sodium;benzyl 3-(2-phenylmethoxycarbonylhex-5-enyl)benzoate;4-bromobut-1-ene;2-but-3-enyl-2-[(3-carboxyphenyl)methyl]propanedioic acid;3-(2-carboxyhex-5-enyl)benzoic acid;dichloromethane;dimethyl 2-but-3-enyl-2-[(3-methoxycarbonylphenyl)methyl]propanedioate;dimethyl 2-[(3-methoxycarbonylphenyl)methyl]propanedioate;methanol;methyl 3-(bromomethyl)benzoate;hydroxide;hydrate

C104H123Br2Cl2NaO31 — CID 159569698

IUPACsodium;benzyl 3-(2-phenylmethoxycarbonylhex-5-enyl)benzoate;4-bromobut-1-ene;2-but-3-enyl-2-[(3-carboxyphenyl)methyl]propanedioic acid;3-(2-carboxyhex-5-enyl)benzoic acid;dichloromethane;dimethyl 2-but-3-enyl-2-[(3-methoxycarbonylphenyl)methyl]propanedioate;dimethyl 2-[(3-methoxycarbonylphenyl)methyl]propanedioate;methanol;methyl 3-(bromomethyl)benzoate;hydroxide;hydrate
SMILESC=CCCBr.C=CCCC(Cc1cccc(C(=O)O)c1)(C(=O)O)C(=O)O.C=CCCC(Cc1cccc(C(=O)O)c1)C(=O)O.C=CCCC(Cc1cccc(C(=O)OC)c1)(C(=O)OC)C(=O)OC.C=CCCC(Cc1cccc(C(=O)OCc2ccccc2)c1)C(=O)OCc1ccccc1.CO.COC(=O)c1cccc(CBr)c1.COC(=O)c1cccc(CC(C(=O)OC)C(=O)OC)c1.ClCCl.O.[Na+].[OH-]
InChIInChI=1S/C28H28O4.C18H22O6.C15H16O6.C14H16O6.C14H16O4.C9H9BrO2.C4H7Br.CH2Cl2.CH4O.Na.2H2O/c1-2-3-16-25(27(29)31-20-22-11-6-4-7-12-22)18-24-15-10-17-26(19-24)28(30)32-21-23-13-8-5-9-14-23;1-5-6-10-18(16(20)23-3,17(21)24-4)12-13-8-7-9-14(11-13)15(19)22-2;1-2-3-7-15(13(18)19,14(20)21)9-10-5-4-6-11(8-10)12(16)17;1-18-12(15)10-6-4-5-9(7-10)8-11(13(16)19-2)14(17)20-3;1-2-3-6-11(13(15)16)8-10-5-4-7-12(9-10)14(17)18;1-12-9(11)8-4-2-3-7(5-8)6-10;1-2-3-4-5;2-1-3;1-2;;;/h2,4-15,17,19,25H,1,3,16,18,20-21H2;5,7-9,11H,1,6,10,12H2,2-4H3;2,4-6,8H,1,3,7,9H2,(H,16,17)(H,18,19)(H,20,21);4-7,11H,8H2,1-3H3;2,4-5,7,9,11H,1,3,6,8H2,(H,15,16)(H,17,18);2-5H,6H2,1H3;2H,1,3-4H2;1H2;2H,1H3;;2*1H2/q;;;;;;;;;+1;;/p-1
InChIKeyTUQOJWCWTXGZGQ-UHFFFAOYSA-M
MW2122.80 g/mol
LogP15.21
Rot. Bonds43

About sodium;benzyl 3-(2-phenylmethoxycarbonylhex-5-enyl)benzoate;4-bromobut-1-ene;2-but-3-enyl-2-[(3-carboxyphenyl)methyl]propanedioic acid;3-(2-carboxyhex-5-enyl)benzoic acid;dichloromethane;dimethyl 2-but-3-enyl-2-[(3-methoxycarbonylphenyl)methyl]propanedioate;dimethyl 2-[(3-methoxycarbonylphenyl)methyl]propanedioate;methanol;methyl 3-(bromomethyl)benzoate;hydroxide;hydrate

sodium;benzyl 3-(2-phenylmethoxycarbonylhex-5-enyl)benzoate;4-bromobut-1-ene;2-but-3-enyl-2-[(3-carboxyphenyl)methyl]propanedioic acid;3-(2-carboxyhex-5-enyl)benzoic acid;dichloromethane;dimethyl 2-but-3-enyl-2-[(3-methoxycarbonylphenyl)methyl]propanedioate;dimethyl 2-[(3-methoxycarbonylphenyl)methyl]propanedioate;methanol;methyl 3-(bromomethyl)benzoate;hydroxide;hydrate (PubChem CID 159569698) has the molecular formula C104H123Br2Cl2NaO31 and a molecular weight of 2122.80 g/mol. Its IUPAC name is sodium;benzyl 3-(2-phenylmethoxycarbonylhex-5-enyl)benzoate;4-bromobut-1-ene;2-but-3-enyl-2-[(3-carboxyphenyl)methyl]propanedioic acid;3-(2-carboxyhex-5-enyl)benzoic acid;dichloromethane;dimethyl 2-but-3-enyl-2-[(3-methoxycarbonylphenyl)methyl]propanedioate;dimethyl 2-[(3-methoxycarbonylphenyl)methyl]propanedioate;methanol;methyl 3-(bromomethyl)benzoate;hydroxide;hydrate.

Molecular Properties

Compound Namesodium;benzyl 3-(2-phenylmethoxycarbonylhex-5-enyl)benzoate;4-bromobut-1-ene;2-but-3-enyl-2-[(3-carboxyphenyl)methyl]propanedioic acid;3-(2-carboxyhex-5-enyl)benzoic acid;dichloromethane;dimethyl 2-but-3-enyl-2-[(3-methoxycarbonylphenyl)methyl]propanedioate;dimethyl 2-[(3-methoxycarbonylphenyl)methyl]propanedioate;methanol;methyl 3-(bromomethyl)benzoate;hydroxide;hydrate
PubChem CID159569698
Molecular FormulaC104H123Br2Cl2NaO31
Molecular Weight2122.80 g/mol
Exact Mass2118.57
IUPAC Namesodium;benzyl 3-(2-phenylmethoxycarbonylhex-5-enyl)benzoate;4-bromobut-1-ene;2-but-3-enyl-2-[(3-carboxyphenyl)methyl]propanedioic acid;3-(2-carboxyhex-5-enyl)benzoic acid;dichloromethane;dimethyl 2-but-3-enyl-2-[(3-methoxycarbonylphenyl)methyl]propanedioate;dimethyl 2-[(3-methoxycarbonylphenyl)methyl]propanedioate;methanol;methyl 3-(bromomethyl)benzoate;hydroxide;hydrate
SMILESC=CCCBr.C=CCCC(Cc1cccc(C(=O)O)c1)(C(=O)O)C(=O)O.C=CCCC(Cc1cccc(C(=O)O)c1)C(=O)O.C=CCCC(Cc1cccc(C(=O)OC)c1)(C(=O)OC)C(=O)OC.C=CCCC(Cc1cccc(C(=O)OCc2ccccc2)c1)C(=O)OCc1ccccc1.CO.COC(=O)c1cccc(CBr)c1.COC(=O)c1cccc(CC(C(=O)OC)C(=O)OC)c1.ClCCl.O.[Na+].[OH-]
InChIInChI=1S/C28H28O4.C18H22O6.C15H16O6.C14H16O6.C14H16O4.C9H9BrO2.C4H7Br.CH2Cl2.CH4O.Na.2H2O/c1-2-3-16-25(27(29)31-20-22-11-6-4-7-12-22)18-24-15-10-17-26(19-24)28(30)32-21-23-13-8-5-9-14-23;1-5-6-10-18(16(20)23-3,17(21)24-4)12-13-8-7-9-14(11-13)15(19)22-2;1-2-3-7-15(13(18)19,14(20)21)9-10-5-4-6-11(8-10)12(16)17;1-18-12(15)10-6-4-5-9(7-10)8-11(13(16)19-2)14(17)20-3;1-2-3-6-11(13(15)16)8-10-5-4-7-12(9-10)14(17)18;1-12-9(11)8-4-2-3-7(5-8)6-10;1-2-3-4-5;2-1-3;1-2;;;/h2,4-15,17,19,25H,1,3,16,18,20-21H2;5,7-9,11H,1,6,10,12H2,2-4H3;2,4-6,8H,1,3,7,9H2,(H,16,17)(H,18,19)(H,20,21);4-7,11H,8H2,1-3H3;2,4-5,7,9,11H,1,3,6,8H2,(H,15,16)(H,17,18);2-5H,6H2,1H3;2H,1,3-4H2;1H2;2H,1H3;;2*1H2/q;;;;;;;;;+1;;/p-1
InChIKeyTUQOJWCWTXGZGQ-UHFFFAOYSA-M
XLogP15.21
TPSA504.93 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds43
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002122.80
LogP ≤ 515.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze sodium;benzyl 3-(2-phenylmethoxycarbonylhex-5-enyl)benzoate;4-bromobut-1-ene;2-but-3-enyl-2-[(3-carboxyphenyl)methyl]propanedioic acid;3-(2-carboxyhex-5-enyl)benzoic acid;dichloromethane;dimethyl 2-but-3-enyl-2-[(3-methoxycarbonylphenyl)methyl]propanedioate;dimethyl 2-[(3-methoxycarbonylphenyl)methyl]propanedioate;methanol;methyl 3-(bromomethyl)benzoate;hydroxide;hydrate with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;benzyl 3-(2-phenylmethoxycarbonylhex-5-enyl)benzoate;4-bromobut-1-ene;2-but-3-enyl-2-[(3-carboxyphenyl)methyl]propanedioic acid;3-(2-carboxyhex-5-enyl)benzoic acid;dichloromethane;dimethyl 2-but-3-enyl-2-[(3-methoxycarbonylphenyl)methyl]propanedioate;dimethyl 2-[(3-methoxycarbonylphenyl)methyl]propanedioate;methanol;methyl 3-(bromomethyl)benzoate;hydroxide;hydrate?
The IUPAC name of sodium;benzyl 3-(2-phenylmethoxycarbonylhex-5-enyl)benzoate;4-bromobut-1-ene;2-but-3-enyl-2-[(3-carboxyphenyl)methyl]propanedioic acid;3-(2-carboxyhex-5-enyl)benzoic acid;dichloromethane;dimethyl 2-but-3-enyl-2-[(3-methoxycarbonylphenyl)methyl]propanedioate;dimethyl 2-[(3-methoxycarbonylphenyl)methyl]propanedioate;methanol;methyl 3-(bromomethyl)benzoate;hydroxide;hydrate (CID 159569698) is sodium;benzyl 3-(2-phenylmethoxycarbonylhex-5-enyl)benzoate;4-bromobut-1-ene;2-but-3-enyl-2-[(3-carboxyphenyl)methyl]propanedioic acid;3-(2-carboxyhex-5-enyl)benzoic acid;dichloromethane;dimethyl 2-but-3-enyl-2-[(3-methoxycarbonylphenyl)methyl]propanedioate;dimethyl 2-[(3-methoxycarbonylphenyl)methyl]propanedioate;methanol;methyl 3-(bromomethyl)benzoate;hydroxide;hydrate.
What is the SMILES notation for sodium;benzyl 3-(2-phenylmethoxycarbonylhex-5-enyl)benzoate;4-bromobut-1-ene;2-but-3-enyl-2-[(3-carboxyphenyl)methyl]propanedioic acid;3-(2-carboxyhex-5-enyl)benzoic acid;dichloromethane;dimethyl 2-but-3-enyl-2-[(3-methoxycarbonylphenyl)methyl]propanedioate;dimethyl 2-[(3-methoxycarbonylphenyl)methyl]propanedioate;methanol;methyl 3-(bromomethyl)benzoate;hydroxide;hydrate?
The canonical SMILES for sodium;benzyl 3-(2-phenylmethoxycarbonylhex-5-enyl)benzoate;4-bromobut-1-ene;2-but-3-enyl-2-[(3-carboxyphenyl)methyl]propanedioic acid;3-(2-carboxyhex-5-enyl)benzoic acid;dichloromethane;dimethyl 2-but-3-enyl-2-[(3-methoxycarbonylphenyl)methyl]propanedioate;dimethyl 2-[(3-methoxycarbonylphenyl)methyl]propanedioate;methanol;methyl 3-(bromomethyl)benzoate;hydroxide;hydrate is C=CCCBr.C=CCCC(Cc1cccc(C(=O)O)c1)(C(=O)O)C(=O)O.C=CCCC(Cc1cccc(C(=O)O)c1)C(=O)O.C=CCCC(Cc1cccc(C(=O)OC)c1)(C(=O)OC)C(=O)OC.C=CCCC(Cc1cccc(C(=O)OCc2ccccc2)c1)C(=O)OCc1ccccc1.CO.COC(=O)c1cccc(CBr)c1.COC(=O)c1cccc(CC(C(=O)OC)C(=O)OC)c1.ClCCl.O.[Na+].[OH-].
What is the InChIKey of sodium;benzyl 3-(2-phenylmethoxycarbonylhex-5-enyl)benzoate;4-bromobut-1-ene;2-but-3-enyl-2-[(3-carboxyphenyl)methyl]propanedioic acid;3-(2-carboxyhex-5-enyl)benzoic acid;dichloromethane;dimethyl 2-but-3-enyl-2-[(3-methoxycarbonylphenyl)methyl]propanedioate;dimethyl 2-[(3-methoxycarbonylphenyl)methyl]propanedioate;methanol;methyl 3-(bromomethyl)benzoate;hydroxide;hydrate?
The InChIKey is TUQOJWCWTXGZGQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H28O4.C18H22O6.C15H16O6.C14H16O6.C14H16O4.C9H9BrO2.C4H7Br.CH2Cl2.CH4O.Na.2H2O/c1-2-3-16-25(27(29)31-20-22-11-6-4-7-12-22)18-24-15-10-17-26(19-24)28(30)32-21-23-13-8-5-9-14-23;1-5-6-10-18(16(20)23-3,17(21)24-4)12-13-8-7-9-14(11-13)15(19)22-2;1-2-3-7-15(13(18)19,14(20)21)9-10-5-4-6-11(8-10)12(16)17;1-18-12(15)10-6-4-5-9(7-10)8-11(13(16)19-2)14(17)20-3;1-2-3-6-11(13(15)16)8-10-5-4-7-12(9-10)14(17)18;1-12-9(11)8-4-2-3-7(5-8)6-10;1-2-3-4-5;2-1-3;1-2;;;/h2,4-15,17,19,25H,1,3,16,18,20-21H2;5,7-9,11H,1,6,10,12H2,2-4H3;2,4-6,8H,1,3,7,9H2,(H,16,17)(H,18,19)(H,20,21);4-7,11H,8H2,1-3H3;2,4-5,7,9,11H,1,3,6,8H2,(H,15,16)(H,17,18);2-5H,6H2,1H3;2H,1,3-4H2;1H2;2H,1H3;;2*1H2/q;;;;;;;;;+1;;/p-1.
What are the key properties of sodium;benzyl 3-(2-phenylmethoxycarbonylhex-5-enyl)benzoate;4-bromobut-1-ene;2-but-3-enyl-2-[(3-carboxyphenyl)methyl]propanedioic acid;3-(2-carboxyhex-5-enyl)benzoic acid;dichloromethane;dimethyl 2-but-3-enyl-2-[(3-methoxycarbonylphenyl)methyl]propanedioate;dimethyl 2-[(3-methoxycarbonylphenyl)methyl]propanedioate;methanol;methyl 3-(bromomethyl)benzoate;hydroxide;hydrate?
sodium;benzyl 3-(2-phenylmethoxycarbonylhex-5-enyl)benzoate;4-bromobut-1-ene;2-but-3-enyl-2-[(3-carboxyphenyl)methyl]propanedioic acid;3-(2-carboxyhex-5-enyl)benzoic acid;dichloromethane;dimethyl 2-but-3-enyl-2-[(3-methoxycarbonylphenyl)methyl]propanedioate;dimethyl 2-[(3-methoxycarbonylphenyl)methyl]propanedioate;methanol;methyl 3-(bromomethyl)benzoate;hydroxide;hydrate has a molecular weight of 2122.80 g/mol, XLogP of 15.21, 43 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;benzyl 3-(2-phenylmethoxycarbonylhex-5-enyl)benzoate;4-bromobut-1-ene;2-but-3-enyl-2-[(3-carboxyphenyl)methyl]propanedioic acid;3-(2-carboxyhex-5-enyl)benzoic acid;dichloromethane;dimethyl 2-but-3-enyl-2-[(3-methoxycarbonylphenyl)methyl]propanedioate;dimethyl 2-[(3-methoxycarbonylphenyl)methyl]propanedioate;methanol;methyl 3-(bromomethyl)benzoate;hydroxide;hydrate is sourced from PubChem (CID 159569698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).