[4-[4-[2-(2,2-dioxo-1,3,2-dioxathian-5-yl)ethyl]phenyl]phenyl] 2-methylprop-2-enoate

C21H22O6S — CID 135255829

IUPAC[4-[4-[2-(2,2-dioxo-1,3,2-dioxathian-5-yl)ethyl]phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(CCC3COS(=O)(=O)OC3)cc2)cc1
InChIInChI=1S/C21H22O6S/c1-15(2)21(22)27-20-11-9-19(10-12-20)18-7-5-16(6-8-18)3-4-17-13-25-28(23,24)26-14-17/h5-12,17H,1,3-4,13-14H2,2H3
InChIKeyBZLSETOOBUKFBK-UHFFFAOYSA-N
MW402.47 g/mol
LogP3.68
Rot. Bonds6

About [4-[4-[2-(2,2-dioxo-1,3,2-dioxathian-5-yl)ethyl]phenyl]phenyl] 2-methylprop-2-enoate

[4-[4-[2-(2,2-dioxo-1,3,2-dioxathian-5-yl)ethyl]phenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 135255829) has the molecular formula C21H22O6S and a molecular weight of 402.47 g/mol. Its IUPAC name is [4-[4-[2-(2,2-dioxo-1,3,2-dioxathian-5-yl)ethyl]phenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[4-[2-(2,2-dioxo-1,3,2-dioxathian-5-yl)ethyl]phenyl]phenyl] 2-methylprop-2-enoate
PubChem CID135255829
Molecular FormulaC21H22O6S
Molecular Weight402.47 g/mol
Exact Mass402.11
IUPAC Name[4-[4-[2-(2,2-dioxo-1,3,2-dioxathian-5-yl)ethyl]phenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(CCC3COS(=O)(=O)OC3)cc2)cc1
InChIInChI=1S/C21H22O6S/c1-15(2)21(22)27-20-11-9-19(10-12-20)18-7-5-16(6-8-18)3-4-17-13-25-28(23,24)26-14-17/h5-12,17H,1,3-4,13-14H2,2H3
InChIKeyBZLSETOOBUKFBK-UHFFFAOYSA-N
XLogP3.68
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-(2,2-dioxo-1,3,2-dioxathian-5-yl)ethyl]phenyl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[4-[2-(2,2-dioxo-1,3,2-dioxathian-5-yl)ethyl]phenyl]phenyl] 2-methylprop-2-enoate (CID 135255829) is [4-[4-[2-(2,2-dioxo-1,3,2-dioxathian-5-yl)ethyl]phenyl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[4-[2-(2,2-dioxo-1,3,2-dioxathian-5-yl)ethyl]phenyl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[4-[2-(2,2-dioxo-1,3,2-dioxathian-5-yl)ethyl]phenyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2ccc(CCC3COS(=O)(=O)OC3)cc2)cc1.
What is the InChIKey of [4-[4-[2-(2,2-dioxo-1,3,2-dioxathian-5-yl)ethyl]phenyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is BZLSETOOBUKFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O6S/c1-15(2)21(22)27-20-11-9-19(10-12-20)18-7-5-16(6-8-18)3-4-17-13-25-28(23,24)26-14-17/h5-12,17H,1,3-4,13-14H2,2H3.
What are the key properties of [4-[4-[2-(2,2-dioxo-1,3,2-dioxathian-5-yl)ethyl]phenyl]phenyl] 2-methylprop-2-enoate?
[4-[4-[2-(2,2-dioxo-1,3,2-dioxathian-5-yl)ethyl]phenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 402.47 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-(2,2-dioxo-1,3,2-dioxathian-5-yl)ethyl]phenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 135255829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).