2-phenoxy-6-[2-tri(propan-2-yl)silylethynyl]benzoic acid

C24H30O3Si — CID 177453222

IUPAC2-phenoxy-6-[2-tri(propan-2-yl)silylethynyl]benzoic acid
SMILESCC(C)[Si](C#Cc1cccc(Oc2ccccc2)c1C(=O)O)(C(C)C)C(C)C
InChIInChI=1S/C24H30O3Si/c1-17(2)28(18(3)4,19(5)6)16-15-20-11-10-14-22(23(20)24(25)26)27-21-12-8-7-9-13-21/h7-14,17-19H,1-6H3,(H,25,26)
InChIKeyLQNRUSVNTFOJHM-UHFFFAOYSA-N
MW394.59 g/mol
LogP6.75
Rot. Bonds6

About 2-phenoxy-6-[2-tri(propan-2-yl)silylethynyl]benzoic acid

2-phenoxy-6-[2-tri(propan-2-yl)silylethynyl]benzoic acid (PubChem CID 177453222) has the molecular formula C24H30O3Si and a molecular weight of 394.59 g/mol. Its IUPAC name is 2-phenoxy-6-[2-tri(propan-2-yl)silylethynyl]benzoic acid.

Molecular Properties

Compound Name2-phenoxy-6-[2-tri(propan-2-yl)silylethynyl]benzoic acid
PubChem CID177453222
Molecular FormulaC24H30O3Si
Molecular Weight394.59 g/mol
Exact Mass394.20
IUPAC Name2-phenoxy-6-[2-tri(propan-2-yl)silylethynyl]benzoic acid
SMILESCC(C)[Si](C#Cc1cccc(Oc2ccccc2)c1C(=O)O)(C(C)C)C(C)C
InChIInChI=1S/C24H30O3Si/c1-17(2)28(18(3)4,19(5)6)16-15-20-11-10-14-22(23(20)24(25)26)27-21-12-8-7-9-13-21/h7-14,17-19H,1-6H3,(H,25,26)
InChIKeyLQNRUSVNTFOJHM-UHFFFAOYSA-N
XLogP6.75
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.59
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-phenoxy-6-[2-tri(propan-2-yl)silylethynyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-iodo-6-phenoxybenzoic acid
CID 139966933
2-phenoxybenzoic acid;propan-2-ol
CID 159883753
3-[2-[2-[2-(2,3-dicarboxyphenoxy)phenyl]ethynyl]phenoxy]phthalic acid
CID 22156364
2-fluoro-6-phenoxybenzoyl chloride
CID 156864797
2-methoxy-6-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169487139
[4-methoxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]boronic acid
CID 166095774
2-methoxy-6-(4-methoxy-4-oxobut-1-ynyl)benzoic acid
CID 170470065
2-(4-bromobut-1-ynyl)-6-methoxybenzoic acid
CID 170466678
2,6-bis(3-aminophenoxy)benzoic acid
CID 154115522
2-(4-chlorophenoxy)-6-methylbenzoic acid
CID 53418754
[4-fluoro-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] trifluoromethanesulfonate
CID 174156546
2-(4-butan-2-ylphenoxy)-6-chlorobenzoic acid
CID 107665757

Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-6-[2-tri(propan-2-yl)silylethynyl]benzoic acid?
The IUPAC name of 2-phenoxy-6-[2-tri(propan-2-yl)silylethynyl]benzoic acid (CID 177453222) is 2-phenoxy-6-[2-tri(propan-2-yl)silylethynyl]benzoic acid.
What is the SMILES notation for 2-phenoxy-6-[2-tri(propan-2-yl)silylethynyl]benzoic acid?
The canonical SMILES for 2-phenoxy-6-[2-tri(propan-2-yl)silylethynyl]benzoic acid is CC(C)[Si](C#Cc1cccc(Oc2ccccc2)c1C(=O)O)(C(C)C)C(C)C.
What is the InChIKey of 2-phenoxy-6-[2-tri(propan-2-yl)silylethynyl]benzoic acid?
The InChIKey is LQNRUSVNTFOJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O3Si/c1-17(2)28(18(3)4,19(5)6)16-15-20-11-10-14-22(23(20)24(25)26)27-21-12-8-7-9-13-21/h7-14,17-19H,1-6H3,(H,25,26).
What are the key properties of 2-phenoxy-6-[2-tri(propan-2-yl)silylethynyl]benzoic acid?
2-phenoxy-6-[2-tri(propan-2-yl)silylethynyl]benzoic acid has a molecular weight of 394.59 g/mol, XLogP of 6.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-6-[2-tri(propan-2-yl)silylethynyl]benzoic acid is sourced from PubChem (CID 177453222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).