chlorobenzene;2,3-dihydro-1H-quinolin-4-one;dimethyl 6,7-bis(hydroxymethyl)-1-[2-(4-oxo-2,3-dihydroquinolin-1-yl)-4-pyridinyl]naphthalene-2,3-dicarboxylate;dimethyl 1-(2-bromo-4-pyridinyl)-6,7-bis(hydroxymethyl)naphthalene-2,3-dicarboxylate

C66H58BrClN4O14 — CID 159958197

IUPACchlorobenzene;2,3-dihydro-1H-quinolin-4-one;dimethyl 6,7-bis(hydroxymethyl)-1-[2-(4-oxo-2,3-dihydroquinolin-1-yl)-4-pyridinyl]naphthalene-2,3-dicarboxylate;dimethyl 1-(2-bromo-4-pyridinyl)-6,7-bis(hydroxymethyl)naphthalene-2,3-dicarboxylate
SMILESCOC(=O)c1cc2cc(CO)c(CO)cc2c(-c2ccnc(Br)c2)c1C(=O)OC.COC(=O)c1cc2cc(CO)c(CO)cc2c(-c2ccnc(N3CCC(=O)c4ccccc43)c2)c1C(=O)OC.Clc1ccccc1.O=C1CCNc2ccccc21
InChIInChI=1S/C30H26N2O7.C21H18BrNO6.C9H9NO.C6H5Cl/c1-38-29(36)23-12-18-11-19(15-33)20(16-34)13-22(18)27(28(23)30(37)39-2)17-7-9-31-26(14-17)32-10-8-25(35)21-5-3-4-6-24(21)32;1-28-20(26)16-6-12-5-13(9-24)14(10-25)7-15(12)18(19(16)21(27)29-2)11-3-4-23-17(22)8-11;11-9-5-6-10-8-4-2-1-3-7(8)9;7-6-4-2-1-3-5-6/h3-7,9,11-14,33-34H,8,10,15-16H2,1-2H3;3-8,24-25H,9-10H2,1-2H3;1-4,10H,5-6H2;1-5H
InChIKeyOCZFGVFQFJJSHX-UHFFFAOYSA-N
MW1246.56 g/mol
LogP11.43
Rot. Bonds11

About chlorobenzene;2,3-dihydro-1H-quinolin-4-one;dimethyl 6,7-bis(hydroxymethyl)-1-[2-(4-oxo-2,3-dihydroquinolin-1-yl)-4-pyridinyl]naphthalene-2,3-dicarboxylate;dimethyl 1-(2-bromo-4-pyridinyl)-6,7-bis(hydroxymethyl)naphthalene-2,3-dicarboxylate

chlorobenzene;2,3-dihydro-1H-quinolin-4-one;dimethyl 6,7-bis(hydroxymethyl)-1-[2-(4-oxo-2,3-dihydroquinolin-1-yl)-4-pyridinyl]naphthalene-2,3-dicarboxylate;dimethyl 1-(2-bromo-4-pyridinyl)-6,7-bis(hydroxymethyl)naphthalene-2,3-dicarboxylate (PubChem CID 159958197) has the molecular formula C66H58BrClN4O14 and a molecular weight of 1246.56 g/mol. Its IUPAC name is chlorobenzene;2,3-dihydro-1H-quinolin-4-one;dimethyl 6,7-bis(hydroxymethyl)-1-[2-(4-oxo-2,3-dihydroquinolin-1-yl)-4-pyridinyl]naphthalene-2,3-dicarboxylate;dimethyl 1-(2-bromo-4-pyridinyl)-6,7-bis(hydroxymethyl)naphthalene-2,3-dicarboxylate.

Molecular Properties

Compound Namechlorobenzene;2,3-dihydro-1H-quinolin-4-one;dimethyl 6,7-bis(hydroxymethyl)-1-[2-(4-oxo-2,3-dihydroquinolin-1-yl)-4-pyridinyl]naphthalene-2,3-dicarboxylate;dimethyl 1-(2-bromo-4-pyridinyl)-6,7-bis(hydroxymethyl)naphthalene-2,3-dicarboxylate
PubChem CID159958197
Molecular FormulaC66H58BrClN4O14
Molecular Weight1246.56 g/mol
Exact Mass1244.28
IUPAC Namechlorobenzene;2,3-dihydro-1H-quinolin-4-one;dimethyl 6,7-bis(hydroxymethyl)-1-[2-(4-oxo-2,3-dihydroquinolin-1-yl)-4-pyridinyl]naphthalene-2,3-dicarboxylate;dimethyl 1-(2-bromo-4-pyridinyl)-6,7-bis(hydroxymethyl)naphthalene-2,3-dicarboxylate
SMILESCOC(=O)c1cc2cc(CO)c(CO)cc2c(-c2ccnc(Br)c2)c1C(=O)OC.COC(=O)c1cc2cc(CO)c(CO)cc2c(-c2ccnc(N3CCC(=O)c4ccccc43)c2)c1C(=O)OC.Clc1ccccc1.O=C1CCNc2ccccc21
InChIInChI=1S/C30H26N2O7.C21H18BrNO6.C9H9NO.C6H5Cl/c1-38-29(36)23-12-18-11-19(15-33)20(16-34)13-22(18)27(28(23)30(37)39-2)17-7-9-31-26(14-17)32-10-8-25(35)21-5-3-4-6-24(21)32;1-28-20(26)16-6-12-5-13(9-24)14(10-25)7-15(12)18(19(16)21(27)29-2)11-3-4-23-17(22)8-11;11-9-5-6-10-8-4-2-1-3-7(8)9;7-6-4-2-1-3-5-6/h3-7,9,11-14,33-34H,8,10,15-16H2,1-2H3;3-8,24-25H,9-10H2,1-2H3;1-4,10H,5-6H2;1-5H
InChIKeyOCZFGVFQFJJSHX-UHFFFAOYSA-N
XLogP11.43
TPSA261.31 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001246.56
LogP ≤ 511.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze chlorobenzene;2,3-dihydro-1H-quinolin-4-one;dimethyl 6,7-bis(hydroxymethyl)-1-[2-(4-oxo-2,3-dihydroquinolin-1-yl)-4-pyridinyl]naphthalene-2,3-dicarboxylate;dimethyl 1-(2-bromo-4-pyridinyl)-6,7-bis(hydroxymethyl)naphthalene-2,3-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of chlorobenzene;2,3-dihydro-1H-quinolin-4-one;dimethyl 6,7-bis(hydroxymethyl)-1-[2-(4-oxo-2,3-dihydroquinolin-1-yl)-4-pyridinyl]naphthalene-2,3-dicarboxylate;dimethyl 1-(2-bromo-4-pyridinyl)-6,7-bis(hydroxymethyl)naphthalene-2,3-dicarboxylate?
The IUPAC name of chlorobenzene;2,3-dihydro-1H-quinolin-4-one;dimethyl 6,7-bis(hydroxymethyl)-1-[2-(4-oxo-2,3-dihydroquinolin-1-yl)-4-pyridinyl]naphthalene-2,3-dicarboxylate;dimethyl 1-(2-bromo-4-pyridinyl)-6,7-bis(hydroxymethyl)naphthalene-2,3-dicarboxylate (CID 159958197) is chlorobenzene;2,3-dihydro-1H-quinolin-4-one;dimethyl 6,7-bis(hydroxymethyl)-1-[2-(4-oxo-2,3-dihydroquinolin-1-yl)-4-pyridinyl]naphthalene-2,3-dicarboxylate;dimethyl 1-(2-bromo-4-pyridinyl)-6,7-bis(hydroxymethyl)naphthalene-2,3-dicarboxylate.
What is the SMILES notation for chlorobenzene;2,3-dihydro-1H-quinolin-4-one;dimethyl 6,7-bis(hydroxymethyl)-1-[2-(4-oxo-2,3-dihydroquinolin-1-yl)-4-pyridinyl]naphthalene-2,3-dicarboxylate;dimethyl 1-(2-bromo-4-pyridinyl)-6,7-bis(hydroxymethyl)naphthalene-2,3-dicarboxylate?
The canonical SMILES for chlorobenzene;2,3-dihydro-1H-quinolin-4-one;dimethyl 6,7-bis(hydroxymethyl)-1-[2-(4-oxo-2,3-dihydroquinolin-1-yl)-4-pyridinyl]naphthalene-2,3-dicarboxylate;dimethyl 1-(2-bromo-4-pyridinyl)-6,7-bis(hydroxymethyl)naphthalene-2,3-dicarboxylate is COC(=O)c1cc2cc(CO)c(CO)cc2c(-c2ccnc(Br)c2)c1C(=O)OC.COC(=O)c1cc2cc(CO)c(CO)cc2c(-c2ccnc(N3CCC(=O)c4ccccc43)c2)c1C(=O)OC.Clc1ccccc1.O=C1CCNc2ccccc21.
What is the InChIKey of chlorobenzene;2,3-dihydro-1H-quinolin-4-one;dimethyl 6,7-bis(hydroxymethyl)-1-[2-(4-oxo-2,3-dihydroquinolin-1-yl)-4-pyridinyl]naphthalene-2,3-dicarboxylate;dimethyl 1-(2-bromo-4-pyridinyl)-6,7-bis(hydroxymethyl)naphthalene-2,3-dicarboxylate?
The InChIKey is OCZFGVFQFJJSHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N2O7.C21H18BrNO6.C9H9NO.C6H5Cl/c1-38-29(36)23-12-18-11-19(15-33)20(16-34)13-22(18)27(28(23)30(37)39-2)17-7-9-31-26(14-17)32-10-8-25(35)21-5-3-4-6-24(21)32;1-28-20(26)16-6-12-5-13(9-24)14(10-25)7-15(12)18(19(16)21(27)29-2)11-3-4-23-17(22)8-11;11-9-5-6-10-8-4-2-1-3-7(8)9;7-6-4-2-1-3-5-6/h3-7,9,11-14,33-34H,8,10,15-16H2,1-2H3;3-8,24-25H,9-10H2,1-2H3;1-4,10H,5-6H2;1-5H.
What are the key properties of chlorobenzene;2,3-dihydro-1H-quinolin-4-one;dimethyl 6,7-bis(hydroxymethyl)-1-[2-(4-oxo-2,3-dihydroquinolin-1-yl)-4-pyridinyl]naphthalene-2,3-dicarboxylate;dimethyl 1-(2-bromo-4-pyridinyl)-6,7-bis(hydroxymethyl)naphthalene-2,3-dicarboxylate?
chlorobenzene;2,3-dihydro-1H-quinolin-4-one;dimethyl 6,7-bis(hydroxymethyl)-1-[2-(4-oxo-2,3-dihydroquinolin-1-yl)-4-pyridinyl]naphthalene-2,3-dicarboxylate;dimethyl 1-(2-bromo-4-pyridinyl)-6,7-bis(hydroxymethyl)naphthalene-2,3-dicarboxylate has a molecular weight of 1246.56 g/mol, XLogP of 11.43, 11 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for chlorobenzene;2,3-dihydro-1H-quinolin-4-one;dimethyl 6,7-bis(hydroxymethyl)-1-[2-(4-oxo-2,3-dihydroquinolin-1-yl)-4-pyridinyl]naphthalene-2,3-dicarboxylate;dimethyl 1-(2-bromo-4-pyridinyl)-6,7-bis(hydroxymethyl)naphthalene-2,3-dicarboxylate is sourced from PubChem (CID 159958197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).