2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-methylsulfanylpropyl]acetamide

C34H34ClN3O9S — CID 162911976

IUPAC2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-methylsulfanylpropyl]acetamide
SMILESCOc1ccc(-c2oc3c(c2CC(=O)NC(CCSC)c2nc(C)no2)C(=O)C2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)C(C)C3)cc1
InChIInChI=1S/C34H34ClN3O9S/c1-16-13-23-26(31(40)34(16)32(41)27-22(43-4)15-24(44-5)28(35)30(27)46-34)20(29(45-23)18-7-9-19(42-3)10-8-18)14-25(39)37-21(11-12-48-6)33-36-17(2)38-47-33/h7-10,15-16,21H,11-14H2,1-6H3,(H,37,39)
InChIKeyKAKCVYCAGYKILW-UHFFFAOYSA-N
MW696.18 g/mol
LogP5.86
Rot. Bonds11

About 2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-methylsulfanylpropyl]acetamide

2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-methylsulfanylpropyl]acetamide (PubChem CID 162911976) has the molecular formula C34H34ClN3O9S and a molecular weight of 696.18 g/mol. Its IUPAC name is 2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-methylsulfanylpropyl]acetamide.

Molecular Properties

Compound Name2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-methylsulfanylpropyl]acetamide
PubChem CID162911976
Molecular FormulaC34H34ClN3O9S
Molecular Weight696.18 g/mol
Exact Mass695.17
IUPAC Name2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-methylsulfanylpropyl]acetamide
SMILESCOc1ccc(-c2oc3c(c2CC(=O)NC(CCSC)c2nc(C)no2)C(=O)C2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)C(C)C3)cc1
InChIInChI=1S/C34H34ClN3O9S/c1-16-13-23-26(31(40)34(16)32(41)27-22(43-4)15-24(44-5)28(35)30(27)46-34)20(29(45-23)18-7-9-19(42-3)10-8-18)14-25(39)37-21(11-12-48-6)33-36-17(2)38-47-33/h7-10,15-16,21H,11-14H2,1-6H3,(H,37,39)
InChIKeyKAKCVYCAGYKILW-UHFFFAOYSA-N
XLogP5.86
TPSA152.22 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.18
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-methylsulfanylpropyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-methylsulfanylpropyl]acetamide?
The IUPAC name of 2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-methylsulfanylpropyl]acetamide (CID 162911976) is 2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-methylsulfanylpropyl]acetamide.
What is the SMILES notation for 2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-methylsulfanylpropyl]acetamide?
The canonical SMILES for 2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-methylsulfanylpropyl]acetamide is COc1ccc(-c2oc3c(c2CC(=O)NC(CCSC)c2nc(C)no2)C(=O)C2(Oc4c(Cl)c(OC)cc(OC)c4C2=O)C(C)C3)cc1.
What is the InChIKey of 2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-methylsulfanylpropyl]acetamide?
The InChIKey is KAKCVYCAGYKILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClN3O9S/c1-16-13-23-26(31(40)34(16)32(41)27-22(43-4)15-24(44-5)28(35)30(27)46-34)20(29(45-23)18-7-9-19(42-3)10-8-18)14-25(39)37-21(11-12-48-6)33-36-17(2)38-47-33/h7-10,15-16,21H,11-14H2,1-6H3,(H,37,39).
What are the key properties of 2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-methylsulfanylpropyl]acetamide?
2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-methylsulfanylpropyl]acetamide has a molecular weight of 696.18 g/mol, XLogP of 5.86, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-4,6-dimethoxy-2'-(4-methoxyphenyl)-6'-methyl-3,4'-dioxospiro[1-benzofuran-2,5'-6,7-dihydro-1-benzofuran]-3'-yl]-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)-3-methylsulfanylpropyl]acetamide is sourced from PubChem (CID 162911976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).