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

C27H28ClNO6 — CID 123209220

IUPACmethyl 7'-chloro-4'-methoxy-6',7-dimethyl-3',5-dioxo-4-phenylspiro[1,2,3,4,4a,6,7,8a-octahydroquinoline-8,2'-1-benzofuran]-2-carboxylate
SMILESCOC(=O)C1CC(c2ccccc2)C2C(=O)CC(C)C3(Oc4c(Cl)c(C)cc(OC)c4C3=O)C2N1
InChIInChI=1S/C27H28ClNO6/c1-13-10-19(33-3)21-23(22(13)28)35-27(25(21)31)14(2)11-18(30)20-16(15-8-6-5-7-9-15)12-17(26(32)34-4)29-24(20)27/h5-10,14,16-17,20,24,29H,11-12H2,1-4H3
InChIKeyRDDYNLABFFMNJU-UHFFFAOYSA-N
MW497.98 g/mol
LogP3.88
Rot. Bonds3

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

methyl 7'-chloro-4'-methoxy-6',7-dimethyl-3',5-dioxo-4-phenylspiro[1,2,3,4,4a,6,7,8a-octahydroquinoline-8,2'-1-benzofuran]-2-carboxylate (PubChem CID 123209220) has the molecular formula C27H28ClNO6 and a molecular weight of 497.98 g/mol. Its IUPAC name is methyl 7'-chloro-4'-methoxy-6',7-dimethyl-3',5-dioxo-4-phenylspiro[1,2,3,4,4a,6,7,8a-octahydroquinoline-8,2'-1-benzofuran]-2-carboxylate.

Molecular Properties

Compound Namemethyl 7'-chloro-4'-methoxy-6',7-dimethyl-3',5-dioxo-4-phenylspiro[1,2,3,4,4a,6,7,8a-octahydroquinoline-8,2'-1-benzofuran]-2-carboxylate
PubChem CID123209220
Molecular FormulaC27H28ClNO6
Molecular Weight497.98 g/mol
Exact Mass497.16
IUPAC Namemethyl 7'-chloro-4'-methoxy-6',7-dimethyl-3',5-dioxo-4-phenylspiro[1,2,3,4,4a,6,7,8a-octahydroquinoline-8,2'-1-benzofuran]-2-carboxylate
SMILESCOC(=O)C1CC(c2ccccc2)C2C(=O)CC(C)C3(Oc4c(Cl)c(C)cc(OC)c4C3=O)C2N1
InChIInChI=1S/C27H28ClNO6/c1-13-10-19(33-3)21-23(22(13)28)35-27(25(21)31)14(2)11-18(30)20-16(15-8-6-5-7-9-15)12-17(26(32)34-4)29-24(20)27/h5-10,14,16-17,20,24,29H,11-12H2,1-4H3
InChIKeyRDDYNLABFFMNJU-UHFFFAOYSA-N
XLogP3.88
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.98
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7'-chloro-4'-methoxy-6',7-dimethyl-3',5-dioxo-4-phenylspiro[1,2,3,4,4a,6,7,8a-octahydroquinoline-8,2'-1-benzofuran]-2-carboxylate?
The IUPAC name of methyl 7'-chloro-4'-methoxy-6',7-dimethyl-3',5-dioxo-4-phenylspiro[1,2,3,4,4a,6,7,8a-octahydroquinoline-8,2'-1-benzofuran]-2-carboxylate (CID 123209220) is methyl 7'-chloro-4'-methoxy-6',7-dimethyl-3',5-dioxo-4-phenylspiro[1,2,3,4,4a,6,7,8a-octahydroquinoline-8,2'-1-benzofuran]-2-carboxylate.
What is the SMILES notation for methyl 7'-chloro-4'-methoxy-6',7-dimethyl-3',5-dioxo-4-phenylspiro[1,2,3,4,4a,6,7,8a-octahydroquinoline-8,2'-1-benzofuran]-2-carboxylate?
The canonical SMILES for methyl 7'-chloro-4'-methoxy-6',7-dimethyl-3',5-dioxo-4-phenylspiro[1,2,3,4,4a,6,7,8a-octahydroquinoline-8,2'-1-benzofuran]-2-carboxylate is COC(=O)C1CC(c2ccccc2)C2C(=O)CC(C)C3(Oc4c(Cl)c(C)cc(OC)c4C3=O)C2N1.
What is the InChIKey of methyl 7'-chloro-4'-methoxy-6',7-dimethyl-3',5-dioxo-4-phenylspiro[1,2,3,4,4a,6,7,8a-octahydroquinoline-8,2'-1-benzofuran]-2-carboxylate?
The InChIKey is RDDYNLABFFMNJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClNO6/c1-13-10-19(33-3)21-23(22(13)28)35-27(25(21)31)14(2)11-18(30)20-16(15-8-6-5-7-9-15)12-17(26(32)34-4)29-24(20)27/h5-10,14,16-17,20,24,29H,11-12H2,1-4H3.
What are the key properties of methyl 7'-chloro-4'-methoxy-6',7-dimethyl-3',5-dioxo-4-phenylspiro[1,2,3,4,4a,6,7,8a-octahydroquinoline-8,2'-1-benzofuran]-2-carboxylate?
methyl 7'-chloro-4'-methoxy-6',7-dimethyl-3',5-dioxo-4-phenylspiro[1,2,3,4,4a,6,7,8a-octahydroquinoline-8,2'-1-benzofuran]-2-carboxylate has a molecular weight of 497.98 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7'-chloro-4'-methoxy-6',7-dimethyl-3',5-dioxo-4-phenylspiro[1,2,3,4,4a,6,7,8a-octahydroquinoline-8,2'-1-benzofuran]-2-carboxylate is sourced from PubChem (CID 123209220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).