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

C39H40ClN2O6+ — CID 71668061

IUPACethyl 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
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/p+1
InChIKeyHGEMXACOMHCODV-UHFFFAOYSA-O
MW668.21 g/mol
LogP7.68
Rot. Bonds7

About 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

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 (PubChem CID 71668061) has the molecular formula C39H40ClN2O6+ and a molecular weight of 668.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID71668061
Molecular FormulaC39H40ClN2O6+
Molecular Weight668.21 g/mol
Exact Mass667.26
IUPAC Nameethyl 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
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/p+1
InChIKeyHGEMXACOMHCODV-UHFFFAOYSA-O
XLogP7.68
TPSA88.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.21
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) octanoate
CID 130229809
[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'-(4-amino-N-methylanilino)-6'-hydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethane
CID 143870788
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;tetradecanoic acid
CID 89438548
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol
CID 66716560
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
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N,N-dimethylmethanamine
CID 174621018
(3S)-2'-amino-3'-chloro-6'-(diethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 7360846

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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 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?
The InChIKey is HGEMXACOMHCODV-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 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?
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 has a molecular weight of 668.21 g/mol, XLogP of 7.68, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71668061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).