[3-methoxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] acetate

C24H32O3Si — CID 163223020

IUPAC[3-methoxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] acetate
SMILESCOc1cc(OC(C)=O)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)cccc2c1
InChIInChI=1S/C24H32O3Si/c1-16(2)28(17(3)4,18(5)6)13-12-20-10-9-11-21-14-22(26-8)15-23(24(20)21)27-19(7)25/h9-11,14-18H,1-8H3
InChIKeyXTHMRQWKLZKMQH-UHFFFAOYSA-N
MW396.60 g/mol
LogP6.34
Rot. Bonds5

About [3-methoxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] acetate

[3-methoxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] acetate (PubChem CID 163223020) has the molecular formula C24H32O3Si and a molecular weight of 396.60 g/mol. Its IUPAC name is [3-methoxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[3-methoxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] acetate
PubChem CID163223020
Molecular FormulaC24H32O3Si
Molecular Weight396.60 g/mol
Exact Mass396.21
IUPAC Name[3-methoxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] acetate
SMILESCOc1cc(OC(C)=O)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)cccc2c1
InChIInChI=1S/C24H32O3Si/c1-16(2)28(17(3)4,18(5)6)13-12-20-10-9-11-21-14-22(26-8)15-23(24(20)21)27-19(7)25/h9-11,14-18H,1-8H3
InChIKeyXTHMRQWKLZKMQH-UHFFFAOYSA-N
XLogP6.34
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.60
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-ol
CID 174110724
(6-methoxynaphthalen-1-yl) acetate
CID 11424471
[2-[2-tri(propan-2-yl)silylethynyl]-3-pyridinyl] acetate
CID 171692295
2-(5-methoxy-1H-indol-7-yl)ethynyl-tri(propan-2-yl)silane
CID 177394788
[4-methoxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]boronic acid
CID 166095774
2-phenoxy-6-[2-tri(propan-2-yl)silylethynyl]benzoic acid
CID 177453222
5-methoxy-N-methyl-2-[2-tri(propan-2-yl)silylethynyl]aniline
CID 175524097
CID 25108059
CID 25108059
[4-acetyloxy-5-(2-aminoethyl)naphthalen-2-yl] acetate
CID 54271658
tri(propan-2-yl)-[2-[5-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]ethynyl]silane
CID 169050439
tri(propan-2-yl)-[2-[8-[8-[8-[2-tri(propan-2-yl)silylethynyl]anthracen-1-yl]anthracen-1-yl]anthracen-1-yl]ethynyl]silane
CID 101376385
2-(2,6-dimethoxynaphthalen-1-yl)ethynyl-tri(propan-2-yl)silane
CID 169050369

Frequently Asked Questions

What is the IUPAC name of [3-methoxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] acetate?
The IUPAC name of [3-methoxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] acetate (CID 163223020) is [3-methoxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] acetate.
What is the SMILES notation for [3-methoxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] acetate?
The canonical SMILES for [3-methoxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] acetate is COc1cc(OC(C)=O)c2c(C#C[Si](C(C)C)(C(C)C)C(C)C)cccc2c1.
What is the InChIKey of [3-methoxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] acetate?
The InChIKey is XTHMRQWKLZKMQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O3Si/c1-16(2)28(17(3)4,18(5)6)13-12-20-10-9-11-21-14-22(26-8)15-23(24(20)21)27-19(7)25/h9-11,14-18H,1-8H3.
What are the key properties of [3-methoxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] acetate?
[3-methoxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] acetate has a molecular weight of 396.60 g/mol, XLogP of 6.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methoxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] acetate is sourced from PubChem (CID 163223020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).