1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]cyclopent-3-en-1-ol;4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]hepta-1,6-dien-4-ol

C52H70F2O6Si2 — CID 160745564

IUPAC1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]cyclopent-3-en-1-ol;4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]hepta-1,6-dien-4-ol
SMILESC=CCC(O)(CC=C)c1cc(CO[Si](C)(C)C(C)(C)C)ccc1-c1cc(OC)ccc1F.COc1ccc(F)c(-c2ccc(CO[Si](C)(C)C(C)(C)C)cc2C2(O)CC=CC2)c1
InChIInChI=1S/C27H37FO3Si.C25H33FO3Si/c1-9-15-27(29,16-10-2)24-17-20(19-31-32(7,8)26(3,4)5)11-13-22(24)23-18-21(30-6)12-14-25(23)28;1-24(2,3)30(5,6)29-17-18-9-11-20(21-16-19(28-4)10-12-23(21)26)22(15-18)25(27)13-7-8-14-25/h9-14,17-18,29H,1-2,15-16,19H2,3-8H3;7-12,15-16,27H,13-14,17H2,1-6H3
InChIKeyRWDMQEKEEREFKU-UHFFFAOYSA-N
MW885.29 g/mol
LogP13.92
Rot. Bonds16

About 1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]cyclopent-3-en-1-ol;4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]hepta-1,6-dien-4-ol

1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]cyclopent-3-en-1-ol;4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]hepta-1,6-dien-4-ol (PubChem CID 160745564) has the molecular formula C52H70F2O6Si2 and a molecular weight of 885.29 g/mol. Its IUPAC name is 1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]cyclopent-3-en-1-ol;4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]hepta-1,6-dien-4-ol.

Molecular Properties

Compound Name1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]cyclopent-3-en-1-ol;4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]hepta-1,6-dien-4-ol
PubChem CID160745564
Molecular FormulaC52H70F2O6Si2
Molecular Weight885.29 g/mol
Exact Mass884.47
IUPAC Name1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]cyclopent-3-en-1-ol;4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]hepta-1,6-dien-4-ol
SMILESC=CCC(O)(CC=C)c1cc(CO[Si](C)(C)C(C)(C)C)ccc1-c1cc(OC)ccc1F.COc1ccc(F)c(-c2ccc(CO[Si](C)(C)C(C)(C)C)cc2C2(O)CC=CC2)c1
InChIInChI=1S/C27H37FO3Si.C25H33FO3Si/c1-9-15-27(29,16-10-2)24-17-20(19-31-32(7,8)26(3,4)5)11-13-22(24)23-18-21(30-6)12-14-25(23)28;1-24(2,3)30(5,6)29-17-18-9-11-20(21-16-19(28-4)10-12-23(21)26)22(15-18)25(27)13-7-8-14-25/h9-14,17-18,29H,1-2,15-16,19H2,3-8H3;7-12,15-16,27H,13-14,17H2,1-6H3
InChIKeyRWDMQEKEEREFKU-UHFFFAOYSA-N
XLogP13.92
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.29
LogP ≤ 513.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]cyclopent-3-en-1-ol;4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]hepta-1,6-dien-4-ol with MolForge

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Related Compounds

tert-butyl-[[3-(3,3-dimethylbut-1-en-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-dimethylsilane;[3-(3,3-dimethylbut-1-en-2-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]methanol
CID 158180652
tert-butyl-[(2-fluoro-5-methoxyphenyl)methoxy]-dimethylsilane
CID 140698939
methyl 2-[(1R)-6-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate
CID 59590839
2-[4-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]acetic acid
CID 68632168
tert-butyl-[[4-(2,5-difluorophenyl)-3-[(1S)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-dimethylsilane;tert-butyl-[[4-(2,5-difluorophenyl)-3-[(1R)-1-methoxy-2,2-dimethylpropyl]phenyl]methoxy]-dimethylsilane;(1S)-1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,5-difluorophenyl)phenyl]-2,2-dimethylpropan-1-ol;(1R)-1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2,5-difluorophenyl)phenyl]-2,2-dimethylpropan-1-ol
CID 158062726
CID 161107965
CID 161107965
3-[2-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4-pyridinyl]propanoic acid;methyl 3-[2-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-4-pyridinyl]propanoate
CID 158233522
2-[(2R)-2-hydroxypent-4-en-2-yl]-4-methoxyphenol
CID 102252763
3-[3-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]phenyl]pentanoic acid
CID 74437751
1-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]-N-(3-methoxyphenyl)methanimine
CID 86728757
2-[(1R)-5-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid;2-[(1S)-5-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid;methyl 2-[(1R)-5-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate;methyl 2-[(1S)-5-[[3-tert-butyl-4-(2-fluoro-5-methoxyphenyl)phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]acetate
CID 160808415
4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,6-difluorobenzonitrile
CID 161218423

Frequently Asked Questions

What is the IUPAC name of 1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]cyclopent-3-en-1-ol;4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]hepta-1,6-dien-4-ol?
The IUPAC name of 1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]cyclopent-3-en-1-ol;4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]hepta-1,6-dien-4-ol (CID 160745564) is 1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]cyclopent-3-en-1-ol;4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]hepta-1,6-dien-4-ol.
What is the SMILES notation for 1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]cyclopent-3-en-1-ol;4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]hepta-1,6-dien-4-ol?
The canonical SMILES for 1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]cyclopent-3-en-1-ol;4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]hepta-1,6-dien-4-ol is C=CCC(O)(CC=C)c1cc(CO[Si](C)(C)C(C)(C)C)ccc1-c1cc(OC)ccc1F.COc1ccc(F)c(-c2ccc(CO[Si](C)(C)C(C)(C)C)cc2C2(O)CC=CC2)c1.
What is the InChIKey of 1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]cyclopent-3-en-1-ol;4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]hepta-1,6-dien-4-ol?
The InChIKey is RWDMQEKEEREFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FO3Si.C25H33FO3Si/c1-9-15-27(29,16-10-2)24-17-20(19-31-32(7,8)26(3,4)5)11-13-22(24)23-18-21(30-6)12-14-25(23)28;1-24(2,3)30(5,6)29-17-18-9-11-20(21-16-19(28-4)10-12-23(21)26)22(15-18)25(27)13-7-8-14-25/h9-14,17-18,29H,1-2,15-16,19H2,3-8H3;7-12,15-16,27H,13-14,17H2,1-6H3.
What are the key properties of 1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]cyclopent-3-en-1-ol;4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]hepta-1,6-dien-4-ol?
1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]cyclopent-3-en-1-ol;4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]hepta-1,6-dien-4-ol has a molecular weight of 885.29 g/mol, XLogP of 13.92, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]cyclopent-3-en-1-ol;4-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(2-fluoro-5-methoxyphenyl)phenyl]hepta-1,6-dien-4-ol is sourced from PubChem (CID 160745564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).