ethyl 2-[2-(4-tert-butylphenoxy)-4-(4-pentoxyphenyl)phenoxy]acetate

C31H38O5 — CID 58007753

IUPACethyl 2-[2-(4-tert-butylphenoxy)-4-(4-pentoxyphenyl)phenoxy]acetate
SMILESCCCCCOc1ccc(-c2ccc(OCC(=O)OCC)c(Oc3ccc(C(C)(C)C)cc3)c2)cc1
InChIInChI=1S/C31H38O5/c1-6-8-9-20-34-26-15-10-23(11-16-26)24-12-19-28(35-22-30(32)33-7-2)29(21-24)36-27-17-13-25(14-18-27)31(3,4)5/h10-19,21H,6-9,20,22H2,1-5H3
InChIKeyAPFCGFCEHAWPPB-UHFFFAOYSA-N
MW490.64 g/mol
LogP7.95
Rot. Bonds12

About ethyl 2-[2-(4-tert-butylphenoxy)-4-(4-pentoxyphenyl)phenoxy]acetate

ethyl 2-[2-(4-tert-butylphenoxy)-4-(4-pentoxyphenyl)phenoxy]acetate (PubChem CID 58007753) has the molecular formula C31H38O5 and a molecular weight of 490.64 g/mol. Its IUPAC name is ethyl 2-[2-(4-tert-butylphenoxy)-4-(4-pentoxyphenyl)phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(4-tert-butylphenoxy)-4-(4-pentoxyphenyl)phenoxy]acetate
PubChem CID58007753
Molecular FormulaC31H38O5
Molecular Weight490.64 g/mol
Exact Mass490.27
IUPAC Nameethyl 2-[2-(4-tert-butylphenoxy)-4-(4-pentoxyphenyl)phenoxy]acetate
SMILESCCCCCOc1ccc(-c2ccc(OCC(=O)OCC)c(Oc3ccc(C(C)(C)C)cc3)c2)cc1
InChIInChI=1S/C31H38O5/c1-6-8-9-20-34-26-15-10-23(11-16-26)24-12-19-28(35-22-30(32)33-7-2)29(21-24)36-27-17-13-25(14-18-27)31(3,4)5/h10-19,21H,6-9,20,22H2,1-5H3
InChIKeyAPFCGFCEHAWPPB-UHFFFAOYSA-N
XLogP7.95
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.64
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-(4-tert-butylphenoxy)-4-[4-[(Z)-3-ethyl-2-methylpent-1-enyl]phenyl]phenoxy]acetate
CID 70960934
ethyl 2-[2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)phenyl]phenoxy]hexanoate
CID 58008125
ethyl 2-[2-(4-tert-butylphenoxy)-4-[4-(trifluoromethoxy)anilino]phenoxy]acetate
CID 58007883
ethyl 2-[2-(3-tert-butylphenoxy)-4-[3-(trifluoromethoxy)phenyl]phenoxy]acetate
CID 58008162
ethyl 6-(4-tert-butylphenoxy)hexanoate
CID 59210875
ethyl 2-[2-(4-tert-butylbenzoyl)-4-[4-(trifluoromethoxy)phenyl]phenoxy]acetate
CID 58007711
ethyl 2-[2-(4-tert-butylphenoxy)-5-(4-cyclobutylphenoxy)phenoxy]acetate;1,1,1-trifluoroethane
CID 143874927
2-methoxy-1-octadecoxy-4-[4-(4-octadecoxyphenyl)phenyl]benzene
CID 150766167
ethyl 4-(4-pentoxyphenyl)benzoate
CID 70928367
ethyl 3-[4-[1,1-bis[4-(2-ethoxy-2-oxoethoxy)phenyl]ethyl]phenoxy]propanoate
CID 25126559
2-fluoro-1-[2-fluoro-4-(4-octoxyphenyl)phenoxy]-4-(4-octoxyphenyl)benzene
CID 56630470
ethyl 2-[4-[4,6-bis(4-tert-butylphenyl)-1,3,5-triazin-2-yl]-2-hexyl-5-hydroxyphenoxy]acetate
CID 135740038

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(4-tert-butylphenoxy)-4-(4-pentoxyphenyl)phenoxy]acetate?
The IUPAC name of ethyl 2-[2-(4-tert-butylphenoxy)-4-(4-pentoxyphenyl)phenoxy]acetate (CID 58007753) is ethyl 2-[2-(4-tert-butylphenoxy)-4-(4-pentoxyphenyl)phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-(4-tert-butylphenoxy)-4-(4-pentoxyphenyl)phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-(4-tert-butylphenoxy)-4-(4-pentoxyphenyl)phenoxy]acetate is CCCCCOc1ccc(-c2ccc(OCC(=O)OCC)c(Oc3ccc(C(C)(C)C)cc3)c2)cc1.
What is the InChIKey of ethyl 2-[2-(4-tert-butylphenoxy)-4-(4-pentoxyphenyl)phenoxy]acetate?
The InChIKey is APFCGFCEHAWPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38O5/c1-6-8-9-20-34-26-15-10-23(11-16-26)24-12-19-28(35-22-30(32)33-7-2)29(21-24)36-27-17-13-25(14-18-27)31(3,4)5/h10-19,21H,6-9,20,22H2,1-5H3.
What are the key properties of ethyl 2-[2-(4-tert-butylphenoxy)-4-(4-pentoxyphenyl)phenoxy]acetate?
ethyl 2-[2-(4-tert-butylphenoxy)-4-(4-pentoxyphenyl)phenoxy]acetate has a molecular weight of 490.64 g/mol, XLogP of 7.95, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(4-tert-butylphenoxy)-4-(4-pentoxyphenyl)phenoxy]acetate is sourced from PubChem (CID 58007753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).