4-O-[7-[4-(4-methoxyphenoxy)carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-(4-methoxyphenyl) cyclohexane-1,4-dicarboxylate

C37H37NO10S — CID 153465446

IUPAC4-O-[7-[4-(4-methoxyphenoxy)carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-(4-methoxyphenyl) cyclohexane-1,4-dicarboxylate
SMILESCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(OC)cc5)CC4)c4scnc34)CC2)cc1
InChIInChI=1S/C37H37NO10S/c1-43-26-11-15-28(16-12-26)45-34(39)22-3-7-24(8-4-22)36(41)47-30-19-20-31(33-32(30)38-21-49-33)48-37(42)25-9-5-23(6-10-25)35(40)46-29-17-13-27(44-2)14-18-29/h11-25H,3-10H2,1-2H3
InChIKeyRMRYRMRHSFXURY-UHFFFAOYSA-N
MW687.77 g/mol
LogP6.95
Rot. Bonds10

About 4-O-[7-[4-(4-methoxyphenoxy)carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-(4-methoxyphenyl) cyclohexane-1,4-dicarboxylate

4-O-[7-[4-(4-methoxyphenoxy)carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-(4-methoxyphenyl) cyclohexane-1,4-dicarboxylate (PubChem CID 153465446) has the molecular formula C37H37NO10S and a molecular weight of 687.77 g/mol. Its IUPAC name is 4-O-[7-[4-(4-methoxyphenoxy)carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-(4-methoxyphenyl) cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-[7-[4-(4-methoxyphenoxy)carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-(4-methoxyphenyl) cyclohexane-1,4-dicarboxylate
PubChem CID153465446
Molecular FormulaC37H37NO10S
Molecular Weight687.77 g/mol
Exact Mass687.21
IUPAC Name4-O-[7-[4-(4-methoxyphenoxy)carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-(4-methoxyphenyl) cyclohexane-1,4-dicarboxylate
SMILESCOc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(OC)cc5)CC4)c4scnc34)CC2)cc1
InChIInChI=1S/C37H37NO10S/c1-43-26-11-15-28(16-12-26)45-34(39)22-3-7-24(8-4-22)36(41)47-30-19-20-31(33-32(30)38-21-49-33)48-37(42)25-9-5-23(6-10-25)35(40)46-29-17-13-27(44-2)14-18-29/h11-25H,3-10H2,1-2H3
InChIKeyRMRYRMRHSFXURY-UHFFFAOYSA-N
XLogP6.95
TPSA136.55 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500687.77
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-O-[7-[4-(4-methoxyphenoxy)carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-(4-methoxyphenyl) cyclohexane-1,4-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-O-[7-[4-(4-methoxyphenoxy)carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-(4-methoxyphenyl) cyclohexane-1,4-dicarboxylate?
The IUPAC name of 4-O-[7-[4-(4-methoxyphenoxy)carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-(4-methoxyphenyl) cyclohexane-1,4-dicarboxylate (CID 153465446) is 4-O-[7-[4-(4-methoxyphenoxy)carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-(4-methoxyphenyl) cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 4-O-[7-[4-(4-methoxyphenoxy)carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-(4-methoxyphenyl) cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 4-O-[7-[4-(4-methoxyphenoxy)carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-(4-methoxyphenyl) cyclohexane-1,4-dicarboxylate is COc1ccc(OC(=O)C2CCC(C(=O)Oc3ccc(OC(=O)C4CCC(C(=O)Oc5ccc(OC)cc5)CC4)c4scnc34)CC2)cc1.
What is the InChIKey of 4-O-[7-[4-(4-methoxyphenoxy)carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-(4-methoxyphenyl) cyclohexane-1,4-dicarboxylate?
The InChIKey is RMRYRMRHSFXURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37NO10S/c1-43-26-11-15-28(16-12-26)45-34(39)22-3-7-24(8-4-22)36(41)47-30-19-20-31(33-32(30)38-21-49-33)48-37(42)25-9-5-23(6-10-25)35(40)46-29-17-13-27(44-2)14-18-29/h11-25H,3-10H2,1-2H3.
What are the key properties of 4-O-[7-[4-(4-methoxyphenoxy)carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-(4-methoxyphenyl) cyclohexane-1,4-dicarboxylate?
4-O-[7-[4-(4-methoxyphenoxy)carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-(4-methoxyphenyl) cyclohexane-1,4-dicarboxylate has a molecular weight of 687.77 g/mol, XLogP of 6.95, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[7-[4-(4-methoxyphenoxy)carbonylcyclohexanecarbonyl]oxy-1,3-benzothiazol-4-yl] 1-O-(4-methoxyphenyl) cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 153465446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).