(2S,4'S,7'R)-7-chloro-4'-(6-chloro-4-oxochromen-3-yl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione

C28H21Cl2NO8 — CID 125429711

IUPAC(2S,4'S,7'R)-7-chloro-4'-(6-chloro-4-oxochromen-3-yl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
SMILESCOc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@@H]3c1coc3ccc(Cl)cc3c1=O)C2=O
InChIInChI=1S/C28H21Cl2NO8/c1-11-6-16-21(13(8-20(32)31-16)15-10-38-17-5-4-12(29)7-14(17)24(15)33)26(34)28(11)27(35)22-18(36-2)9-19(37-3)23(30)25(22)39-28/h4-5,7,9-11,13H,6,8H2,1-3H3,(H,31,32)/t11-,13-,28+/m1/s1
InChIKeyKFTYZVHQBIFFOH-WKFBYUJJSA-N
MW570.38 g/mol
LogP4.60
Rot. Bonds3

About (2S,4'S,7'R)-7-chloro-4'-(6-chloro-4-oxochromen-3-yl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione

(2S,4'S,7'R)-7-chloro-4'-(6-chloro-4-oxochromen-3-yl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione (PubChem CID 125429711) has the molecular formula C28H21Cl2NO8 and a molecular weight of 570.38 g/mol. Its IUPAC name is (2S,4'S,7'R)-7-chloro-4'-(6-chloro-4-oxochromen-3-yl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione.

Molecular Properties

Compound Name(2S,4'S,7'R)-7-chloro-4'-(6-chloro-4-oxochromen-3-yl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
PubChem CID125429711
Molecular FormulaC28H21Cl2NO8
Molecular Weight570.38 g/mol
Exact Mass569.06
IUPAC Name(2S,4'S,7'R)-7-chloro-4'-(6-chloro-4-oxochromen-3-yl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
SMILESCOc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@@H]3c1coc3ccc(Cl)cc3c1=O)C2=O
InChIInChI=1S/C28H21Cl2NO8/c1-11-6-16-21(13(8-20(32)31-16)15-10-38-17-5-4-12(29)7-14(17)24(15)33)26(34)28(11)27(35)22-18(36-2)9-19(37-3)23(30)25(22)39-28/h4-5,7,9-11,13H,6,8H2,1-3H3,(H,31,32)/t11-,13-,28+/m1/s1
InChIKeyKFTYZVHQBIFFOH-WKFBYUJJSA-N
XLogP4.60
TPSA121.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.38
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2S,4'S,7'R)-7-chloro-4'-(6-chloro-4-oxochromen-3-yl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione with MolForge

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Related Compounds

(2S,4'S,7'R)-7-chloro-4,6-dimethoxy-4'-(6-methoxy-4-oxochromen-3-yl)-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
CID 125429218
7-chloro-4,6-dimethoxy-4'-(4-methoxynaphthalen-1-yl)-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
CID 163092637
(2S,4'S,7'R)-7-chloro-4'-(3,4-difluorophenyl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
CID 125428820
7-chloro-4'-(3,4-dimethoxyphenyl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
CID 163053814
(2S,4'R,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-(3,4,5-trimethoxyphenyl)spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
CID 125427870
(2S,4'R,7'R)-7-chloro-4'-(3,4-dimethoxyphenyl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
CID 125428063
7-chloro-4'-(4-hydroxyphenyl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
CID 163086170
(2S,4'R,7'R)-7-chloro-4,6-dimethoxy-7'-methyl-4'-thiophen-3-ylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
CID 125428128
(2S,4'R,7'R)-7-chloro-4,6-dimethoxy-4'-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
CID 125428566
7-chloro-4,6-dimethoxy-4'-(7-methoxy-1-methyl-2-oxoquinolin-3-yl)-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
CID 163074548
7-chloro-4'-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
CID 163037971
7-chloro-4,6-dimethoxy-7'-methyl-4'-[2-(pyridin-2-ylmethoxy)phenyl]spiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione
CID 163065318

Frequently Asked Questions

What is the IUPAC name of (2S,4'S,7'R)-7-chloro-4'-(6-chloro-4-oxochromen-3-yl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione?
The IUPAC name of (2S,4'S,7'R)-7-chloro-4'-(6-chloro-4-oxochromen-3-yl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione (CID 125429711) is (2S,4'S,7'R)-7-chloro-4'-(6-chloro-4-oxochromen-3-yl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione.
What is the SMILES notation for (2S,4'S,7'R)-7-chloro-4'-(6-chloro-4-oxochromen-3-yl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione?
The canonical SMILES for (2S,4'S,7'R)-7-chloro-4'-(6-chloro-4-oxochromen-3-yl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione is COc1cc(OC)c2c(c1Cl)O[C@@]1(C(=O)C3=C(C[C@H]1C)NC(=O)C[C@@H]3c1coc3ccc(Cl)cc3c1=O)C2=O.
What is the InChIKey of (2S,4'S,7'R)-7-chloro-4'-(6-chloro-4-oxochromen-3-yl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione?
The InChIKey is KFTYZVHQBIFFOH-WKFBYUJJSA-N. The full InChI is InChI=1S/C28H21Cl2NO8/c1-11-6-16-21(13(8-20(32)31-16)15-10-38-17-5-4-12(29)7-14(17)24(15)33)26(34)28(11)27(35)22-18(36-2)9-19(37-3)23(30)25(22)39-28/h4-5,7,9-11,13H,6,8H2,1-3H3,(H,31,32)/t11-,13-,28+/m1/s1.
What are the key properties of (2S,4'S,7'R)-7-chloro-4'-(6-chloro-4-oxochromen-3-yl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione?
(2S,4'S,7'R)-7-chloro-4'-(6-chloro-4-oxochromen-3-yl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione has a molecular weight of 570.38 g/mol, XLogP of 4.60, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4'S,7'R)-7-chloro-4'-(6-chloro-4-oxochromen-3-yl)-4,6-dimethoxy-7'-methylspiro[1-benzofuran-2,6'-3,4,7,8-tetrahydro-1H-quinoline]-2',3,5'-trione is sourced from PubChem (CID 125429711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).