tert-butyl 2-[4-[1,1-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate

C38H48O9 — CID 23023013

IUPACtert-butyl 2-[4-[1,1-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(C(C)(c2ccc(OCC(=O)OC(C)(C)C)cc2)c2ccc(OCC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C38H48O9/c1-35(2,3)45-32(39)23-42-29-17-11-26(12-18-29)38(10,27-13-19-30(20-14-27)43-24-33(40)46-36(4,5)6)28-15-21-31(22-16-28)44-25-34(41)47-37(7,8)9/h11-22H,23-25H2,1-10H3
InChIKeyKOTHGODKHZYLAP-UHFFFAOYSA-N
MW648.79 g/mol
LogP7.20
Rot. Bonds12

About tert-butyl 2-[4-[1,1-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate

tert-butyl 2-[4-[1,1-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate (PubChem CID 23023013) has the molecular formula C38H48O9 and a molecular weight of 648.79 g/mol. Its IUPAC name is tert-butyl 2-[4-[1,1-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[1,1-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate
PubChem CID23023013
Molecular FormulaC38H48O9
Molecular Weight648.79 g/mol
Exact Mass648.33
IUPAC Nametert-butyl 2-[4-[1,1-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate
SMILESCC(C)(C)OC(=O)COc1ccc(C(C)(c2ccc(OCC(=O)OC(C)(C)C)cc2)c2ccc(OCC(=O)OC(C)(C)C)cc2)cc1
InChIInChI=1S/C38H48O9/c1-35(2,3)45-32(39)23-42-29-17-11-26(12-18-29)38(10,27-13-19-30(20-14-27)43-24-33(40)46-36(4,5)6)28-15-21-31(22-16-28)44-25-34(41)47-37(7,8)9/h11-22H,23-25H2,1-10H3
InChIKeyKOTHGODKHZYLAP-UHFFFAOYSA-N
XLogP7.20
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.79
LogP ≤ 57.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-[1,1-bis[4-(2-methoxy-2-oxoethoxy)phenyl]ethyl]phenoxy]acetate
CID 11519263
tert-butyl 2-(4-formylphenoxy)acetate
CID 639902
tert-butyl 2-(4-prop-1-en-2-ylphenoxy)acetate
CID 21185662
tert-butyl 2-[4-(4-fluorophenoxy)phenoxy]acetate
CID 163740142
bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]-phenylsulfanium
CID 18945723
tert-butyl 2-(4-ethenylphenoxy)acetate
CID 18762166
tert-butyl 2-[4-(2-aminoethyl)phenoxy]acetate
CID 14775456
tert-butyl 2-(4-butan-2-ylphenoxy)acetate
CID 18731020
[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl] pentanoate
CID 142653936
tert-butyl 2-[4-(thiolan-1-ium-1-yl)phenoxy]acetate
CID 59080183
tert-butyl 2-[4-(4-oxocyclohexyl)phenoxy]acetate
CID 19602907
(2S)-2-methyl-3-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]propanoic acid
CID 58572945

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[1,1-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate?
The IUPAC name of tert-butyl 2-[4-[1,1-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate (CID 23023013) is tert-butyl 2-[4-[1,1-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate.
What is the SMILES notation for tert-butyl 2-[4-[1,1-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate?
The canonical SMILES for tert-butyl 2-[4-[1,1-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate is CC(C)(C)OC(=O)COc1ccc(C(C)(c2ccc(OCC(=O)OC(C)(C)C)cc2)c2ccc(OCC(=O)OC(C)(C)C)cc2)cc1.
What is the InChIKey of tert-butyl 2-[4-[1,1-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate?
The InChIKey is KOTHGODKHZYLAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48O9/c1-35(2,3)45-32(39)23-42-29-17-11-26(12-18-29)38(10,27-13-19-30(20-14-27)43-24-33(40)46-36(4,5)6)28-15-21-31(22-16-28)44-25-34(41)47-37(7,8)9/h11-22H,23-25H2,1-10H3.
What are the key properties of tert-butyl 2-[4-[1,1-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate?
tert-butyl 2-[4-[1,1-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate has a molecular weight of 648.79 g/mol, XLogP of 7.20, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[1,1-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate is sourced from PubChem (CID 23023013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).