2,6-dichloro-4-(3-hydroxyphenoxy)phenol;2-[1-(4-ethoxy-4-oxobutyl)-7-hydroxy-2,2,4-trimethyl-3,4-dihydroquinoline-6-carbonyl]benzoic acid;ethyl 4-[9'-(3,5-dichloro-4-hydroxyphenoxy)-2',2',4'-trimethyl-3-oxospiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-1'-yl]butanoate

C76H74Cl4N2O16 — CID 158077327

IUPAC2,6-dichloro-4-(3-hydroxyphenoxy)phenol;2-[1-(4-ethoxy-4-oxobutyl)-7-hydroxy-2,2,4-trimethyl-3,4-dihydroquinoline-6-carbonyl]benzoic acid;ethyl 4-[9'-(3,5-dichloro-4-hydroxyphenoxy)-2',2',4'-trimethyl-3-oxospiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-1'-yl]butanoate
SMILESCCOC(=O)CCCN1c2cc(O)c(C(=O)c3ccccc3C(=O)O)cc2C(C)CC1(C)C.CCOC(=O)CCCN1c2cc3c(cc2C(C)CC1(C)C)C1(OC(=O)c2ccccc21)c1ccc(Oc2cc(Cl)c(O)c(Cl)c2)cc1O3.Oc1cccc(Oc2cc(Cl)c(O)c(Cl)c2)c1
InChIInChI=1S/C38H35Cl2NO7.C26H31NO6.C12H8Cl2O3/c1-5-45-34(42)11-8-14-41-31-19-33-28(18-25(31)21(2)20-37(41,3)4)38(26-10-7-6-9-24(26)36(44)48-38)27-13-12-22(17-32(27)47-33)46-23-15-29(39)35(43)30(40)16-23;1-5-33-23(29)11-8-12-27-21-14-22(28)20(13-19(21)16(2)15-26(27,3)4)24(30)17-9-6-7-10-18(17)25(31)32;13-10-5-9(6-11(14)12(10)16)17-8-3-1-2-7(15)4-8/h6-7,9-10,12-13,15-19,21,43H,5,8,11,14,20H2,1-4H3;6-7,9-10,13-14,16,28H,5,8,11-12,15H2,1-4H3,(H,31,32);1-6,15-16H
InChIKeyFMNLOPATXIYVQA-UHFFFAOYSA-N
MW1413.24 g/mol
LogP18.45
Rot. Bonds17

About 2,6-dichloro-4-(3-hydroxyphenoxy)phenol;2-[1-(4-ethoxy-4-oxobutyl)-7-hydroxy-2,2,4-trimethyl-3,4-dihydroquinoline-6-carbonyl]benzoic acid;ethyl 4-[9'-(3,5-dichloro-4-hydroxyphenoxy)-2',2',4'-trimethyl-3-oxospiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-1'-yl]butanoate

2,6-dichloro-4-(3-hydroxyphenoxy)phenol;2-[1-(4-ethoxy-4-oxobutyl)-7-hydroxy-2,2,4-trimethyl-3,4-dihydroquinoline-6-carbonyl]benzoic acid;ethyl 4-[9'-(3,5-dichloro-4-hydroxyphenoxy)-2',2',4'-trimethyl-3-oxospiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-1'-yl]butanoate (PubChem CID 158077327) has the molecular formula C76H74Cl4N2O16 and a molecular weight of 1413.24 g/mol. Its IUPAC name is 2,6-dichloro-4-(3-hydroxyphenoxy)phenol;2-[1-(4-ethoxy-4-oxobutyl)-7-hydroxy-2,2,4-trimethyl-3,4-dihydroquinoline-6-carbonyl]benzoic acid;ethyl 4-[9'-(3,5-dichloro-4-hydroxyphenoxy)-2',2',4'-trimethyl-3-oxospiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-1'-yl]butanoate.

Molecular Properties

Compound Name2,6-dichloro-4-(3-hydroxyphenoxy)phenol;2-[1-(4-ethoxy-4-oxobutyl)-7-hydroxy-2,2,4-trimethyl-3,4-dihydroquinoline-6-carbonyl]benzoic acid;ethyl 4-[9'-(3,5-dichloro-4-hydroxyphenoxy)-2',2',4'-trimethyl-3-oxospiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-1'-yl]butanoate
PubChem CID158077327
Molecular FormulaC76H74Cl4N2O16
Molecular Weight1413.24 g/mol
Exact Mass1410.38
IUPAC Name2,6-dichloro-4-(3-hydroxyphenoxy)phenol;2-[1-(4-ethoxy-4-oxobutyl)-7-hydroxy-2,2,4-trimethyl-3,4-dihydroquinoline-6-carbonyl]benzoic acid;ethyl 4-[9'-(3,5-dichloro-4-hydroxyphenoxy)-2',2',4'-trimethyl-3-oxospiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-1'-yl]butanoate
SMILESCCOC(=O)CCCN1c2cc(O)c(C(=O)c3ccccc3C(=O)O)cc2C(C)CC1(C)C.CCOC(=O)CCCN1c2cc3c(cc2C(C)CC1(C)C)C1(OC(=O)c2ccccc21)c1ccc(Oc2cc(Cl)c(O)c(Cl)c2)cc1O3.Oc1cccc(Oc2cc(Cl)c(O)c(Cl)c2)c1
InChIInChI=1S/C38H35Cl2NO7.C26H31NO6.C12H8Cl2O3/c1-5-45-34(42)11-8-14-41-31-19-33-28(18-25(31)21(2)20-37(41,3)4)38(26-10-7-6-9-24(26)36(44)48-38)27-13-12-22(17-32(27)47-33)46-23-15-29(39)35(43)30(40)16-23;1-5-33-23(29)11-8-12-27-21-14-22(28)20(13-19(21)16(2)15-26(27,3)4)24(30)17-9-6-7-10-18(17)25(31)32;13-10-5-9(6-11(14)12(10)16)17-8-3-1-2-7(15)4-8/h6-7,9-10,12-13,15-19,21,43H,5,8,11,14,20H2,1-4H3;6-7,9-10,13-14,16,28H,5,8,11-12,15H2,1-4H3,(H,31,32);1-6,15-16H
InChIKeyFMNLOPATXIYVQA-UHFFFAOYSA-N
XLogP18.45
TPSA248.36 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001413.24
LogP ≤ 518.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 2,6-dichloro-4-(3-hydroxyphenoxy)phenol;2-[1-(4-ethoxy-4-oxobutyl)-7-hydroxy-2,2,4-trimethyl-3,4-dihydroquinoline-6-carbonyl]benzoic acid;ethyl 4-[9'-(3,5-dichloro-4-hydroxyphenoxy)-2',2',4'-trimethyl-3-oxospiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-1'-yl]butanoate with MolForge

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Related Compounds

ethyl 4-(8'-chloro-9'-hydroxy-2',2',4'-trimethylspiro[1H-2-benzofuran-3,6'-3,4-dihydrochromeno[3,2-g]quinoline]-1'-yl)butanoate
CID 129147759
[8',10'-difluoro-2',2',4'-trimethyl-1'-(7-morpholin-4-yl-4-oxoheptyl)-3-oxospiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-9'-yl] trifluoromethanesulfonate
CID 159554659
tert-butyl piperazine-1-carboxylate;[6-(2-carboxyphenyl)-1-(3-carboxypropyl)-8-chloro-2,2,4-trimethyl-3,4-dihydrochromeno[3,2-g]quinolin-9-ylidene]-(4-hydroxyphenyl)-methylazanium;8'-chloro-9'-(4-hydroxy-N-methylanilino)-2',2',4'-trimethyl-1'-(4-oxo-4-piperidin-1-ylbutyl)spiro[2-benzofuran-3,6'-3,4-dihydrochromeno[3,2-g]quinoline]-1-one
CID 159424040
(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) octanoate
CID 130229809
bis(carbon dioxide);2'-chloro-3',10'-dihydroxyspiro[2-benzofuran-3,7'-benzo[c]xanthene]-1-one;7-chloronaphthalene-1,6-diol;2-(2,4-dihydroxybenzoyl)benzoic acid
CID 160688745
butyl 4-[4-(dimethoxyphosphanylmethyl)-7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-1-yl]butanoate
CID 118457223
3'-hydroxy-6'-methoxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 18364099
acetic acid;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 2734982
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol
CID 66716560
[8',10'-difluoro-2',2',4'-trimethyl-3-oxo-1'-[4-oxo-4-(4-propanoylpiperazin-1-yl)butyl]spiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-9'-yl] trifluoromethanesulfonate;[5-[4-(4-diphenylphosphanylbutyl)piperidine-1-carbonyl]-2',4',5',7'-tetrafluoro-6'-methyl-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] trifluoromethanesulfonate;methane;4-[1-[3-methyl-4-[2,4,5,7-tetrafluoro-3-oxo-6-(trifluoromethylsulfonyloxy)xanthen-9-yl]benzoyl]piperidin-4-yl]butyl-triphenylphosphanium;[2,4,5,7-tetrafluoro-6-oxo-9-[2-(4-propanoylpiperazine-1-carbonyl)phenyl]xanthen-3-yl] trifluoromethanesulfonate;chloride
CID 158880079
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenol
CID 70117084
[1-(4-ethoxy-4-oxobutyl)-2,2,7-trimethyl-3,4-dihydroquinolin-4-yl]methanesulfonic acid
CID 142983714

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-(3-hydroxyphenoxy)phenol;2-[1-(4-ethoxy-4-oxobutyl)-7-hydroxy-2,2,4-trimethyl-3,4-dihydroquinoline-6-carbonyl]benzoic acid;ethyl 4-[9'-(3,5-dichloro-4-hydroxyphenoxy)-2',2',4'-trimethyl-3-oxospiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-1'-yl]butanoate?
The IUPAC name of 2,6-dichloro-4-(3-hydroxyphenoxy)phenol;2-[1-(4-ethoxy-4-oxobutyl)-7-hydroxy-2,2,4-trimethyl-3,4-dihydroquinoline-6-carbonyl]benzoic acid;ethyl 4-[9'-(3,5-dichloro-4-hydroxyphenoxy)-2',2',4'-trimethyl-3-oxospiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-1'-yl]butanoate (CID 158077327) is 2,6-dichloro-4-(3-hydroxyphenoxy)phenol;2-[1-(4-ethoxy-4-oxobutyl)-7-hydroxy-2,2,4-trimethyl-3,4-dihydroquinoline-6-carbonyl]benzoic acid;ethyl 4-[9'-(3,5-dichloro-4-hydroxyphenoxy)-2',2',4'-trimethyl-3-oxospiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-1'-yl]butanoate.
What is the SMILES notation for 2,6-dichloro-4-(3-hydroxyphenoxy)phenol;2-[1-(4-ethoxy-4-oxobutyl)-7-hydroxy-2,2,4-trimethyl-3,4-dihydroquinoline-6-carbonyl]benzoic acid;ethyl 4-[9'-(3,5-dichloro-4-hydroxyphenoxy)-2',2',4'-trimethyl-3-oxospiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-1'-yl]butanoate?
The canonical SMILES for 2,6-dichloro-4-(3-hydroxyphenoxy)phenol;2-[1-(4-ethoxy-4-oxobutyl)-7-hydroxy-2,2,4-trimethyl-3,4-dihydroquinoline-6-carbonyl]benzoic acid;ethyl 4-[9'-(3,5-dichloro-4-hydroxyphenoxy)-2',2',4'-trimethyl-3-oxospiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-1'-yl]butanoate is CCOC(=O)CCCN1c2cc(O)c(C(=O)c3ccccc3C(=O)O)cc2C(C)CC1(C)C.CCOC(=O)CCCN1c2cc3c(cc2C(C)CC1(C)C)C1(OC(=O)c2ccccc21)c1ccc(Oc2cc(Cl)c(O)c(Cl)c2)cc1O3.Oc1cccc(Oc2cc(Cl)c(O)c(Cl)c2)c1.
What is the InChIKey of 2,6-dichloro-4-(3-hydroxyphenoxy)phenol;2-[1-(4-ethoxy-4-oxobutyl)-7-hydroxy-2,2,4-trimethyl-3,4-dihydroquinoline-6-carbonyl]benzoic acid;ethyl 4-[9'-(3,5-dichloro-4-hydroxyphenoxy)-2',2',4'-trimethyl-3-oxospiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-1'-yl]butanoate?
The InChIKey is FMNLOPATXIYVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35Cl2NO7.C26H31NO6.C12H8Cl2O3/c1-5-45-34(42)11-8-14-41-31-19-33-28(18-25(31)21(2)20-37(41,3)4)38(26-10-7-6-9-24(26)36(44)48-38)27-13-12-22(17-32(27)47-33)46-23-15-29(39)35(43)30(40)16-23;1-5-33-23(29)11-8-12-27-21-14-22(28)20(13-19(21)16(2)15-26(27,3)4)24(30)17-9-6-7-10-18(17)25(31)32;13-10-5-9(6-11(14)12(10)16)17-8-3-1-2-7(15)4-8/h6-7,9-10,12-13,15-19,21,43H,5,8,11,14,20H2,1-4H3;6-7,9-10,13-14,16,28H,5,8,11-12,15H2,1-4H3,(H,31,32);1-6,15-16H.
What are the key properties of 2,6-dichloro-4-(3-hydroxyphenoxy)phenol;2-[1-(4-ethoxy-4-oxobutyl)-7-hydroxy-2,2,4-trimethyl-3,4-dihydroquinoline-6-carbonyl]benzoic acid;ethyl 4-[9'-(3,5-dichloro-4-hydroxyphenoxy)-2',2',4'-trimethyl-3-oxospiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-1'-yl]butanoate?
2,6-dichloro-4-(3-hydroxyphenoxy)phenol;2-[1-(4-ethoxy-4-oxobutyl)-7-hydroxy-2,2,4-trimethyl-3,4-dihydroquinoline-6-carbonyl]benzoic acid;ethyl 4-[9'-(3,5-dichloro-4-hydroxyphenoxy)-2',2',4'-trimethyl-3-oxospiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-1'-yl]butanoate has a molecular weight of 1413.24 g/mol, XLogP of 18.45, 17 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-(3-hydroxyphenoxy)phenol;2-[1-(4-ethoxy-4-oxobutyl)-7-hydroxy-2,2,4-trimethyl-3,4-dihydroquinoline-6-carbonyl]benzoic acid;ethyl 4-[9'-(3,5-dichloro-4-hydroxyphenoxy)-2',2',4'-trimethyl-3-oxospiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-1'-yl]butanoate is sourced from PubChem (CID 158077327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).