(2S,5'R)-7-chloro-3'-[(4-fluorophenyl)methoxy]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione

C23H20ClFO6 — CID 46844024

IUPAC(2S,5'R)-7-chloro-3'-[(4-fluorophenyl)methoxy]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
SMILESCOc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(OCc2ccc(F)cc2)=CC(=O)C[C@H]1C
InChIInChI=1S/C23H20ClFO6/c1-12-8-15(26)9-18(30-11-13-4-6-14(25)7-5-13)23(12)22(27)19-16(28-2)10-17(29-3)20(24)21(19)31-23/h4-7,9-10,12H,8,11H2,1-3H3/t12-,23+/m1/s1
InChIKeyNTAZCCWXWQYSGM-SPSFWMDKSA-N
MW446.86 g/mol
LogP4.52
Rot. Bonds5

About (2S,5'R)-7-chloro-3'-[(4-fluorophenyl)methoxy]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione

(2S,5'R)-7-chloro-3'-[(4-fluorophenyl)methoxy]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (PubChem CID 46844024) has the molecular formula C23H20ClFO6 and a molecular weight of 446.86 g/mol. Its IUPAC name is (2S,5'R)-7-chloro-3'-[(4-fluorophenyl)methoxy]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione.

Molecular Properties

Compound Name(2S,5'R)-7-chloro-3'-[(4-fluorophenyl)methoxy]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
PubChem CID46844024
Molecular FormulaC23H20ClFO6
Molecular Weight446.86 g/mol
Exact Mass446.09
IUPAC Name(2S,5'R)-7-chloro-3'-[(4-fluorophenyl)methoxy]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
SMILESCOc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(OCc2ccc(F)cc2)=CC(=O)C[C@H]1C
InChIInChI=1S/C23H20ClFO6/c1-12-8-15(26)9-18(30-11-13-4-6-14(25)7-5-13)23(12)22(27)19-16(28-2)10-17(29-3)20(24)21(19)31-23/h4-7,9-10,12H,8,11H2,1-3H3/t12-,23+/m1/s1
InChIKeyNTAZCCWXWQYSGM-SPSFWMDKSA-N
XLogP4.52
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.86
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2S,5'R)-7-chloro-3'-[(4-fluorophenyl)methoxy]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione with MolForge

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Related Compounds

Griseofulvin
CID 441140
Gris-peg
CID 3512
(-)-Dehydrogriseofulvin
CID 3082005
Epigriseofulvin
CID 978395
(2S,6'R)-2'-(benzyloxy)-7-chloro-4,6-dimethoxy-6'-methyl-3H-spiro[1-benzofuran-2,1'-cyclohexan]-2'-ene-3,4'-dione
CID 25171633
(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[(4-methylphenyl)methoxy]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 44139468
(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-(2-phenylethoxy)spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 44139588
(2S,5'R)-7-chloro-2'-iodo-4,6-dimethoxy-5'-methyl-3'-propoxyspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 44566077
(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[[4-(trifluoromethyl)phenyl]methoxy]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 46844137
(2S,5'R)-2'-(benzenesulfinyl)-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 72737651
(2S,5'R)-2'-benzylsulfonyl-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 73053109
(2S,5'R)-2'-benzylsulfinyl-7-chloro-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 73053110

Frequently Asked Questions

What is the IUPAC name of (2S,5'R)-7-chloro-3'-[(4-fluorophenyl)methoxy]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The IUPAC name of (2S,5'R)-7-chloro-3'-[(4-fluorophenyl)methoxy]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (CID 46844024) is (2S,5'R)-7-chloro-3'-[(4-fluorophenyl)methoxy]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione.
What is the SMILES notation for (2S,5'R)-7-chloro-3'-[(4-fluorophenyl)methoxy]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The canonical SMILES for (2S,5'R)-7-chloro-3'-[(4-fluorophenyl)methoxy]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is COc1cc(OC)c2c(c1Cl)O[C@]1(C2=O)C(OCc2ccc(F)cc2)=CC(=O)C[C@H]1C.
What is the InChIKey of (2S,5'R)-7-chloro-3'-[(4-fluorophenyl)methoxy]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The InChIKey is NTAZCCWXWQYSGM-SPSFWMDKSA-N. The full InChI is InChI=1S/C23H20ClFO6/c1-12-8-15(26)9-18(30-11-13-4-6-14(25)7-5-13)23(12)22(27)19-16(28-2)10-17(29-3)20(24)21(19)31-23/h4-7,9-10,12H,8,11H2,1-3H3/t12-,23+/m1/s1.
What are the key properties of (2S,5'R)-7-chloro-3'-[(4-fluorophenyl)methoxy]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
(2S,5'R)-7-chloro-3'-[(4-fluorophenyl)methoxy]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione has a molecular weight of 446.86 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5'R)-7-chloro-3'-[(4-fluorophenyl)methoxy]-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 46844024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).