(E)-1,3-bis[4-[3,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]pentoxy]phenyl]prop-2-en-1-one

C53H96O7Si4 — CID 151765433

IUPAC(E)-1,3-bis[4-[3,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]pentoxy]phenyl]prop-2-en-1-one
SMILESCCC(CCOc1ccc(/C=C/C(=O)c2ccc(OCCC(CC)(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)cc2)cc1)(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C53H96O7Si4/c1-23-52(39-57-61(15,16)48(3,4)5,40-58-62(17,18)49(6,7)8)35-37-55-45-30-25-43(26-31-45)27-34-47(54)44-28-32-46(33-29-44)56-38-36-53(24-2,41-59-63(19,20)50(9,10)11)42-60-64(21,22)51(12,13)14/h25-34H,23-24,35-42H2,1-22H3/b34-27+
InChIKeyRRLWHHSOOGNINI-DNGXXSEMSA-N
MW957.69 g/mol
LogP16.00
Rot. Bonds25

About (E)-1,3-bis[4-[3,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]pentoxy]phenyl]prop-2-en-1-one

(E)-1,3-bis[4-[3,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]pentoxy]phenyl]prop-2-en-1-one (PubChem CID 151765433) has the molecular formula C53H96O7Si4 and a molecular weight of 957.69 g/mol. Its IUPAC name is (E)-1,3-bis[4-[3,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]pentoxy]phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1,3-bis[4-[3,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]pentoxy]phenyl]prop-2-en-1-one
PubChem CID151765433
Molecular FormulaC53H96O7Si4
Molecular Weight957.69 g/mol
Exact Mass956.62
IUPAC Name(E)-1,3-bis[4-[3,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]pentoxy]phenyl]prop-2-en-1-one
SMILESCCC(CCOc1ccc(/C=C/C(=O)c2ccc(OCCC(CC)(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)cc2)cc1)(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C53H96O7Si4/c1-23-52(39-57-61(15,16)48(3,4)5,40-58-62(17,18)49(6,7)8)35-37-55-45-30-25-43(26-31-45)27-34-47(54)44-28-32-46(33-29-44)56-38-36-53(24-2,41-59-63(19,20)50(9,10)11)42-60-64(21,22)51(12,13)14/h25-34H,23-24,35-42H2,1-22H3/b34-27+
InChIKeyRRLWHHSOOGNINI-DNGXXSEMSA-N
XLogP16.00
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.69
LogP ≤ 516.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
(E)-1-(4-methylphenyl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 22971976
4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 71347268
(E)-1,3-bis[4-(2-chloroethoxy)phenyl]prop-2-en-1-one
CID 6053420
1,3-bis[4-(2-chloroethoxy)phenyl]prop-2-en-1-one
CID 2751350
4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]benzoate
CID 8828157
2-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]phenoxy]acetic acid
CID 9447721
[4-[(E)-3-(4-octoxyphenyl)prop-2-enoyl]phenyl] 4-tetradecoxybenzoate
CID 177385649
(E)-3-(4-tert-butylphenyl)-1-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-en-1-one
CID 129017227
3-(4-methylphenyl)-1-(4-octadecoxyphenyl)prop-2-en-1-one
CID 70379262
(E)-1-(4-aminophenyl)-3-(4-pentoxyphenyl)prop-2-en-1-one
CID 18795152
2-[4-[(E)-3-(4-propoxyphenyl)prop-2-enoyl]phenoxy]acetate
CID 9447720

Frequently Asked Questions

What is the IUPAC name of (E)-1,3-bis[4-[3,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]pentoxy]phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1,3-bis[4-[3,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]pentoxy]phenyl]prop-2-en-1-one (CID 151765433) is (E)-1,3-bis[4-[3,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]pentoxy]phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1,3-bis[4-[3,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]pentoxy]phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1,3-bis[4-[3,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]pentoxy]phenyl]prop-2-en-1-one is CCC(CCOc1ccc(/C=C/C(=O)c2ccc(OCCC(CC)(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C)cc2)cc1)(CO[Si](C)(C)C(C)(C)C)CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of (E)-1,3-bis[4-[3,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]pentoxy]phenyl]prop-2-en-1-one?
The InChIKey is RRLWHHSOOGNINI-DNGXXSEMSA-N. The full InChI is InChI=1S/C53H96O7Si4/c1-23-52(39-57-61(15,16)48(3,4)5,40-58-62(17,18)49(6,7)8)35-37-55-45-30-25-43(26-31-45)27-34-47(54)44-28-32-46(33-29-44)56-38-36-53(24-2,41-59-63(19,20)50(9,10)11)42-60-64(21,22)51(12,13)14/h25-34H,23-24,35-42H2,1-22H3/b34-27+.
What are the key properties of (E)-1,3-bis[4-[3,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]pentoxy]phenyl]prop-2-en-1-one?
(E)-1,3-bis[4-[3,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]pentoxy]phenyl]prop-2-en-1-one has a molecular weight of 957.69 g/mol, XLogP of 16.00, 25 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,3-bis[4-[3,3-bis[[tert-butyl(dimethyl)silyl]oxymethyl]pentoxy]phenyl]prop-2-en-1-one is sourced from PubChem (CID 151765433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).