methyl 2-[4-[1,1-bis[4-(2-methoxy-2-oxoethoxy)phenyl]ethyl]phenoxy]acetate

C29H30O9 — CID 11519263

IUPACmethyl 2-[4-[1,1-bis[4-(2-methoxy-2-oxoethoxy)phenyl]ethyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(C(C)(c2ccc(OCC(=O)OC)cc2)c2ccc(OCC(=O)OC)cc2)cc1
InChIInChI=1S/C29H30O9/c1-29(20-5-11-23(12-6-20)36-17-26(30)33-2,21-7-13-24(14-8-21)37-18-27(31)34-3)22-9-15-25(16-10-22)38-19-28(32)35-4/h5-16H,17-19H2,1-4H3
InChIKeyODTZCWXPSCMRBE-UHFFFAOYSA-N
MW522.55 g/mol
LogP3.70
Rot. Bonds12

About methyl 2-[4-[1,1-bis[4-(2-methoxy-2-oxoethoxy)phenyl]ethyl]phenoxy]acetate

methyl 2-[4-[1,1-bis[4-(2-methoxy-2-oxoethoxy)phenyl]ethyl]phenoxy]acetate (PubChem CID 11519263) has the molecular formula C29H30O9 and a molecular weight of 522.55 g/mol. Its IUPAC name is methyl 2-[4-[1,1-bis[4-(2-methoxy-2-oxoethoxy)phenyl]ethyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[1,1-bis[4-(2-methoxy-2-oxoethoxy)phenyl]ethyl]phenoxy]acetate
PubChem CID11519263
Molecular FormulaC29H30O9
Molecular Weight522.55 g/mol
Exact Mass522.19
IUPAC Namemethyl 2-[4-[1,1-bis[4-(2-methoxy-2-oxoethoxy)phenyl]ethyl]phenoxy]acetate
SMILESCOC(=O)COc1ccc(C(C)(c2ccc(OCC(=O)OC)cc2)c2ccc(OCC(=O)OC)cc2)cc1
InChIInChI=1S/C29H30O9/c1-29(20-5-11-23(12-6-20)36-17-26(30)33-2,21-7-13-24(14-8-21)37-18-27(31)34-3)22-9-15-25(16-10-22)38-19-28(32)35-4/h5-16H,17-19H2,1-4H3
InChIKeyODTZCWXPSCMRBE-UHFFFAOYSA-N
XLogP3.70
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.55
LogP ≤ 53.70
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

tert-butyl 2-[4-[1,1-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate
CID 23023013
methyl 2-(4-sulfanylphenoxy)acetate
CID 20770833
methyl 2-(4-fluorophenoxy)acetate
CID 580550
methyl 2-[4-(4-methylphenyl)phenoxy]acetate
CID 2791912
ethyl 3-[4-[1,1-bis[4-(2-ethoxy-2-oxoethoxy)phenyl]ethyl]phenoxy]propanoate
CID 25126559
methyl 2-[4-(iodomethyl)phenoxy]acetate
CID 89385998
methyl 2-[4-[2-(tert-butylamino)ethylamino]phenoxy]acetate
CID 107444896
methyl 2-pyridin-4-yloxyacetate
CID 90026078
methyl 2-[4-(1-hydroxyethyl)phenoxy]acetate
CID 43503745
methyl 2-(4-propylphenoxy)acetate
CID 19911850
methyl 2-[4-(trifluoromethylsulfanyl)phenoxy]acetate
CID 2800845
methyl 2-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenoxy]acetate
CID 139703755

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[1,1-bis[4-(2-methoxy-2-oxoethoxy)phenyl]ethyl]phenoxy]acetate?
The IUPAC name of methyl 2-[4-[1,1-bis[4-(2-methoxy-2-oxoethoxy)phenyl]ethyl]phenoxy]acetate (CID 11519263) is methyl 2-[4-[1,1-bis[4-(2-methoxy-2-oxoethoxy)phenyl]ethyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[1,1-bis[4-(2-methoxy-2-oxoethoxy)phenyl]ethyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[4-[1,1-bis[4-(2-methoxy-2-oxoethoxy)phenyl]ethyl]phenoxy]acetate is COC(=O)COc1ccc(C(C)(c2ccc(OCC(=O)OC)cc2)c2ccc(OCC(=O)OC)cc2)cc1.
What is the InChIKey of methyl 2-[4-[1,1-bis[4-(2-methoxy-2-oxoethoxy)phenyl]ethyl]phenoxy]acetate?
The InChIKey is ODTZCWXPSCMRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30O9/c1-29(20-5-11-23(12-6-20)36-17-26(30)33-2,21-7-13-24(14-8-21)37-18-27(31)34-3)22-9-15-25(16-10-22)38-19-28(32)35-4/h5-16H,17-19H2,1-4H3.
What are the key properties of methyl 2-[4-[1,1-bis[4-(2-methoxy-2-oxoethoxy)phenyl]ethyl]phenoxy]acetate?
methyl 2-[4-[1,1-bis[4-(2-methoxy-2-oxoethoxy)phenyl]ethyl]phenoxy]acetate has a molecular weight of 522.55 g/mol, XLogP of 3.70, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[1,1-bis[4-(2-methoxy-2-oxoethoxy)phenyl]ethyl]phenoxy]acetate is sourced from PubChem (CID 11519263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).