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

C32H34ClNO5 — CID 129147759

IUPACethyl 4-(8'-chloro-9'-hydroxy-2',2',4'-trimethylspiro[1H-2-benzofuran-3,6'-3,4-dihydrochromeno[3,2-g]quinoline]-1'-yl)butanoate
SMILESCCOC(=O)CCCN1c2cc3c(cc2C(C)CC1(C)C)C1(OCc2ccccc21)c1cc(Cl)c(O)cc1O3
InChIInChI=1S/C32H34ClNO5/c1-5-37-30(36)11-8-12-34-26-15-28-23(13-21(26)19(2)17-31(34,3)4)32(22-10-7-6-9-20(22)18-38-32)24-14-25(33)27(35)16-29(24)39-28/h6-7,9-10,13-16,19,35H,5,8,11-12,17-18H2,1-4H3
InChIKeyVPFUGIYAHFADJY-UHFFFAOYSA-N
MW548.08 g/mol
LogP7.41
Rot. Bonds5

About 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

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 (PubChem CID 129147759) has the molecular formula C32H34ClNO5 and a molecular weight of 548.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 4-(8'-chloro-9'-hydroxy-2',2',4'-trimethylspiro[1H-2-benzofuran-3,6'-3,4-dihydrochromeno[3,2-g]quinoline]-1'-yl)butanoate
PubChem CID129147759
Molecular FormulaC32H34ClNO5
Molecular Weight548.08 g/mol
Exact Mass547.21
IUPAC Nameethyl 4-(8'-chloro-9'-hydroxy-2',2',4'-trimethylspiro[1H-2-benzofuran-3,6'-3,4-dihydrochromeno[3,2-g]quinoline]-1'-yl)butanoate
SMILESCCOC(=O)CCCN1c2cc3c(cc2C(C)CC1(C)C)C1(OCc2ccccc21)c1cc(Cl)c(O)cc1O3
InChIInChI=1S/C32H34ClNO5/c1-5-37-30(36)11-8-12-34-26-15-28-23(13-21(26)19(2)17-31(34,3)4)32(22-10-7-6-9-20(22)18-38-32)24-14-25(33)27(35)16-29(24)39-28/h6-7,9-10,13-16,19,35H,5,8,11-12,17-18H2,1-4H3
InChIKeyVPFUGIYAHFADJY-UHFFFAOYSA-N
XLogP7.41
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.08
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
4-[(6S)-3-ethoxycarbonyl-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid
CID 98053154
[1-(4-ethoxy-4-oxobutyl)-2,2,7-trimethyl-3,4-dihydroquinolin-4-yl]methanesulfonic acid
CID 142983714
4-(3,7,18,18,20-pentamethyl-13-oxa-17-aza-3-azoniapentacyclo[12.8.0.02,11.04,9.016,21]docosa-1(22),2(11),3,5,7,9,14,16(21)-octaen-17-yl)butanoic acid
CID 164798304
[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
ethyl 4-(17-chloro-2,5-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaen-5-yl)butanoate
CID 18999736
butyl 4-[4-(dimethoxyphosphanylmethyl)-7-hydroxy-2,2-dimethyl-3,4-dihydroquinolin-1-yl]butanoate
CID 118457223
2,2,4,7-tetramethyl-6-nitroso-1-octyl-3,4-dihydroquinoline
CID 59079307
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
4-[3-(1,3-benzoxazol-2-yl)-6,8,8-trimethyl-2-oxo-6,7-dihydropyrano[3,2-g]quinolin-9-yl]butanoic acid
CID 135150440
ethyl 5-(1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)-2H-triazole-4-carboxylate
CID 169400922
[2-(methanesulfonamido)phenyl]methyl N-(1-hexyl-2,2,4,7-tetramethyl-3,4-dihydroquinolin-6-yl)carbamate
CID 59109651

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CCCN1c2cc3c(cc2C(C)CC1(C)C)C1(OCc2ccccc21)c1cc(Cl)c(O)cc1O3.
What is the InChIKey of 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?
The InChIKey is VPFUGIYAHFADJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClNO5/c1-5-37-30(36)11-8-12-34-26-15-28-23(13-21(26)19(2)17-31(34,3)4)32(22-10-7-6-9-20(22)18-38-32)24-14-25(33)27(35)16-29(24)39-28/h6-7,9-10,13-16,19,35H,5,8,11-12,17-18H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 548.08 g/mol, XLogP of 7.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129147759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).