methyl 2-[3-[4-[[3-[2-chloro-4-[(1,1-dioxothian-4-yl)methoxy]phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate

C31H33ClO8S — CID 86301611

IUPACmethyl 2-[3-[4-[[3-[2-chloro-4-[(1,1-dioxothian-4-yl)methoxy]phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate
SMILESCOC(=O)COC1(c2ccc(OCc3cccc(-c4ccc(OCC5CCS(=O)(=O)CC5)cc4Cl)c3)cc2)COC1
InChIInChI=1S/C31H33ClO8S/c1-36-30(33)19-40-31(20-37-21-31)25-5-7-26(8-6-25)38-18-23-3-2-4-24(15-23)28-10-9-27(16-29(28)32)39-17-22-11-13-41(34,35)14-12-22/h2-10,15-16,22H,11-14,17-21H2,1H3
InChIKeyOVHSAXPHFBOEEQ-UHFFFAOYSA-N
MW601.12 g/mol
LogP5.20
Rot. Bonds11

About methyl 2-[3-[4-[[3-[2-chloro-4-[(1,1-dioxothian-4-yl)methoxy]phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate

methyl 2-[3-[4-[[3-[2-chloro-4-[(1,1-dioxothian-4-yl)methoxy]phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate (PubChem CID 86301611) has the molecular formula C31H33ClO8S and a molecular weight of 601.12 g/mol. Its IUPAC name is methyl 2-[3-[4-[[3-[2-chloro-4-[(1,1-dioxothian-4-yl)methoxy]phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[3-[4-[[3-[2-chloro-4-[(1,1-dioxothian-4-yl)methoxy]phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate
PubChem CID86301611
Molecular FormulaC31H33ClO8S
Molecular Weight601.12 g/mol
Exact Mass600.16
IUPAC Namemethyl 2-[3-[4-[[3-[2-chloro-4-[(1,1-dioxothian-4-yl)methoxy]phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate
SMILESCOC(=O)COC1(c2ccc(OCc3cccc(-c4ccc(OCC5CCS(=O)(=O)CC5)cc4Cl)c3)cc2)COC1
InChIInChI=1S/C31H33ClO8S/c1-36-30(33)19-40-31(20-37-21-31)25-5-7-26(8-6-25)38-18-23-3-2-4-24(15-23)28-10-9-27(16-29(28)32)39-17-22-11-13-41(34,35)14-12-22/h2-10,15-16,22H,11-14,17-21H2,1H3
InChIKeyOVHSAXPHFBOEEQ-UHFFFAOYSA-N
XLogP5.20
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.12
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-[[3-[2-chloro-4-[(1,1-dioxothian-4-yl)methoxy]phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate?
The IUPAC name of methyl 2-[3-[4-[[3-[2-chloro-4-[(1,1-dioxothian-4-yl)methoxy]phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate (CID 86301611) is methyl 2-[3-[4-[[3-[2-chloro-4-[(1,1-dioxothian-4-yl)methoxy]phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate.
What is the SMILES notation for methyl 2-[3-[4-[[3-[2-chloro-4-[(1,1-dioxothian-4-yl)methoxy]phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate?
The canonical SMILES for methyl 2-[3-[4-[[3-[2-chloro-4-[(1,1-dioxothian-4-yl)methoxy]phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate is COC(=O)COC1(c2ccc(OCc3cccc(-c4ccc(OCC5CCS(=O)(=O)CC5)cc4Cl)c3)cc2)COC1.
What is the InChIKey of methyl 2-[3-[4-[[3-[2-chloro-4-[(1,1-dioxothian-4-yl)methoxy]phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate?
The InChIKey is OVHSAXPHFBOEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClO8S/c1-36-30(33)19-40-31(20-37-21-31)25-5-7-26(8-6-25)38-18-23-3-2-4-24(15-23)28-10-9-27(16-29(28)32)39-17-22-11-13-41(34,35)14-12-22/h2-10,15-16,22H,11-14,17-21H2,1H3.
What are the key properties of methyl 2-[3-[4-[[3-[2-chloro-4-[(1,1-dioxothian-4-yl)methoxy]phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate?
methyl 2-[3-[4-[[3-[2-chloro-4-[(1,1-dioxothian-4-yl)methoxy]phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate has a molecular weight of 601.12 g/mol, XLogP of 5.20, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-[[3-[2-chloro-4-[(1,1-dioxothian-4-yl)methoxy]phenyl]phenyl]methoxy]phenyl]oxetan-3-yl]oxyacetate is sourced from PubChem (CID 86301611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).