tetramethyl 6'-[2-(4-fluorophenoxy)acetyl]-8'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate

C33H30FNO11S3 — CID 124599525

IUPACtetramethyl 6'-[2-(4-fluorophenoxy)acetyl]-8'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2ccc(OC)cc2N(C(=O)COc2ccc(F)cc2)C1(C)C
InChIInChI=1S/C33H30FNO11S3/c1-32(2)27-22(19-13-12-18(41-3)14-20(19)35(32)21(36)15-46-17-10-8-16(34)9-11-17)33(23(28(37)42-4)24(47-27)29(38)43-5)48-25(30(39)44-6)26(49-33)31(40)45-7/h8-14H,15H2,1-7H3
InChIKeyRUCSTNYGWRMEIS-UHFFFAOYSA-N
MW731.80 g/mol
LogP4.83
Rot. Bonds8

About tetramethyl 6'-[2-(4-fluorophenoxy)acetyl]-8'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate

tetramethyl 6'-[2-(4-fluorophenoxy)acetyl]-8'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (PubChem CID 124599525) has the molecular formula C33H30FNO11S3 and a molecular weight of 731.80 g/mol. Its IUPAC name is tetramethyl 6'-[2-(4-fluorophenoxy)acetyl]-8'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl 6'-[2-(4-fluorophenoxy)acetyl]-8'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
PubChem CID124599525
Molecular FormulaC33H30FNO11S3
Molecular Weight731.80 g/mol
Exact Mass731.10
IUPAC Nametetramethyl 6'-[2-(4-fluorophenoxy)acetyl]-8'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2ccc(OC)cc2N(C(=O)COc2ccc(F)cc2)C1(C)C
InChIInChI=1S/C33H30FNO11S3/c1-32(2)27-22(19-13-12-18(41-3)14-20(19)35(32)21(36)15-46-17-10-8-16(34)9-11-17)33(23(28(37)42-4)24(47-27)29(38)43-5)48-25(30(39)44-6)26(49-33)31(40)45-7/h8-14H,15H2,1-7H3
InChIKeyRUCSTNYGWRMEIS-UHFFFAOYSA-N
XLogP4.83
TPSA143.97 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.80
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tetramethyl 6'-[2-(4-fluorophenoxy)acetyl]-8'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetramethyl 6'-[2-(4-fluorophenoxy)acetyl]-8'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The IUPAC name of tetramethyl 6'-[2-(4-fluorophenoxy)acetyl]-8'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate (CID 124599525) is tetramethyl 6'-[2-(4-fluorophenoxy)acetyl]-8'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate.
What is the SMILES notation for tetramethyl 6'-[2-(4-fluorophenoxy)acetyl]-8'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The canonical SMILES for tetramethyl 6'-[2-(4-fluorophenoxy)acetyl]-8'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate is COC(=O)C1=C(C(=O)OC)SC2(S1)C(C(=O)OC)=C(C(=O)OC)SC1=C2c2ccc(OC)cc2N(C(=O)COc2ccc(F)cc2)C1(C)C.
What is the InChIKey of tetramethyl 6'-[2-(4-fluorophenoxy)acetyl]-8'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
The InChIKey is RUCSTNYGWRMEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30FNO11S3/c1-32(2)27-22(19-13-12-18(41-3)14-20(19)35(32)21(36)15-46-17-10-8-16(34)9-11-17)33(23(28(37)42-4)24(47-27)29(38)43-5)48-25(30(39)44-6)26(49-33)31(40)45-7/h8-14H,15H2,1-7H3.
What are the key properties of tetramethyl 6'-[2-(4-fluorophenoxy)acetyl]-8'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate?
tetramethyl 6'-[2-(4-fluorophenoxy)acetyl]-8'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate has a molecular weight of 731.80 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl 6'-[2-(4-fluorophenoxy)acetyl]-8'-methoxy-5',5'-dimethylspiro[1,3-dithiole-2,1'-thiopyrano[2,3-c]quinoline]-2',3',4,5-tetracarboxylate is sourced from PubChem (CID 124599525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).