4-triethylsilylbutyl 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate

C38H50O3Si — CID 154701859

IUPAC4-triethylsilylbutyl 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate
SMILESCC[Si](CC)(CC)CCCCOC(=O)c1ccc2cc(-c3ccc(OC)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChIInChI=1S/C38H50O3Si/c1-5-42(6-2,7-3)17-9-8-16-41-37(39)34-13-12-30-21-31(10-11-32(30)22-34)33-14-15-36(40-4)35(23-33)38-24-27-18-28(25-38)20-29(19-27)26-38/h10-15,21-23,27-29H,5-9,16-20,24-26H2,1-4H3
InChIKeySFZFYSMPUMPUSW-UHFFFAOYSA-N
MW582.90 g/mol
LogP10.43
Rot. Bonds12

About 4-triethylsilylbutyl 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate

4-triethylsilylbutyl 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate (PubChem CID 154701859) has the molecular formula C38H50O3Si and a molecular weight of 582.90 g/mol. Its IUPAC name is 4-triethylsilylbutyl 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate.

Molecular Properties

Compound Name4-triethylsilylbutyl 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate
PubChem CID154701859
Molecular FormulaC38H50O3Si
Molecular Weight582.90 g/mol
Exact Mass582.35
IUPAC Name4-triethylsilylbutyl 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate
SMILESCC[Si](CC)(CC)CCCCOC(=O)c1ccc2cc(-c3ccc(OC)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChIInChI=1S/C38H50O3Si/c1-5-42(6-2,7-3)17-9-8-16-41-37(39)34-13-12-30-21-31(10-11-32(30)22-34)33-14-15-36(40-4)35(23-33)38-24-27-18-28(25-38)20-29(19-27)26-38/h10-15,21-23,27-29H,5-9,16-20,24-26H2,1-4H3
InChIKeySFZFYSMPUMPUSW-UHFFFAOYSA-N
XLogP10.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.90
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 66755533
CID 66755533
lithium 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate
CID 23672375
6-[3-(3-ethyl-7-methyl-1-bicyclo[3.3.1]nonanyl)-4-methoxyphenyl]naphthalene-2-carboxylic acid
CID 126729098
S-methyl 6-[4-methoxy-3-(1-tricyclo[3.3.1.03,7]nonanyl)phenyl]naphthalene-2-carbothioate
CID 177352938
benzyl 6-[3-(1-adamantyl)-4-(2-methoxy-2-oxoethoxy)phenyl]naphthalene-2-carboxylate
CID 19429712
[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]-methoxymethanol
CID 167027695
ethene;methyl 6-[3-(1-adamantyl)-4-hydroxyphenyl]naphthalene-2-carboxylate
CID 143380631
(4-carbamoylphenyl) 3-(1-adamantyl)-4-methoxybenzoate
CID 19805174
1-[2-methoxy-5-(6-propan-2-ylnaphthalen-2-yl)phenyl]adamantane
CID 170407580
5-[[6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalen-2-yl]methyl]-1,3-thiazolidine-2,4-dione
CID 58765624
benzyl 6-[4-(3-acetyloxypropyl)-3-(1-adamantyl)phenyl]naphthalene-2-carboxylate
CID 19429711
6-[3-(3,5-dimethyl-1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate
CID 22560601

Frequently Asked Questions

What is the IUPAC name of 4-triethylsilylbutyl 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate?
The IUPAC name of 4-triethylsilylbutyl 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate (CID 154701859) is 4-triethylsilylbutyl 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate.
What is the SMILES notation for 4-triethylsilylbutyl 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate?
The canonical SMILES for 4-triethylsilylbutyl 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate is CC[Si](CC)(CC)CCCCOC(=O)c1ccc2cc(-c3ccc(OC)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1.
What is the InChIKey of 4-triethylsilylbutyl 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate?
The InChIKey is SFZFYSMPUMPUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50O3Si/c1-5-42(6-2,7-3)17-9-8-16-41-37(39)34-13-12-30-21-31(10-11-32(30)22-34)33-14-15-36(40-4)35(23-33)38-24-27-18-28(25-38)20-29(19-27)26-38/h10-15,21-23,27-29H,5-9,16-20,24-26H2,1-4H3.
What are the key properties of 4-triethylsilylbutyl 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate?
4-triethylsilylbutyl 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate has a molecular weight of 582.90 g/mol, XLogP of 10.43, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-triethylsilylbutyl 6-[3-(1-adamantyl)-4-methoxyphenyl]naphthalene-2-carboxylate is sourced from PubChem (CID 154701859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).