bis(1-(chloromethyl)-4-(2-methoxyethoxy)benzene);(4S)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylic acid;2-methoxyethanol;[4-(2-methoxyethoxy)phenyl]methanol;bis(2-methoxyethyl 4-methylbenzenesulfonate);4-methylbenzenesulfonyl chloride

C77H102Cl4N2O23S3 — CID 160788783

About bis(1-(chloromethyl)-4-(2-methoxyethoxy)benzene);(4S)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylic acid;2-methoxyethanol;[4-(2-methoxyethoxy)phenyl]methanol;bis(2-methoxyethyl 4-methylbenzenesulfonate);4-methylbenzenesulfonyl chloride

bis(1-(chloromethyl)-4-(2-methoxyethoxy)benzene);(4S)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylic acid;2-methoxyethanol;[4-(2-methoxyethoxy)phenyl]methanol;bis(2-methoxyethyl 4-methylbenzenesulfonate);4-methylbenzenesulfonyl chloride (PubChem CID 160788783) has the molecular formula C77H102Cl4N2O23S3 and a molecular weight of 1661.67 g/mol. Its IUPAC name is bis(1-(chloromethyl)-4-(2-methoxyethoxy)benzene);(4S)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylic acid;2-methoxyethanol;[4-(2-methoxyethoxy)phenyl]methanol;bis(2-methoxyethyl 4-methylbenzenesulfonate);4-methylbenzenesulfonyl chloride.

Molecular Properties

• Compound Name: bis(1-(chloromethyl)-4-(2-methoxyethoxy)benzene);(4S)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylic acid;2-methoxyethanol;[4-(2-methoxyethoxy)phenyl]methanol;bis(2-methoxyethyl 4-methylbenzenesulfonate);4-methylbenzenesulfonyl chloride
• PubChem CID: 160788783
• Molecular Formula: C77H102Cl4N2O23S3
• Molecular Weight: 1661.67 g/mol
• Exact Mass: 1658.48
• IUPAC Name: bis(1-(chloromethyl)-4-(2-methoxyethoxy)benzene);(4S)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylic acid;2-methoxyethanol;[4-(2-methoxyethoxy)phenyl]methanol;bis(2-methoxyethyl 4-methylbenzenesulfonate);4-methylbenzenesulfonyl chloride
• SMILES: CC1=C(C(=O)O)[C@H](c2ccc(Cl)nc2)CC(=O)N1C[C@H]1CCCO1.COCCO.COCCOS(=O)(=O)c1ccc(C)cc1.COCCOS(=O)(=O)c1ccc(C)cc1.COCCOc1ccc(CCl)cc1.COCCOc1ccc(CCl)cc1.COCCOc1ccc(CO)cc1.Cc1ccc(S(=O)(=O)Cl)cc1
• InChI: InChI=1S/C17H19ClN2O4.2C10H13ClO2.2C10H14O4S.C10H14O3.C7H7ClO2S.C3H8O2/c1-10-16(17(22)23)13(11-4-5-14(18)19-8-11)7-15(21)20(10)9-12-3-2-6-24-12;2*1-12-6-7-13-10-4-2-9(8-11)3-5-10;2*1-9-3-5-10(6-4-9)15(11,12)14-8-7-13-2;1-12-6-7-13-10-4-2-9(8-11)3-5-10;1-6-2-4-7(5-3-6)11(8,9)10;1-5-3-2-4/h4-5,8,12-13H,2-3,6-7,9H2,1H3,(H,22,23);2*2-5H,6-8H2,1H3;2*3-6H,7-8H2,1-2H3;2-5,11H,6-8H2,1H3;2-5H,1H3;4H,2-3H2,1H3/t12-,13+;;;;;;;/m1......./s1
• InChIKey: SBOJWVYEVNBNIN-OAHXJQJSSA-N
• XLogP: 12.93
• TPSA: 324.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 32
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1661.67
LogP ≤ 5	12.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(1-(chloromethyl)-4-(2-methoxyethoxy)benzene);(4S)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylic acid;2-methoxyethanol;[4-(2-methoxyethoxy)phenyl]methanol;bis(2-methoxyethyl 4-methylbenzenesulfonate);4-methylbenzenesulfonyl chloride?

The IUPAC name of bis(1-(chloromethyl)-4-(2-methoxyethoxy)benzene);(4S)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylic acid;2-methoxyethanol;[4-(2-methoxyethoxy)phenyl]methanol;bis(2-methoxyethyl 4-methylbenzenesulfonate);4-methylbenzenesulfonyl chloride (CID 160788783) is bis(1-(chloromethyl)-4-(2-methoxyethoxy)benzene);(4S)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylic acid;2-methoxyethanol;[4-(2-methoxyethoxy)phenyl]methanol;bis(2-methoxyethyl 4-methylbenzenesulfonate);4-methylbenzenesulfonyl chloride.

What is the SMILES notation for bis(1-(chloromethyl)-4-(2-methoxyethoxy)benzene);(4S)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylic acid;2-methoxyethanol;[4-(2-methoxyethoxy)phenyl]methanol;bis(2-methoxyethyl 4-methylbenzenesulfonate);4-methylbenzenesulfonyl chloride?

The canonical SMILES for bis(1-(chloromethyl)-4-(2-methoxyethoxy)benzene);(4S)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylic acid;2-methoxyethanol;[4-(2-methoxyethoxy)phenyl]methanol;bis(2-methoxyethyl 4-methylbenzenesulfonate);4-methylbenzenesulfonyl chloride is CC1=C(C(=O)O)[C@H](c2ccc(Cl)nc2)CC(=O)N1C[C@H]1CCCO1.COCCO.COCCOS(=O)(=O)c1ccc(C)cc1.COCCOS(=O)(=O)c1ccc(C)cc1.COCCOc1ccc(CCl)cc1.COCCOc1ccc(CCl)cc1.COCCOc1ccc(CO)cc1.Cc1ccc(S(=O)(=O)Cl)cc1.

What is the InChIKey of bis(1-(chloromethyl)-4-(2-methoxyethoxy)benzene);(4S)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylic acid;2-methoxyethanol;[4-(2-methoxyethoxy)phenyl]methanol;bis(2-methoxyethyl 4-methylbenzenesulfonate);4-methylbenzenesulfonyl chloride?

The InChIKey is SBOJWVYEVNBNIN-OAHXJQJSSA-N. The full InChI is InChI=1S/C17H19ClN2O4.2C10H13ClO2.2C10H14O4S.C10H14O3.C7H7ClO2S.C3H8O2/c1-10-16(17(22)23)13(11-4-5-14(18)19-8-11)7-15(21)20(10)9-12-3-2-6-24-12;2*1-12-6-7-13-10-4-2-9(8-11)3-5-10;2*1-9-3-5-10(6-4-9)15(11,12)14-8-7-13-2;1-12-6-7-13-10-4-2-9(8-11)3-5-10;1-6-2-4-7(5-3-6)11(8,9)10;1-5-3-2-4/h4-5,8,12-13H,2-3,6-7,9H2,1H3,(H,22,23);2*2-5H,6-8H2,1H3;2*3-6H,7-8H2,1-2H3;2-5,11H,6-8H2,1H3;2-5H,1H3;4H,2-3H2,1H3/t12-,13+;;;;;;;/m1......./s1.

What are the key properties of bis(1-(chloromethyl)-4-(2-methoxyethoxy)benzene);(4S)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylic acid;2-methoxyethanol;[4-(2-methoxyethoxy)phenyl]methanol;bis(2-methoxyethyl 4-methylbenzenesulfonate);4-methylbenzenesulfonyl chloride?

bis(1-(chloromethyl)-4-(2-methoxyethoxy)benzene);(4S)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylic acid;2-methoxyethanol;[4-(2-methoxyethoxy)phenyl]methanol;bis(2-methoxyethyl 4-methylbenzenesulfonate);4-methylbenzenesulfonyl chloride has a molecular weight of 1661.67 g/mol, XLogP of 12.93, 32 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1-(chloromethyl)-4-(2-methoxyethoxy)benzene);(4S)-4-(6-chloro-3-pyridinyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylic acid;2-methoxyethanol;[4-(2-methoxyethoxy)phenyl]methanol;bis(2-methoxyethyl 4-methylbenzenesulfonate);4-methylbenzenesulfonyl chloride is sourced from PubChem (CID 160788783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).