)16-25(26)24(17-27(33)34)20-3-2-4-23(30)15-20;3*3-1(4)2(5)6/h2*2-12,15-18,28H,13-14H2,1H3;3*(H,3,4)(H,5,6).
What are the key properties of bis(4-(3-chlorophenyl)-6-[(4-chlorophenyl)-imidazol-1-ylmethyl]-1-(2-methoxyethyl)quinolin-2-one);oxalic acid?
bis(4-(3-chlorophenyl)-6-[(4-chlorophenyl)-imidazol-1-ylmethyl]-1-(2-methoxyethyl)quinolin-2-one);oxalic acid has a molecular weight of 1278.94 g/mol, XLogP of 10.38, 14 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-(3-chlorophenyl)-6-[(4-chlorophenyl)-imidazol-1-ylmethyl]-1-(2-methoxyethyl)quinolin-2-one);oxalic acid is sourced from PubChem (CID 11982912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).