methyl 8-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)-6,6-dimethyl-3-propan-2-yl-7,8-dihydro-5H-naphthalene-2-carboxylate

C29H41FO3Si — CID 10939832

IUPACmethyl 8-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)-6,6-dimethyl-3-propan-2-yl-7,8-dihydro-5H-naphthalene-2-carboxylate
SMILESCOC(=O)c1c(C(C)C)cc2c(c1-c1ccc(F)cc1)C(O[Si](C)(C)C(C)(C)C)CC(C)(C)C2
InChIInChI=1S/C29H41FO3Si/c1-18(2)22-15-20-16-29(6,7)17-23(33-34(9,10)28(3,4)5)24(20)25(26(22)27(31)32-8)19-11-13-21(30)14-12-19/h11-15,18,23H,16-17H2,1-10H3
InChIKeyHKLZUYDHKCGHBD-UHFFFAOYSA-N
MW484.73 g/mol
LogP8.44
Rot. Bonds5

About methyl 8-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)-6,6-dimethyl-3-propan-2-yl-7,8-dihydro-5H-naphthalene-2-carboxylate

methyl 8-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)-6,6-dimethyl-3-propan-2-yl-7,8-dihydro-5H-naphthalene-2-carboxylate (PubChem CID 10939832) has the molecular formula C29H41FO3Si and a molecular weight of 484.73 g/mol. Its IUPAC name is methyl 8-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)-6,6-dimethyl-3-propan-2-yl-7,8-dihydro-5H-naphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 8-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)-6,6-dimethyl-3-propan-2-yl-7,8-dihydro-5H-naphthalene-2-carboxylate
PubChem CID10939832
Molecular FormulaC29H41FO3Si
Molecular Weight484.73 g/mol
Exact Mass484.28
IUPAC Namemethyl 8-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)-6,6-dimethyl-3-propan-2-yl-7,8-dihydro-5H-naphthalene-2-carboxylate
SMILESCOC(=O)c1c(C(C)C)cc2c(c1-c1ccc(F)cc1)C(O[Si](C)(C)C(C)(C)C)CC(C)(C)C2
InChIInChI=1S/C29H41FO3Si/c1-18(2)22-15-20-16-29(6,7)17-23(33-34(9,10)28(3,4)5)24(20)25(26(22)27(31)32-8)19-11-13-21(30)14-12-19/h11-15,18,23H,16-17H2,1-10H3
InChIKeyHKLZUYDHKCGHBD-UHFFFAOYSA-N
XLogP8.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.73
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 8-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)-6,6-dimethyl-3-propan-2-yl-7,8-dihydro-5H-naphthalene-2-carboxylate?
The IUPAC name of methyl 8-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)-6,6-dimethyl-3-propan-2-yl-7,8-dihydro-5H-naphthalene-2-carboxylate (CID 10939832) is methyl 8-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)-6,6-dimethyl-3-propan-2-yl-7,8-dihydro-5H-naphthalene-2-carboxylate.
What is the SMILES notation for methyl 8-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)-6,6-dimethyl-3-propan-2-yl-7,8-dihydro-5H-naphthalene-2-carboxylate?
The canonical SMILES for methyl 8-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)-6,6-dimethyl-3-propan-2-yl-7,8-dihydro-5H-naphthalene-2-carboxylate is COC(=O)c1c(C(C)C)cc2c(c1-c1ccc(F)cc1)C(O[Si](C)(C)C(C)(C)C)CC(C)(C)C2.
What is the InChIKey of methyl 8-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)-6,6-dimethyl-3-propan-2-yl-7,8-dihydro-5H-naphthalene-2-carboxylate?
The InChIKey is HKLZUYDHKCGHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41FO3Si/c1-18(2)22-15-20-16-29(6,7)17-23(33-34(9,10)28(3,4)5)24(20)25(26(22)27(31)32-8)19-11-13-21(30)14-12-19/h11-15,18,23H,16-17H2,1-10H3.
What are the key properties of methyl 8-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)-6,6-dimethyl-3-propan-2-yl-7,8-dihydro-5H-naphthalene-2-carboxylate?
methyl 8-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)-6,6-dimethyl-3-propan-2-yl-7,8-dihydro-5H-naphthalene-2-carboxylate has a molecular weight of 484.73 g/mol, XLogP of 8.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[tert-butyl(dimethyl)silyl]oxy-1-(4-fluorophenyl)-6,6-dimethyl-3-propan-2-yl-7,8-dihydro-5H-naphthalene-2-carboxylate is sourced from PubChem (CID 10939832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).