tert-butyl 2-[4-[[4-(methoxymethoxy)-3-(2-phenylethynyl)-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetate

C34H40O5 — CID 10929487

IUPACtert-butyl 2-[4-[[4-(methoxymethoxy)-3-(2-phenylethynyl)-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetate
SMILESCOCOc1c(C#Cc2ccccc2)cc(Cc2c(C)cc(OCC(=O)OC(C)(C)C)cc2C)cc1C(C)C
InChIInChI=1S/C34H40O5/c1-23(2)30-19-27(18-28(33(30)38-22-36-8)15-14-26-12-10-9-11-13-26)20-31-24(3)16-29(17-25(31)4)37-21-32(35)39-34(5,6)7/h9-13,16-19,23H,20-22H2,1-8H3
InChIKeyXUXVBHONGBPJQJ-UHFFFAOYSA-N
MW528.69 g/mol
LogP7.12
Rot. Bonds9

About tert-butyl 2-[4-[[4-(methoxymethoxy)-3-(2-phenylethynyl)-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetate

tert-butyl 2-[4-[[4-(methoxymethoxy)-3-(2-phenylethynyl)-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetate (PubChem CID 10929487) has the molecular formula C34H40O5 and a molecular weight of 528.69 g/mol. Its IUPAC name is tert-butyl 2-[4-[[4-(methoxymethoxy)-3-(2-phenylethynyl)-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[4-(methoxymethoxy)-3-(2-phenylethynyl)-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetate
PubChem CID10929487
Molecular FormulaC34H40O5
Molecular Weight528.69 g/mol
Exact Mass528.29
IUPAC Nametert-butyl 2-[4-[[4-(methoxymethoxy)-3-(2-phenylethynyl)-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetate
SMILESCOCOc1c(C#Cc2ccccc2)cc(Cc2c(C)cc(OCC(=O)OC(C)(C)C)cc2C)cc1C(C)C
InChIInChI=1S/C34H40O5/c1-23(2)30-19-27(18-28(33(30)38-22-36-8)15-14-26-12-10-9-11-13-26)20-31-24(3)16-29(17-25(31)4)37-21-32(35)39-34(5,6)7/h9-13,16-19,23H,20-22H2,1-8H3
InChIKeyXUXVBHONGBPJQJ-UHFFFAOYSA-N
XLogP7.12
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.69
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 2-[4-[[4-(methoxymethoxy)-3-(2-phenylethynyl)-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetate with MolForge

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Related Compounds

2-[4-[[4-hydroxy-3-[2-(4-pentylphenyl)ethynyl]-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetic acid
CID 10413582
1-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]-5-phenylpentan-2-one
CID 159161743
1-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]butan-2-one
CID 159245963
diphenyl-[2,4,6-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]sulfanium
CID 22057125
bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 18945723
tert-butyl 2-[3-methyl-4-(thiolan-1-ium-1-yl)phenoxy]acetate
CID 59080181
1-amino-3-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]propan-2-one
CID 159565620
propyl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate
CID 122498822
(2S)-2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoic acid
CID 58572945
2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoic acid
CID 19764531
piperidin-4-yl 2-[4-[(4-hydroxy-3-propan-2-ylphenyl)methyl]-3,5-dimethylphenoxy]acetate
CID 122476177
tert-butyl 2-[4-amino-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-phenylethynyl)phenoxy]acetate
CID 70002215

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[4-(methoxymethoxy)-3-(2-phenylethynyl)-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-[[4-(methoxymethoxy)-3-(2-phenylethynyl)-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetate (CID 10929487) is tert-butyl 2-[4-[[4-(methoxymethoxy)-3-(2-phenylethynyl)-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-[[4-(methoxymethoxy)-3-(2-phenylethynyl)-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-[[4-(methoxymethoxy)-3-(2-phenylethynyl)-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetate is COCOc1c(C#Cc2ccccc2)cc(Cc2c(C)cc(OCC(=O)OC(C)(C)C)cc2C)cc1C(C)C.
What is the InChIKey of tert-butyl 2-[4-[[4-(methoxymethoxy)-3-(2-phenylethynyl)-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetate?
The InChIKey is XUXVBHONGBPJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40O5/c1-23(2)30-19-27(18-28(33(30)38-22-36-8)15-14-26-12-10-9-11-13-26)20-31-24(3)16-29(17-25(31)4)37-21-32(35)39-34(5,6)7/h9-13,16-19,23H,20-22H2,1-8H3.
What are the key properties of tert-butyl 2-[4-[[4-(methoxymethoxy)-3-(2-phenylethynyl)-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetate?
tert-butyl 2-[4-[[4-(methoxymethoxy)-3-(2-phenylethynyl)-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetate has a molecular weight of 528.69 g/mol, XLogP of 7.12, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[4-(methoxymethoxy)-3-(2-phenylethynyl)-5-propan-2-ylphenyl]methyl]-3,5-dimethylphenoxy]acetate is sourced from PubChem (CID 10929487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).