tert-butyl 2-[4-(9,10-diphenylanthracen-1-yl)-2,6-dimethylphenoxy]acetate

C40H36O3 — CID 150001889

IUPACtert-butyl 2-[4-(9,10-diphenylanthracen-1-yl)-2,6-dimethylphenoxy]acetate
SMILESCc1cc(-c2cccc3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c23)cc(C)c1OCC(=O)OC(C)(C)C
InChIInChI=1S/C40H36O3/c1-26-23-30(24-27(2)39(26)42-25-35(41)43-40(3,4)5)31-21-14-22-34-36(28-15-8-6-9-16-28)32-19-12-13-20-33(32)37(38(31)34)29-17-10-7-11-18-29/h6-24H,25H2,1-5H3
InChIKeyDBLVBAVENCESDH-UHFFFAOYSA-N
MW564.73 g/mol
LogP10.33
Rot. Bonds6

About tert-butyl 2-[4-(9,10-diphenylanthracen-1-yl)-2,6-dimethylphenoxy]acetate

tert-butyl 2-[4-(9,10-diphenylanthracen-1-yl)-2,6-dimethylphenoxy]acetate (PubChem CID 150001889) has the molecular formula C40H36O3 and a molecular weight of 564.73 g/mol. Its IUPAC name is tert-butyl 2-[4-(9,10-diphenylanthracen-1-yl)-2,6-dimethylphenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-(9,10-diphenylanthracen-1-yl)-2,6-dimethylphenoxy]acetate
PubChem CID150001889
Molecular FormulaC40H36O3
Molecular Weight564.73 g/mol
Exact Mass564.27
IUPAC Nametert-butyl 2-[4-(9,10-diphenylanthracen-1-yl)-2,6-dimethylphenoxy]acetate
SMILESCc1cc(-c2cccc3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c23)cc(C)c1OCC(=O)OC(C)(C)C
InChIInChI=1S/C40H36O3/c1-26-23-30(24-27(2)39(26)42-25-35(41)43-40(3,4)5)31-21-14-22-34-36(28-15-8-6-9-16-28)32-19-12-13-20-33(32)37(38(31)34)29-17-10-7-11-18-29/h6-24H,25H2,1-5H3
InChIKeyDBLVBAVENCESDH-UHFFFAOYSA-N
XLogP10.33
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.73
LogP ≤ 510.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(2,6-dimethyl-4-phenoxathiin-10-ium-10-ylphenoxy)acetate
CID 140796177
dimethyl-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]naphthalen-1-yl]sulfanium;[3,5-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-dimethylsulfanium
CID 158548261
tert-butyl 2-[2,6-dimethyl-4-(5-phenoxy-[1,3]oxazolo[5,4-d]pyrimidin-2-yl)phenoxy]acetate
CID 86679894
[4-[2-(3-ethylpentan-3-yloxy)-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 58481029
tert-butyl 2-[2-(2-hydroxyethoxy)phenoxy]acetate
CID 142585494
tert-butyl 2-[2-(2-chlorophenyl)phenoxy]acetate
CID 70673218
[4-[2-[2-(2,3-dihydro-1H-inden-2-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 169017261
tert-butyl 2-[3-[2-[5-ethyl-3-(4-methoxyphenyl)-4-phenylpyrazol-1-yl]phenyl]phenoxy]acetate
CID 71192943
tert-butyl 2-(2-oxo-4-phenylchromen-7-yl)oxyacetate
CID 988853
tert-butyl 2-[2-[4-(benzenesulfonyl)phenyl]-4-chlorophenoxy]acetate
CID 86627028
[4-[2-[2-(1-benzofuran-3-yl)propan-2-yloxy]-2-oxoethoxy]-3,5-dimethylphenyl]-diphenylsulfanium
CID 169017878
methyl 3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-5-phenylthieno[2,3-b]pyridine-2-carboxylate
CID 68922961

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(9,10-diphenylanthracen-1-yl)-2,6-dimethylphenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-(9,10-diphenylanthracen-1-yl)-2,6-dimethylphenoxy]acetate (CID 150001889) is tert-butyl 2-[4-(9,10-diphenylanthracen-1-yl)-2,6-dimethylphenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-(9,10-diphenylanthracen-1-yl)-2,6-dimethylphenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-(9,10-diphenylanthracen-1-yl)-2,6-dimethylphenoxy]acetate is Cc1cc(-c2cccc3c(-c4ccccc4)c4ccccc4c(-c4ccccc4)c23)cc(C)c1OCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[4-(9,10-diphenylanthracen-1-yl)-2,6-dimethylphenoxy]acetate?
The InChIKey is DBLVBAVENCESDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36O3/c1-26-23-30(24-27(2)39(26)42-25-35(41)43-40(3,4)5)31-21-14-22-34-36(28-15-8-6-9-16-28)32-19-12-13-20-33(32)37(38(31)34)29-17-10-7-11-18-29/h6-24H,25H2,1-5H3.
What are the key properties of tert-butyl 2-[4-(9,10-diphenylanthracen-1-yl)-2,6-dimethylphenoxy]acetate?
tert-butyl 2-[4-(9,10-diphenylanthracen-1-yl)-2,6-dimethylphenoxy]acetate has a molecular weight of 564.73 g/mol, XLogP of 10.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(9,10-diphenylanthracen-1-yl)-2,6-dimethylphenoxy]acetate is sourced from PubChem (CID 150001889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).