[5-[4-[4-[butyl(dimethyl)silyl]phenyl]phenyl]-2-[(2,6-dioxooxan-4-yl)methoxy]-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate

C40H46O8Si — CID 153277017

IUPAC[5-[4-[4-[butyl(dimethyl)silyl]phenyl]phenyl]-2-[(2,6-dioxooxan-4-yl)methoxy]-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1cc(-c2ccc(-c3ccc([Si](C)(C)CCCC)cc3)cc2)cc(COC(=O)C(=C)C)c1OCC1CC(=O)OC(=O)C1
InChIInChI=1S/C40H46O8Si/c1-8-9-18-49(6,7)35-16-14-30(15-17-35)29-10-12-31(13-11-29)32-21-33(24-46-39(43)26(2)3)38(34(22-32)25-47-40(44)27(4)5)45-23-28-19-36(41)48-37(42)20-28/h10-17,21-22,28H,2,4,8-9,18-20,23-25H2,1,3,5-7H3
InChIKeySNGUQOOQDBITAN-UHFFFAOYSA-N
MW682.89 g/mol
LogP7.83
Rot. Bonds15

About [5-[4-[4-[butyl(dimethyl)silyl]phenyl]phenyl]-2-[(2,6-dioxooxan-4-yl)methoxy]-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate

[5-[4-[4-[butyl(dimethyl)silyl]phenyl]phenyl]-2-[(2,6-dioxooxan-4-yl)methoxy]-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate (PubChem CID 153277017) has the molecular formula C40H46O8Si and a molecular weight of 682.89 g/mol. Its IUPAC name is [5-[4-[4-[butyl(dimethyl)silyl]phenyl]phenyl]-2-[(2,6-dioxooxan-4-yl)methoxy]-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[5-[4-[4-[butyl(dimethyl)silyl]phenyl]phenyl]-2-[(2,6-dioxooxan-4-yl)methoxy]-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate
PubChem CID153277017
Molecular FormulaC40H46O8Si
Molecular Weight682.89 g/mol
Exact Mass682.30
IUPAC Name[5-[4-[4-[butyl(dimethyl)silyl]phenyl]phenyl]-2-[(2,6-dioxooxan-4-yl)methoxy]-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1cc(-c2ccc(-c3ccc([Si](C)(C)CCCC)cc3)cc2)cc(COC(=O)C(=C)C)c1OCC1CC(=O)OC(=O)C1
InChIInChI=1S/C40H46O8Si/c1-8-9-18-49(6,7)35-16-14-30(15-17-35)29-10-12-31(13-11-29)32-21-33(24-46-39(43)26(2)3)38(34(22-32)25-47-40(44)27(4)5)45-23-28-19-36(41)48-37(42)20-28/h10-17,21-22,28H,2,4,8-9,18-20,23-25H2,1,3,5-7H3
InChIKeySNGUQOOQDBITAN-UHFFFAOYSA-N
XLogP7.83
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.89
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[4-[4-[butyl(dimethyl)silyl]phenyl]phenyl]-2-[(2,6-dioxooxan-4-yl)methoxy]-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate?
The IUPAC name of [5-[4-[4-[butyl(dimethyl)silyl]phenyl]phenyl]-2-[(2,6-dioxooxan-4-yl)methoxy]-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate (CID 153277017) is [5-[4-[4-[butyl(dimethyl)silyl]phenyl]phenyl]-2-[(2,6-dioxooxan-4-yl)methoxy]-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [5-[4-[4-[butyl(dimethyl)silyl]phenyl]phenyl]-2-[(2,6-dioxooxan-4-yl)methoxy]-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [5-[4-[4-[butyl(dimethyl)silyl]phenyl]phenyl]-2-[(2,6-dioxooxan-4-yl)methoxy]-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCc1cc(-c2ccc(-c3ccc([Si](C)(C)CCCC)cc3)cc2)cc(COC(=O)C(=C)C)c1OCC1CC(=O)OC(=O)C1.
What is the InChIKey of [5-[4-[4-[butyl(dimethyl)silyl]phenyl]phenyl]-2-[(2,6-dioxooxan-4-yl)methoxy]-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate?
The InChIKey is SNGUQOOQDBITAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46O8Si/c1-8-9-18-49(6,7)35-16-14-30(15-17-35)29-10-12-31(13-11-29)32-21-33(24-46-39(43)26(2)3)38(34(22-32)25-47-40(44)27(4)5)45-23-28-19-36(41)48-37(42)20-28/h10-17,21-22,28H,2,4,8-9,18-20,23-25H2,1,3,5-7H3.
What are the key properties of [5-[4-[4-[butyl(dimethyl)silyl]phenyl]phenyl]-2-[(2,6-dioxooxan-4-yl)methoxy]-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate?
[5-[4-[4-[butyl(dimethyl)silyl]phenyl]phenyl]-2-[(2,6-dioxooxan-4-yl)methoxy]-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate has a molecular weight of 682.89 g/mol, XLogP of 7.83, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[4-[butyl(dimethyl)silyl]phenyl]phenyl]-2-[(2,6-dioxooxan-4-yl)methoxy]-3-(2-methylprop-2-enoyloxymethyl)phenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 153277017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).