(2S,5'S,7'R)-7-chloro-5'-hydroxy-4,6-dimethoxy-7'-methyl-2'-phenylspiro[1-benzofuran-2,8'-6,7-dihydro-5H-quinoline]-3-one

C25H22ClNO5 — CID 118254146

IUPAC(2S,5'S,7'R)-7-chloro-5'-hydroxy-4,6-dimethoxy-7'-methyl-2'-phenylspiro[1-benzofuran-2,8'-6,7-dihydro-5H-quinoline]-3-one
SMILESCOc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)c2nc(-c3ccccc3)ccc2[C@@H](O)C[C@H]1C
InChIInChI=1S/C25H22ClNO5/c1-13-11-17(28)15-9-10-16(14-7-5-4-6-8-14)27-23(15)25(13)24(29)20-18(30-2)12-19(31-3)21(26)22(20)32-25/h4-10,12-13,17,28H,11H2,1-3H3/t13-,17+,25+/m1/s1
InChIKeyUMJKEMBQRFQEIA-ISWKSCHSSA-N
MW451.91 g/mol
LogP4.96
Rot. Bonds3

About (2S,5'S,7'R)-7-chloro-5'-hydroxy-4,6-dimethoxy-7'-methyl-2'-phenylspiro[1-benzofuran-2,8'-6,7-dihydro-5H-quinoline]-3-one

(2S,5'S,7'R)-7-chloro-5'-hydroxy-4,6-dimethoxy-7'-methyl-2'-phenylspiro[1-benzofuran-2,8'-6,7-dihydro-5H-quinoline]-3-one (PubChem CID 118254146) has the molecular formula C25H22ClNO5 and a molecular weight of 451.91 g/mol. Its IUPAC name is (2S,5'S,7'R)-7-chloro-5'-hydroxy-4,6-dimethoxy-7'-methyl-2'-phenylspiro[1-benzofuran-2,8'-6,7-dihydro-5H-quinoline]-3-one.

Molecular Properties

Compound Name(2S,5'S,7'R)-7-chloro-5'-hydroxy-4,6-dimethoxy-7'-methyl-2'-phenylspiro[1-benzofuran-2,8'-6,7-dihydro-5H-quinoline]-3-one
PubChem CID118254146
Molecular FormulaC25H22ClNO5
Molecular Weight451.91 g/mol
Exact Mass451.12
IUPAC Name(2S,5'S,7'R)-7-chloro-5'-hydroxy-4,6-dimethoxy-7'-methyl-2'-phenylspiro[1-benzofuran-2,8'-6,7-dihydro-5H-quinoline]-3-one
SMILESCOc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)c2nc(-c3ccccc3)ccc2[C@@H](O)C[C@H]1C
InChIInChI=1S/C25H22ClNO5/c1-13-11-17(28)15-9-10-16(14-7-5-4-6-8-14)27-23(15)25(13)24(29)20-18(30-2)12-19(31-3)21(26)22(20)32-25/h4-10,12-13,17,28H,11H2,1-3H3/t13-,17+,25+/m1/s1
InChIKeyUMJKEMBQRFQEIA-ISWKSCHSSA-N
XLogP4.96
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S,5'S,7'R)-7-chloro-5'-hydroxy-4,6-dimethoxy-7'-methyl-2'-phenylspiro[1-benzofuran-2,8'-6,7-dihydro-5H-quinoline]-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5'S,7'R)-7-chloro-5'-hydroxy-4,6-dimethoxy-7'-methyl-2'-phenylspiro[1-benzofuran-2,8'-6,7-dihydro-5H-quinoline]-3-one?
The IUPAC name of (2S,5'S,7'R)-7-chloro-5'-hydroxy-4,6-dimethoxy-7'-methyl-2'-phenylspiro[1-benzofuran-2,8'-6,7-dihydro-5H-quinoline]-3-one (CID 118254146) is (2S,5'S,7'R)-7-chloro-5'-hydroxy-4,6-dimethoxy-7'-methyl-2'-phenylspiro[1-benzofuran-2,8'-6,7-dihydro-5H-quinoline]-3-one.
What is the SMILES notation for (2S,5'S,7'R)-7-chloro-5'-hydroxy-4,6-dimethoxy-7'-methyl-2'-phenylspiro[1-benzofuran-2,8'-6,7-dihydro-5H-quinoline]-3-one?
The canonical SMILES for (2S,5'S,7'R)-7-chloro-5'-hydroxy-4,6-dimethoxy-7'-methyl-2'-phenylspiro[1-benzofuran-2,8'-6,7-dihydro-5H-quinoline]-3-one is COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)c2nc(-c3ccccc3)ccc2[C@@H](O)C[C@H]1C.
What is the InChIKey of (2S,5'S,7'R)-7-chloro-5'-hydroxy-4,6-dimethoxy-7'-methyl-2'-phenylspiro[1-benzofuran-2,8'-6,7-dihydro-5H-quinoline]-3-one?
The InChIKey is UMJKEMBQRFQEIA-ISWKSCHSSA-N. The full InChI is InChI=1S/C25H22ClNO5/c1-13-11-17(28)15-9-10-16(14-7-5-4-6-8-14)27-23(15)25(13)24(29)20-18(30-2)12-19(31-3)21(26)22(20)32-25/h4-10,12-13,17,28H,11H2,1-3H3/t13-,17+,25+/m1/s1.
What are the key properties of (2S,5'S,7'R)-7-chloro-5'-hydroxy-4,6-dimethoxy-7'-methyl-2'-phenylspiro[1-benzofuran-2,8'-6,7-dihydro-5H-quinoline]-3-one?
(2S,5'S,7'R)-7-chloro-5'-hydroxy-4,6-dimethoxy-7'-methyl-2'-phenylspiro[1-benzofuran-2,8'-6,7-dihydro-5H-quinoline]-3-one has a molecular weight of 451.91 g/mol, XLogP of 4.96, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5'S,7'R)-7-chloro-5'-hydroxy-4,6-dimethoxy-7'-methyl-2'-phenylspiro[1-benzofuran-2,8'-6,7-dihydro-5H-quinoline]-3-one is sourced from PubChem (CID 118254146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).