2,5-bis[2-[2-(4-carboxyphenoxy)ethoxy]ethoxy]benzoic acid;2-(2-chloroethoxy)ethanol;ethyl 2,5-bis[2-[2-(4-ethoxycarbonylphenoxy)ethoxy]ethoxy]benzoate;ethyl 2,5-dihydroxybenzoate;ethyl 4-hydroxybenzoate;ethyl 4-[2-(2-hydroxyethoxy)ethoxy]benzoate;ethyl 4-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]benzoate

C119H143ClO45S — CID 159450345

IUPAC2,5-bis[2-[2-(4-carboxyphenoxy)ethoxy]ethoxy]benzoic acid;2-(2-chloroethoxy)ethanol;ethyl 2,5-bis[2-[2-(4-ethoxycarbonylphenoxy)ethoxy]ethoxy]benzoate;ethyl 2,5-dihydroxybenzoate;ethyl 4-hydroxybenzoate;ethyl 4-[2-(2-hydroxyethoxy)ethoxy]benzoate;ethyl 4-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]benzoate
SMILESCCOC(=O)c1cc(O)ccc1O.CCOC(=O)c1ccc(O)cc1.CCOC(=O)c1ccc(OCCOCCO)cc1.CCOC(=O)c1ccc(OCCOCCOS(=O)(=O)c2ccc(C)cc2)cc1.CCOC(=O)c1ccc(OCCOCCOc2ccc(OCCOCCOc3ccc(C(=O)OCC)cc3)c(C(=O)OCC)c2)cc1.O=C(O)c1ccc(OCCOCCOc2ccc(OCCOCCOc3ccc(C(=O)O)cc3)c(C(=O)O)c2)cc1.OCCOCCCl
InChIInChI=1S/C35H42O12.C29H30O12.C20H24O7S.C13H18O5.C9H10O4.C9H10O3.C4H9ClO2/c1-4-41-33(36)26-7-11-28(12-8-26)44-21-17-39-19-23-46-30-15-16-32(31(25-30)35(38)43-6-3)47-24-20-40-18-22-45-29-13-9-27(10-14-29)34(37)42-5-2;30-27(31)20-1-5-22(6-2-20)38-15-11-36-13-17-40-24-9-10-26(25(19-24)29(34)35)41-18-14-37-12-16-39-23-7-3-21(4-8-23)28(32)33;1-3-25-20(21)17-6-8-18(9-7-17)26-14-12-24-13-15-27-28(22,23)19-10-4-16(2)5-11-19;1-2-17-13(15)11-3-5-12(6-4-11)18-10-9-16-8-7-14;1-2-13-9(12)7-5-6(10)3-4-8(7)11;1-2-12-9(11)7-3-5-8(10)6-4-7;5-1-3-7-4-2-6/h7-16,25H,4-6,17-24H2,1-3H3;1-10,19H,11-18H2,(H,30,31)(H,32,33)(H,34,35);4-11H,3,12-15H2,1-2H3;3-6,14H,2,7-10H2,1H3;3-5,10-11H,2H2,1H3;3-6,10H,2H2,1H3;6H,1-4H2
InChIKeyLTHHIGZOYHBGPK-UHFFFAOYSA-N
MW2360.93 g/mol
LogP16.20
Rot. Bonds68

About 2,5-bis[2-[2-(4-carboxyphenoxy)ethoxy]ethoxy]benzoic acid;2-(2-chloroethoxy)ethanol;ethyl 2,5-bis[2-[2-(4-ethoxycarbonylphenoxy)ethoxy]ethoxy]benzoate;ethyl 2,5-dihydroxybenzoate;ethyl 4-hydroxybenzoate;ethyl 4-[2-(2-hydroxyethoxy)ethoxy]benzoate;ethyl 4-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]benzoate

2,5-bis[2-[2-(4-carboxyphenoxy)ethoxy]ethoxy]benzoic acid;2-(2-chloroethoxy)ethanol;ethyl 2,5-bis[2-[2-(4-ethoxycarbonylphenoxy)ethoxy]ethoxy]benzoate;ethyl 2,5-dihydroxybenzoate;ethyl 4-hydroxybenzoate;ethyl 4-[2-(2-hydroxyethoxy)ethoxy]benzoate;ethyl 4-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]benzoate (PubChem CID 159450345) has the molecular formula C119H143ClO45S and a molecular weight of 2360.93 g/mol. Its IUPAC name is 2,5-bis[2-[2-(4-carboxyphenoxy)ethoxy]ethoxy]benzoic acid;2-(2-chloroethoxy)ethanol;ethyl 2,5-bis[2-[2-(4-ethoxycarbonylphenoxy)ethoxy]ethoxy]benzoate;ethyl 2,5-dihydroxybenzoate;ethyl 4-hydroxybenzoate;ethyl 4-[2-(2-hydroxyethoxy)ethoxy]benzoate;ethyl 4-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]benzoate.

Molecular Properties

Compound Name2,5-bis[2-[2-(4-carboxyphenoxy)ethoxy]ethoxy]benzoic acid;2-(2-chloroethoxy)ethanol;ethyl 2,5-bis[2-[2-(4-ethoxycarbonylphenoxy)ethoxy]ethoxy]benzoate;ethyl 2,5-dihydroxybenzoate;ethyl 4-hydroxybenzoate;ethyl 4-[2-(2-hydroxyethoxy)ethoxy]benzoate;ethyl 4-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]benzoate
PubChem CID159450345
Molecular FormulaC119H143ClO45S
Molecular Weight2360.93 g/mol
Exact Mass2358.83
IUPAC Name2,5-bis[2-[2-(4-carboxyphenoxy)ethoxy]ethoxy]benzoic acid;2-(2-chloroethoxy)ethanol;ethyl 2,5-bis[2-[2-(4-ethoxycarbonylphenoxy)ethoxy]ethoxy]benzoate;ethyl 2,5-dihydroxybenzoate;ethyl 4-hydroxybenzoate;ethyl 4-[2-(2-hydroxyethoxy)ethoxy]benzoate;ethyl 4-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]benzoate
SMILESCCOC(=O)c1cc(O)ccc1O.CCOC(=O)c1ccc(O)cc1.CCOC(=O)c1ccc(OCCOCCO)cc1.CCOC(=O)c1ccc(OCCOCCOS(=O)(=O)c2ccc(C)cc2)cc1.CCOC(=O)c1ccc(OCCOCCOc2ccc(OCCOCCOc3ccc(C(=O)OCC)cc3)c(C(=O)OCC)c2)cc1.O=C(O)c1ccc(OCCOCCOc2ccc(OCCOCCOc3ccc(C(=O)O)cc3)c(C(=O)O)c2)cc1.OCCOCCCl
InChIInChI=1S/C35H42O12.C29H30O12.C20H24O7S.C13H18O5.C9H10O4.C9H10O3.C4H9ClO2/c1-4-41-33(36)26-7-11-28(12-8-26)44-21-17-39-19-23-46-30-15-16-32(31(25-30)35(38)43-6-3)47-24-20-40-18-22-45-29-13-9-27(10-14-29)34(37)42-5-2;30-27(31)20-1-5-22(6-2-20)38-15-11-36-13-17-40-24-9-10-26(25(19-24)29(34)35)41-18-14-37-12-16-39-23-7-3-21(4-8-23)28(32)33;1-3-25-20(21)17-6-8-18(9-7-17)26-14-12-24-13-15-27-28(22,23)19-10-4-16(2)5-11-19;1-2-17-13(15)11-3-5-12(6-4-11)18-10-9-16-8-7-14;1-2-13-9(12)7-5-6(10)3-4-8(7)11;1-2-12-9(11)7-3-5-8(10)6-4-7;5-1-3-7-4-2-6/h7-16,25H,4-6,17-24H2,1-3H3;1-10,19H,11-18H2,(H,30,31)(H,32,33)(H,34,35);4-11H,3,12-15H2,1-2H3;3-6,14H,2,7-10H2,1H3;3-5,10-11H,2H2,1H3;3-6,10H,2H2,1H3;6H,1-4H2
InChIKeyLTHHIGZOYHBGPK-UHFFFAOYSA-N
XLogP16.20
TPSA597.43 Ų
H-Bond Donors8
H-Bond Acceptors42
Rotatable Bonds68
Heavy Atoms166
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002360.93
LogP ≤ 516.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[2-[2-(4-carboxyphenoxy)ethoxy]ethoxy]benzoic acid;2-(2-chloroethoxy)ethanol;ethyl 2,5-bis[2-[2-(4-ethoxycarbonylphenoxy)ethoxy]ethoxy]benzoate;ethyl 2,5-dihydroxybenzoate;ethyl 4-hydroxybenzoate;ethyl 4-[2-(2-hydroxyethoxy)ethoxy]benzoate;ethyl 4-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]benzoate?
The IUPAC name of 2,5-bis[2-[2-(4-carboxyphenoxy)ethoxy]ethoxy]benzoic acid;2-(2-chloroethoxy)ethanol;ethyl 2,5-bis[2-[2-(4-ethoxycarbonylphenoxy)ethoxy]ethoxy]benzoate;ethyl 2,5-dihydroxybenzoate;ethyl 4-hydroxybenzoate;ethyl 4-[2-(2-hydroxyethoxy)ethoxy]benzoate;ethyl 4-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]benzoate (CID 159450345) is 2,5-bis[2-[2-(4-carboxyphenoxy)ethoxy]ethoxy]benzoic acid;2-(2-chloroethoxy)ethanol;ethyl 2,5-bis[2-[2-(4-ethoxycarbonylphenoxy)ethoxy]ethoxy]benzoate;ethyl 2,5-dihydroxybenzoate;ethyl 4-hydroxybenzoate;ethyl 4-[2-(2-hydroxyethoxy)ethoxy]benzoate;ethyl 4-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]benzoate.
What is the SMILES notation for 2,5-bis[2-[2-(4-carboxyphenoxy)ethoxy]ethoxy]benzoic acid;2-(2-chloroethoxy)ethanol;ethyl 2,5-bis[2-[2-(4-ethoxycarbonylphenoxy)ethoxy]ethoxy]benzoate;ethyl 2,5-dihydroxybenzoate;ethyl 4-hydroxybenzoate;ethyl 4-[2-(2-hydroxyethoxy)ethoxy]benzoate;ethyl 4-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]benzoate?
The canonical SMILES for 2,5-bis[2-[2-(4-carboxyphenoxy)ethoxy]ethoxy]benzoic acid;2-(2-chloroethoxy)ethanol;ethyl 2,5-bis[2-[2-(4-ethoxycarbonylphenoxy)ethoxy]ethoxy]benzoate;ethyl 2,5-dihydroxybenzoate;ethyl 4-hydroxybenzoate;ethyl 4-[2-(2-hydroxyethoxy)ethoxy]benzoate;ethyl 4-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]benzoate is CCOC(=O)c1cc(O)ccc1O.CCOC(=O)c1ccc(O)cc1.CCOC(=O)c1ccc(OCCOCCO)cc1.CCOC(=O)c1ccc(OCCOCCOS(=O)(=O)c2ccc(C)cc2)cc1.CCOC(=O)c1ccc(OCCOCCOc2ccc(OCCOCCOc3ccc(C(=O)OCC)cc3)c(C(=O)OCC)c2)cc1.O=C(O)c1ccc(OCCOCCOc2ccc(OCCOCCOc3ccc(C(=O)O)cc3)c(C(=O)O)c2)cc1.OCCOCCCl.
What is the InChIKey of 2,5-bis[2-[2-(4-carboxyphenoxy)ethoxy]ethoxy]benzoic acid;2-(2-chloroethoxy)ethanol;ethyl 2,5-bis[2-[2-(4-ethoxycarbonylphenoxy)ethoxy]ethoxy]benzoate;ethyl 2,5-dihydroxybenzoate;ethyl 4-hydroxybenzoate;ethyl 4-[2-(2-hydroxyethoxy)ethoxy]benzoate;ethyl 4-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]benzoate?
The InChIKey is LTHHIGZOYHBGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42O12.C29H30O12.C20H24O7S.C13H18O5.C9H10O4.C9H10O3.C4H9ClO2/c1-4-41-33(36)26-7-11-28(12-8-26)44-21-17-39-19-23-46-30-15-16-32(31(25-30)35(38)43-6-3)47-24-20-40-18-22-45-29-13-9-27(10-14-29)34(37)42-5-2;30-27(31)20-1-5-22(6-2-20)38-15-11-36-13-17-40-24-9-10-26(25(19-24)29(34)35)41-18-14-37-12-16-39-23-7-3-21(4-8-23)28(32)33;1-3-25-20(21)17-6-8-18(9-7-17)26-14-12-24-13-15-27-28(22,23)19-10-4-16(2)5-11-19;1-2-17-13(15)11-3-5-12(6-4-11)18-10-9-16-8-7-14;1-2-13-9(12)7-5-6(10)3-4-8(7)11;1-2-12-9(11)7-3-5-8(10)6-4-7;5-1-3-7-4-2-6/h7-16,25H,4-6,17-24H2,1-3H3;1-10,19H,11-18H2,(H,30,31)(H,32,33)(H,34,35);4-11H,3,12-15H2,1-2H3;3-6,14H,2,7-10H2,1H3;3-5,10-11H,2H2,1H3;3-6,10H,2H2,1H3;6H,1-4H2.
What are the key properties of 2,5-bis[2-[2-(4-carboxyphenoxy)ethoxy]ethoxy]benzoic acid;2-(2-chloroethoxy)ethanol;ethyl 2,5-bis[2-[2-(4-ethoxycarbonylphenoxy)ethoxy]ethoxy]benzoate;ethyl 2,5-dihydroxybenzoate;ethyl 4-hydroxybenzoate;ethyl 4-[2-(2-hydroxyethoxy)ethoxy]benzoate;ethyl 4-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]benzoate?
2,5-bis[2-[2-(4-carboxyphenoxy)ethoxy]ethoxy]benzoic acid;2-(2-chloroethoxy)ethanol;ethyl 2,5-bis[2-[2-(4-ethoxycarbonylphenoxy)ethoxy]ethoxy]benzoate;ethyl 2,5-dihydroxybenzoate;ethyl 4-hydroxybenzoate;ethyl 4-[2-(2-hydroxyethoxy)ethoxy]benzoate;ethyl 4-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]benzoate has a molecular weight of 2360.93 g/mol, XLogP of 16.20, 68 rotatable bonds, 8 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[2-[2-(4-carboxyphenoxy)ethoxy]ethoxy]benzoic acid;2-(2-chloroethoxy)ethanol;ethyl 2,5-bis[2-[2-(4-ethoxycarbonylphenoxy)ethoxy]ethoxy]benzoate;ethyl 2,5-dihydroxybenzoate;ethyl 4-hydroxybenzoate;ethyl 4-[2-(2-hydroxyethoxy)ethoxy]benzoate;ethyl 4-[2-[2-(4-methylphenyl)sulfonyloxyethoxy]ethoxy]benzoate is sourced from PubChem (CID 159450345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).