4-[[8'-chloro-1'-(4-ethoxy-4-oxobutyl)-2',2',4'-trimethyl-3-oxospiro[2-benzofuran-1,6'-4,5a-dihydro-3H-chromeno[3,2-g]quinolin-1-ium]-9'-yl]-methylamino]phenolate

C39H39ClN2O6 — CID 71668060

IUPAC4-[[8'-chloro-1'-(4-ethoxy-4-oxobutyl)-2',2',4'-trimethyl-3-oxospiro[2-benzofuran-1,6'-4,5a-dihydro-3H-chromeno[3,2-g]quinolin-1-ium]-9'-yl]-methylamino]phenolate
SMILESCCOC(=O)CCC[N+]1=C2C=C3Oc4cc(N(C)c5ccc([O-])cc5)c(Cl)cc4C4(OC(=O)c5ccccc54)C3C=C2C(C)CC1(C)C
InChIInChI=1S/C39H39ClN2O6/c1-6-46-36(44)12-9-17-42-32-20-34-29(18-27(32)23(2)22-38(42,3)4)39(28-11-8-7-10-26(28)37(45)48-39)30-19-31(40)33(21-35(30)47-34)41(5)24-13-15-25(43)16-14-24/h7-8,10-11,13-16,18-21,23,29H,6,9,12,17,22H2,1-5H3
InChIKeyHGEMXACOMHCODV-UHFFFAOYSA-N
MW667.20 g/mol
LogP7.04
Rot. Bonds7

About 4-[[8'-chloro-1'-(4-ethoxy-4-oxobutyl)-2',2',4'-trimethyl-3-oxospiro[2-benzofuran-1,6'-4,5a-dihydro-3H-chromeno[3,2-g]quinolin-1-ium]-9'-yl]-methylamino]phenolate

4-[[8'-chloro-1'-(4-ethoxy-4-oxobutyl)-2',2',4'-trimethyl-3-oxospiro[2-benzofuran-1,6'-4,5a-dihydro-3H-chromeno[3,2-g]quinolin-1-ium]-9'-yl]-methylamino]phenolate (PubChem CID 71668060) has the molecular formula C39H39ClN2O6 and a molecular weight of 667.20 g/mol. Its IUPAC name is 4-[[8'-chloro-1'-(4-ethoxy-4-oxobutyl)-2',2',4'-trimethyl-3-oxospiro[2-benzofuran-1,6'-4,5a-dihydro-3H-chromeno[3,2-g]quinolin-1-ium]-9'-yl]-methylamino]phenolate.

Molecular Properties

Compound Name4-[[8'-chloro-1'-(4-ethoxy-4-oxobutyl)-2',2',4'-trimethyl-3-oxospiro[2-benzofuran-1,6'-4,5a-dihydro-3H-chromeno[3,2-g]quinolin-1-ium]-9'-yl]-methylamino]phenolate
PubChem CID71668060
Molecular FormulaC39H39ClN2O6
Molecular Weight667.20 g/mol
Exact Mass666.25
IUPAC Name4-[[8'-chloro-1'-(4-ethoxy-4-oxobutyl)-2',2',4'-trimethyl-3-oxospiro[2-benzofuran-1,6'-4,5a-dihydro-3H-chromeno[3,2-g]quinolin-1-ium]-9'-yl]-methylamino]phenolate
SMILESCCOC(=O)CCC[N+]1=C2C=C3Oc4cc(N(C)c5ccc([O-])cc5)c(Cl)cc4C4(OC(=O)c5ccccc54)C3C=C2C(C)CC1(C)C
InChIInChI=1S/C39H39ClN2O6/c1-6-46-36(44)12-9-17-42-32-20-34-29(18-27(32)23(2)22-38(42,3)4)39(28-11-8-7-10-26(28)37(45)48-39)30-19-31(40)33(21-35(30)47-34)41(5)24-13-15-25(43)16-14-24/h7-8,10-11,13-16,18-21,23,29H,6,9,12,17,22H2,1-5H3
InChIKeyHGEMXACOMHCODV-UHFFFAOYSA-N
XLogP7.04
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.20
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[[8'-chloro-1'-(4-ethoxy-4-oxobutyl)-2',2',4'-trimethyl-3-oxospiro[2-benzofuran-1,6'-4,5a-dihydro-3H-chromeno[3,2-g]quinolin-1-ium]-9'-yl]-methylamino]phenolate with MolForge

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Related Compounds

ethyl 4-[8'-chloro-9'-(4-hydroxy-N-methylanilino)-2',2',4'-trimethyl-3-oxospiro[2-benzofuran-1,6'-4,5a-dihydro-3H-chromeno[3,2-g]quinolin-1-ium]-1'-yl]butanoate
CID 71668061
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
[2',7'-dichloro-6'-[N-methyl-4-(trifluoromethyl)anilino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate
CID 143870784
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
3-(6'-methoxy-3-oxospiro[2-benzofuran-1,9'-6,8a-dihydroxanthene]-3'-yl)oxypropylazanium
CID 58797704
2'-chloro-6'-[ethyl(octyl)amino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139647853
(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) octanoate
CID 130229809
(3S)-2'-amino-3'-chloro-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 7360846
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
methyl 2-[8'-methyl-6'-(methylsulfanylmethoxy)-3-oxospiro[2-benzofuran-1,9'-8,8a-dihydroxanthene]-3'-yl]oxyacetate
CID 70870535
ethyl 4-(4-phenylpyridin-1-ium-1-yl)butanoate
CID 97301878
ethyl 5-(2-chloro-4-fluorophenyl)-5-oxopentanoate
CID 24727643

Frequently Asked Questions

What is the IUPAC name of 4-[[8'-chloro-1'-(4-ethoxy-4-oxobutyl)-2',2',4'-trimethyl-3-oxospiro[2-benzofuran-1,6'-4,5a-dihydro-3H-chromeno[3,2-g]quinolin-1-ium]-9'-yl]-methylamino]phenolate?
The IUPAC name of 4-[[8'-chloro-1'-(4-ethoxy-4-oxobutyl)-2',2',4'-trimethyl-3-oxospiro[2-benzofuran-1,6'-4,5a-dihydro-3H-chromeno[3,2-g]quinolin-1-ium]-9'-yl]-methylamino]phenolate (CID 71668060) is 4-[[8'-chloro-1'-(4-ethoxy-4-oxobutyl)-2',2',4'-trimethyl-3-oxospiro[2-benzofuran-1,6'-4,5a-dihydro-3H-chromeno[3,2-g]quinolin-1-ium]-9'-yl]-methylamino]phenolate.
What is the SMILES notation for 4-[[8'-chloro-1'-(4-ethoxy-4-oxobutyl)-2',2',4'-trimethyl-3-oxospiro[2-benzofuran-1,6'-4,5a-dihydro-3H-chromeno[3,2-g]quinolin-1-ium]-9'-yl]-methylamino]phenolate?
The canonical SMILES for 4-[[8'-chloro-1'-(4-ethoxy-4-oxobutyl)-2',2',4'-trimethyl-3-oxospiro[2-benzofuran-1,6'-4,5a-dihydro-3H-chromeno[3,2-g]quinolin-1-ium]-9'-yl]-methylamino]phenolate is CCOC(=O)CCC[N+]1=C2C=C3Oc4cc(N(C)c5ccc([O-])cc5)c(Cl)cc4C4(OC(=O)c5ccccc54)C3C=C2C(C)CC1(C)C.
What is the InChIKey of 4-[[8'-chloro-1'-(4-ethoxy-4-oxobutyl)-2',2',4'-trimethyl-3-oxospiro[2-benzofuran-1,6'-4,5a-dihydro-3H-chromeno[3,2-g]quinolin-1-ium]-9'-yl]-methylamino]phenolate?
The InChIKey is HGEMXACOMHCODV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39ClN2O6/c1-6-46-36(44)12-9-17-42-32-20-34-29(18-27(32)23(2)22-38(42,3)4)39(28-11-8-7-10-26(28)37(45)48-39)30-19-31(40)33(21-35(30)47-34)41(5)24-13-15-25(43)16-14-24/h7-8,10-11,13-16,18-21,23,29H,6,9,12,17,22H2,1-5H3.
What are the key properties of 4-[[8'-chloro-1'-(4-ethoxy-4-oxobutyl)-2',2',4'-trimethyl-3-oxospiro[2-benzofuran-1,6'-4,5a-dihydro-3H-chromeno[3,2-g]quinolin-1-ium]-9'-yl]-methylamino]phenolate?
4-[[8'-chloro-1'-(4-ethoxy-4-oxobutyl)-2',2',4'-trimethyl-3-oxospiro[2-benzofuran-1,6'-4,5a-dihydro-3H-chromeno[3,2-g]quinolin-1-ium]-9'-yl]-methylamino]phenolate has a molecular weight of 667.20 g/mol, XLogP of 7.04, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8'-chloro-1'-(4-ethoxy-4-oxobutyl)-2',2',4'-trimethyl-3-oxospiro[2-benzofuran-1,6'-4,5a-dihydro-3H-chromeno[3,2-g]quinolin-1-ium]-9'-yl]-methylamino]phenolate is sourced from PubChem (CID 71668060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).