7-chloro-2'-[[3-[4-(dimethylamino)phenyl]-1,2,4-oxadiazol-5-yl]methyliminomethyl]-3'-hydroxy-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione

C28H27ClN4O7 — CID 163093878

IUPAC7-chloro-2'-[[3-[4-(dimethylamino)phenyl]-1,2,4-oxadiazol-5-yl]methyliminomethyl]-3'-hydroxy-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
SMILESCOc1cc(OC)c2c(c1Cl)OC1(C2=O)C(O)=C(/C=N/Cc2nc(-c3ccc(N(C)C)cc3)no2)C(=O)CC1C
InChIInChI=1S/C28H27ClN4O7/c1-14-10-18(34)17(12-30-13-21-31-27(32-40-21)15-6-8-16(9-7-15)33(2)3)25(35)28(14)26(36)22-19(37-4)11-20(38-5)23(29)24(22)39-28/h6-9,11-12,14,35H,10,13H2,1-5H3/b30-12+
InChIKeyCTZBNIXTYSWDTG-PNQUVVCRSA-N
MW567.00 g/mol
LogP4.48
Rot. Bonds7

About 7-chloro-2'-[[3-[4-(dimethylamino)phenyl]-1,2,4-oxadiazol-5-yl]methyliminomethyl]-3'-hydroxy-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione

7-chloro-2'-[[3-[4-(dimethylamino)phenyl]-1,2,4-oxadiazol-5-yl]methyliminomethyl]-3'-hydroxy-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (PubChem CID 163093878) has the molecular formula C28H27ClN4O7 and a molecular weight of 567.00 g/mol. Its IUPAC name is 7-chloro-2'-[[3-[4-(dimethylamino)phenyl]-1,2,4-oxadiazol-5-yl]methyliminomethyl]-3'-hydroxy-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione.

Molecular Properties

Compound Name7-chloro-2'-[[3-[4-(dimethylamino)phenyl]-1,2,4-oxadiazol-5-yl]methyliminomethyl]-3'-hydroxy-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
PubChem CID163093878
Molecular FormulaC28H27ClN4O7
Molecular Weight567.00 g/mol
Exact Mass566.16
IUPAC Name7-chloro-2'-[[3-[4-(dimethylamino)phenyl]-1,2,4-oxadiazol-5-yl]methyliminomethyl]-3'-hydroxy-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
SMILESCOc1cc(OC)c2c(c1Cl)OC1(C2=O)C(O)=C(/C=N/Cc2nc(-c3ccc(N(C)C)cc3)no2)C(=O)CC1C
InChIInChI=1S/C28H27ClN4O7/c1-14-10-18(34)17(12-30-13-21-31-27(32-40-21)15-6-8-16(9-7-15)33(2)3)25(35)28(14)26(36)22-19(37-4)11-20(38-5)23(29)24(22)39-28/h6-9,11-12,14,35H,10,13H2,1-5H3/b30-12+
InChIKeyCTZBNIXTYSWDTG-PNQUVVCRSA-N
XLogP4.48
TPSA136.58 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.00
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 7-chloro-2'-[[3-[4-(dimethylamino)phenyl]-1,2,4-oxadiazol-5-yl]methyliminomethyl]-3'-hydroxy-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione with MolForge

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Related Compounds

(2S,5'R)-7-chloro-3'-hydroxy-4,6-dimethoxy-2'-[2-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]ethyliminomethyl]-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 135640228
4-[[(7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl)methylideneamino]methyl]benzenesulfonamide
CID 163082948
(2S,5'R)-7-chloro-2'-[2-(6,7-dimethoxy-2-methyl-4-oxoquinazolin-3-yl)ethyliminomethyl]-3'-hydroxy-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 135640623
(2S,5'R)-7-chloro-3'-hydroxy-2'-(1H-indol-6-yliminomethyl)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 135640830
(2S,5'R)-7-chloro-3'-hydroxy-4,6-dimethoxy-5'-methyl-2'-[(2-oxochromen-6-yl)iminomethyl]spiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione
CID 135639963
7-chloro-3'-(dimethylamino)-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 163092582
methyl 3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-[4-[hydroxy(oxido)amino]phenyl]propanoate
CID 163121726
methyl (3R)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(2,4-dimethoxyphenyl)propanoate
CID 125429420
(2S,5'R)-7-chloro-4,6-dimethoxy-5'-methyl-3'-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]spiro[1-benzofuran-2,6'-cyclohex-2-ene]-1',3-dione
CID 127253155
(2S,2'S,6'R)-7-chloro-2'-(2-hydroxyethyl)-4,6-dimethoxy-6'-methyl-2'-phenylspiro[1-benzofuran-2,7'-5,6-dihydro-3H-1-benzofuran]-3,4'-dione
CID 118254227
methyl (3S)-3-[(2S,4'R)-7-chloro-2'-hydroxy-4,6-dimethoxy-4'-methyl-3,6'-dioxospiro[1-benzofuran-2,3'-cyclohexene]-1'-yl]-3-(3-chloro-4-hydroxyphenyl)propanoate
CID 125429127
(2S,3'E,5'R)-7-chloro-3'-(dimethylhydrazinylidene)-1',4,6-trimethoxy-5'-methylspiro[1-benzofuran-2,6'-cyclohexene]-3-one
CID 25171848

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2'-[[3-[4-(dimethylamino)phenyl]-1,2,4-oxadiazol-5-yl]methyliminomethyl]-3'-hydroxy-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The IUPAC name of 7-chloro-2'-[[3-[4-(dimethylamino)phenyl]-1,2,4-oxadiazol-5-yl]methyliminomethyl]-3'-hydroxy-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione (CID 163093878) is 7-chloro-2'-[[3-[4-(dimethylamino)phenyl]-1,2,4-oxadiazol-5-yl]methyliminomethyl]-3'-hydroxy-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione.
What is the SMILES notation for 7-chloro-2'-[[3-[4-(dimethylamino)phenyl]-1,2,4-oxadiazol-5-yl]methyliminomethyl]-3'-hydroxy-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The canonical SMILES for 7-chloro-2'-[[3-[4-(dimethylamino)phenyl]-1,2,4-oxadiazol-5-yl]methyliminomethyl]-3'-hydroxy-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is COc1cc(OC)c2c(c1Cl)OC1(C2=O)C(O)=C(/C=N/Cc2nc(-c3ccc(N(C)C)cc3)no2)C(=O)CC1C.
What is the InChIKey of 7-chloro-2'-[[3-[4-(dimethylamino)phenyl]-1,2,4-oxadiazol-5-yl]methyliminomethyl]-3'-hydroxy-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
The InChIKey is CTZBNIXTYSWDTG-PNQUVVCRSA-N. The full InChI is InChI=1S/C28H27ClN4O7/c1-14-10-18(34)17(12-30-13-21-31-27(32-40-21)15-6-8-16(9-7-15)33(2)3)25(35)28(14)26(36)22-19(37-4)11-20(38-5)23(29)24(22)39-28/h6-9,11-12,14,35H,10,13H2,1-5H3/b30-12+.
What are the key properties of 7-chloro-2'-[[3-[4-(dimethylamino)phenyl]-1,2,4-oxadiazol-5-yl]methyliminomethyl]-3'-hydroxy-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione?
7-chloro-2'-[[3-[4-(dimethylamino)phenyl]-1,2,4-oxadiazol-5-yl]methyliminomethyl]-3'-hydroxy-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione has a molecular weight of 567.00 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2'-[[3-[4-(dimethylamino)phenyl]-1,2,4-oxadiazol-5-yl]methyliminomethyl]-3'-hydroxy-4,6-dimethoxy-5'-methylspiro[1-benzofuran-2,4'-cyclohex-2-ene]-1',3-dione is sourced from PubChem (CID 163093878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).