5'-bromo-11-chloro-5-ethyl-10-hydroxy-4-methyl-9-(3-oxopentyl)spiro[2,3-dihydro-1H-chromeno[2,3-f]quinoline-7,3'-2-benzofuran]-1'-one

C31H29BrClNO5 — CID 59537225

IUPAC5'-bromo-11-chloro-5-ethyl-10-hydroxy-4-methyl-9-(3-oxopentyl)spiro[2,3-dihydro-1H-chromeno[2,3-f]quinoline-7,3'-2-benzofuran]-1'-one
SMILESCCC(=O)CCc1cc2c(c(Cl)c1O)Oc1c(cc(CC)c3c1CCCN3C)C21OC(=O)c2ccc(Br)cc21
InChIInChI=1S/C31H29BrClNO5/c1-4-16-13-23-28(21-7-6-12-34(3)26(16)21)38-29-24(14-17(27(36)25(29)33)8-10-19(35)5-2)31(23)22-15-18(32)9-11-20(22)30(37)39-31/h9,11,13-15,36H,4-8,10,12H2,1-3H3
InChIKeyLXJGVIARRQQJLP-UHFFFAOYSA-N
MW610.93 g/mol
LogP7.23
Rot. Bonds5

About 5'-bromo-11-chloro-5-ethyl-10-hydroxy-4-methyl-9-(3-oxopentyl)spiro[2,3-dihydro-1H-chromeno[2,3-f]quinoline-7,3'-2-benzofuran]-1'-one

5'-bromo-11-chloro-5-ethyl-10-hydroxy-4-methyl-9-(3-oxopentyl)spiro[2,3-dihydro-1H-chromeno[2,3-f]quinoline-7,3'-2-benzofuran]-1'-one (PubChem CID 59537225) has the molecular formula C31H29BrClNO5 and a molecular weight of 610.93 g/mol. Its IUPAC name is 5'-bromo-11-chloro-5-ethyl-10-hydroxy-4-methyl-9-(3-oxopentyl)spiro[2,3-dihydro-1H-chromeno[2,3-f]quinoline-7,3'-2-benzofuran]-1'-one.

Molecular Properties

Compound Name5'-bromo-11-chloro-5-ethyl-10-hydroxy-4-methyl-9-(3-oxopentyl)spiro[2,3-dihydro-1H-chromeno[2,3-f]quinoline-7,3'-2-benzofuran]-1'-one
PubChem CID59537225
Molecular FormulaC31H29BrClNO5
Molecular Weight610.93 g/mol
Exact Mass609.09
IUPAC Name5'-bromo-11-chloro-5-ethyl-10-hydroxy-4-methyl-9-(3-oxopentyl)spiro[2,3-dihydro-1H-chromeno[2,3-f]quinoline-7,3'-2-benzofuran]-1'-one
SMILESCCC(=O)CCc1cc2c(c(Cl)c1O)Oc1c(cc(CC)c3c1CCCN3C)C21OC(=O)c2ccc(Br)cc21
InChIInChI=1S/C31H29BrClNO5/c1-4-16-13-23-28(21-7-6-12-34(3)26(16)21)38-29-24(14-17(27(36)25(29)33)8-10-19(35)5-2)31(23)22-15-18(32)9-11-20(22)30(37)39-31/h9,11,13-15,36H,4-8,10,12H2,1-3H3
InChIKeyLXJGVIARRQQJLP-UHFFFAOYSA-N
XLogP7.23
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.93
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5'-bromo-11-chloro-5-ethyl-10-hydroxy-4-methyl-9-(3-oxopentyl)spiro[2,3-dihydro-1H-chromeno[2,3-f]quinoline-7,3'-2-benzofuran]-1'-one with MolForge

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Related Compounds

[6-Bromo-5'-chloro-3-oxo-7'-(3-oxobutyl)spiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-6'-yl] 2,2-dimethylpropanoate
CID 58925489
5-Bromo-5'-chloro-6'-hydroxy-7'-(3-oxobutyl)spiro[2-benzofuran-3,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-1-one
CID 58925496
3-(5'-Chloro-6'-hydroxy-3-oxospiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-7'-yl)propanoic acid
CID 59205822
5'-Chlorospiro[2-benzofuran-3,14'-3,7-dioxa-21-azahexacyclo[15.7.1.02,15.04,13.06,11.021,25]pentacosa-1(25),2(15),4(13),5,11,16-hexaene]-1,8'-dione
CID 59205851
5-Bromo-5'-chloro-6'-hydroxy-7'-(3-oxopentyl)spiro[2-benzofuran-3,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-1-one
CID 59422512
[6-Bromo-5'-chloro-3-oxo-7'-(3-oxopentyl)spiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-6'-yl] 2,2-dimethylpropanoate
CID 59422531
[7'-[5,5-Bis(4-methoxyphenyl)-3-oxo-5-phenylpentyl]-6-bromo-5'-chloro-3-oxospiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-6'-yl] 2,2-dimethylpropanoate
CID 88911570
[7'-(3-Amino-3-oxopropyl)-6-bromo-5'-chloro-3-oxospiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-6'-yl] 2,2-dimethylpropanoate
CID 89042794
3-(5-Chloro-10-formyloxy-6-hydroxy-10-phenyl-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaen-7-yl)propanoic acid
CID 89256165
Ethyl 4-(8'-chloro-9'-hydroxy-2',2',4'-trimethyl-3-oxospiro[2-benzofuran-1,6'-3,4-dihydrochromeno[3,2-g]quinoline]-1'-yl)butanoate
CID 89716171
3-(6-Bromo-5'-chloro-6'-hydroxy-3-oxospiro[2-benzofuran-1,10'-3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene]-7'-yl)propanamide
CID 90084326
bromomethane;3-[(3'E,4'E)-5-chloro-6-hydroxy-5'-oxo-3',4'-bis(prop-2-enylidene)spiro[3-oxa-17-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-1(21),2(11),4(9),5,7,12-hexaene-10,2'-oxolane]-7-yl]propanoic acid;methanethiol
CID 143188244

Frequently Asked Questions

What is the IUPAC name of 5'-bromo-11-chloro-5-ethyl-10-hydroxy-4-methyl-9-(3-oxopentyl)spiro[2,3-dihydro-1H-chromeno[2,3-f]quinoline-7,3'-2-benzofuran]-1'-one?
The IUPAC name of 5'-bromo-11-chloro-5-ethyl-10-hydroxy-4-methyl-9-(3-oxopentyl)spiro[2,3-dihydro-1H-chromeno[2,3-f]quinoline-7,3'-2-benzofuran]-1'-one (CID 59537225) is 5'-bromo-11-chloro-5-ethyl-10-hydroxy-4-methyl-9-(3-oxopentyl)spiro[2,3-dihydro-1H-chromeno[2,3-f]quinoline-7,3'-2-benzofuran]-1'-one.
What is the SMILES notation for 5'-bromo-11-chloro-5-ethyl-10-hydroxy-4-methyl-9-(3-oxopentyl)spiro[2,3-dihydro-1H-chromeno[2,3-f]quinoline-7,3'-2-benzofuran]-1'-one?
The canonical SMILES for 5'-bromo-11-chloro-5-ethyl-10-hydroxy-4-methyl-9-(3-oxopentyl)spiro[2,3-dihydro-1H-chromeno[2,3-f]quinoline-7,3'-2-benzofuran]-1'-one is CCC(=O)CCc1cc2c(c(Cl)c1O)Oc1c(cc(CC)c3c1CCCN3C)C21OC(=O)c2ccc(Br)cc21.
What is the InChIKey of 5'-bromo-11-chloro-5-ethyl-10-hydroxy-4-methyl-9-(3-oxopentyl)spiro[2,3-dihydro-1H-chromeno[2,3-f]quinoline-7,3'-2-benzofuran]-1'-one?
The InChIKey is LXJGVIARRQQJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29BrClNO5/c1-4-16-13-23-28(21-7-6-12-34(3)26(16)21)38-29-24(14-17(27(36)25(29)33)8-10-19(35)5-2)31(23)22-15-18(32)9-11-20(22)30(37)39-31/h9,11,13-15,36H,4-8,10,12H2,1-3H3.
What are the key properties of 5'-bromo-11-chloro-5-ethyl-10-hydroxy-4-methyl-9-(3-oxopentyl)spiro[2,3-dihydro-1H-chromeno[2,3-f]quinoline-7,3'-2-benzofuran]-1'-one?
5'-bromo-11-chloro-5-ethyl-10-hydroxy-4-methyl-9-(3-oxopentyl)spiro[2,3-dihydro-1H-chromeno[2,3-f]quinoline-7,3'-2-benzofuran]-1'-one has a molecular weight of 610.93 g/mol, XLogP of 7.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-bromo-11-chloro-5-ethyl-10-hydroxy-4-methyl-9-(3-oxopentyl)spiro[2,3-dihydro-1H-chromeno[2,3-f]quinoline-7,3'-2-benzofuran]-1'-one is sourced from PubChem (CID 59537225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).