methyl 7-chloro-4,6-dimethoxy-7'-methyl-3,5'-dioxo-4'-phenylspiro[1-benzofuran-2,6'-2,3,4,4a,7,8-hexahydroquinoline]-2'-carboxylate

C27H26ClNO7 — CID 123744221

IUPACmethyl 7-chloro-4,6-dimethoxy-7'-methyl-3,5'-dioxo-4'-phenylspiro[1-benzofuran-2,6'-2,3,4,4a,7,8-hexahydroquinoline]-2'-carboxylate
SMILESCOC(=O)C1CC(c2ccccc2)C2C(=O)C3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(C)CC2=N1
InChIInChI=1S/C27H26ClNO7/c1-13-10-16-20(15(14-8-6-5-7-9-14)11-17(29-16)26(32)35-4)24(30)27(13)25(31)21-18(33-2)12-19(34-3)22(28)23(21)36-27/h5-9,12-13,15,17,20H,10-11H2,1-4H3
InChIKeyNIZYGDKEOZZFOR-UHFFFAOYSA-N
MW511.96 g/mol
LogP4.07
Rot. Bonds4

About methyl 7-chloro-4,6-dimethoxy-7'-methyl-3,5'-dioxo-4'-phenylspiro[1-benzofuran-2,6'-2,3,4,4a,7,8-hexahydroquinoline]-2'-carboxylate

methyl 7-chloro-4,6-dimethoxy-7'-methyl-3,5'-dioxo-4'-phenylspiro[1-benzofuran-2,6'-2,3,4,4a,7,8-hexahydroquinoline]-2'-carboxylate (PubChem CID 123744221) has the molecular formula C27H26ClNO7 and a molecular weight of 511.96 g/mol. Its IUPAC name is methyl 7-chloro-4,6-dimethoxy-7'-methyl-3,5'-dioxo-4'-phenylspiro[1-benzofuran-2,6'-2,3,4,4a,7,8-hexahydroquinoline]-2'-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-4,6-dimethoxy-7'-methyl-3,5'-dioxo-4'-phenylspiro[1-benzofuran-2,6'-2,3,4,4a,7,8-hexahydroquinoline]-2'-carboxylate
PubChem CID123744221
Molecular FormulaC27H26ClNO7
Molecular Weight511.96 g/mol
Exact Mass511.14
IUPAC Namemethyl 7-chloro-4,6-dimethoxy-7'-methyl-3,5'-dioxo-4'-phenylspiro[1-benzofuran-2,6'-2,3,4,4a,7,8-hexahydroquinoline]-2'-carboxylate
SMILESCOC(=O)C1CC(c2ccccc2)C2C(=O)C3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(C)CC2=N1
InChIInChI=1S/C27H26ClNO7/c1-13-10-16-20(15(14-8-6-5-7-9-14)11-17(29-16)26(32)35-4)24(30)27(13)25(31)21-18(33-2)12-19(34-3)22(28)23(21)36-27/h5-9,12-13,15,17,20H,10-11H2,1-4H3
InChIKeyNIZYGDKEOZZFOR-UHFFFAOYSA-N
XLogP4.07
TPSA100.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.96
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 7-chloro-4,6-dimethoxy-7'-methyl-3,5'-dioxo-4'-phenylspiro[1-benzofuran-2,6'-2,3,4,4a,7,8-hexahydroquinoline]-2'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-4,6-dimethoxy-7'-methyl-3,5'-dioxo-4'-phenylspiro[1-benzofuran-2,6'-2,3,4,4a,7,8-hexahydroquinoline]-2'-carboxylate?
The IUPAC name of methyl 7-chloro-4,6-dimethoxy-7'-methyl-3,5'-dioxo-4'-phenylspiro[1-benzofuran-2,6'-2,3,4,4a,7,8-hexahydroquinoline]-2'-carboxylate (CID 123744221) is methyl 7-chloro-4,6-dimethoxy-7'-methyl-3,5'-dioxo-4'-phenylspiro[1-benzofuran-2,6'-2,3,4,4a,7,8-hexahydroquinoline]-2'-carboxylate.
What is the SMILES notation for methyl 7-chloro-4,6-dimethoxy-7'-methyl-3,5'-dioxo-4'-phenylspiro[1-benzofuran-2,6'-2,3,4,4a,7,8-hexahydroquinoline]-2'-carboxylate?
The canonical SMILES for methyl 7-chloro-4,6-dimethoxy-7'-methyl-3,5'-dioxo-4'-phenylspiro[1-benzofuran-2,6'-2,3,4,4a,7,8-hexahydroquinoline]-2'-carboxylate is COC(=O)C1CC(c2ccccc2)C2C(=O)C3(Oc4c(Cl)c(OC)cc(OC)c4C3=O)C(C)CC2=N1.
What is the InChIKey of methyl 7-chloro-4,6-dimethoxy-7'-methyl-3,5'-dioxo-4'-phenylspiro[1-benzofuran-2,6'-2,3,4,4a,7,8-hexahydroquinoline]-2'-carboxylate?
The InChIKey is NIZYGDKEOZZFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClNO7/c1-13-10-16-20(15(14-8-6-5-7-9-14)11-17(29-16)26(32)35-4)24(30)27(13)25(31)21-18(33-2)12-19(34-3)22(28)23(21)36-27/h5-9,12-13,15,17,20H,10-11H2,1-4H3.
What are the key properties of methyl 7-chloro-4,6-dimethoxy-7'-methyl-3,5'-dioxo-4'-phenylspiro[1-benzofuran-2,6'-2,3,4,4a,7,8-hexahydroquinoline]-2'-carboxylate?
methyl 7-chloro-4,6-dimethoxy-7'-methyl-3,5'-dioxo-4'-phenylspiro[1-benzofuran-2,6'-2,3,4,4a,7,8-hexahydroquinoline]-2'-carboxylate has a molecular weight of 511.96 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-4,6-dimethoxy-7'-methyl-3,5'-dioxo-4'-phenylspiro[1-benzofuran-2,6'-2,3,4,4a,7,8-hexahydroquinoline]-2'-carboxylate is sourced from PubChem (CID 123744221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).