ethyl 3-[4-[1,1-bis[4-(2-ethoxy-2-oxoethoxy)phenyl]ethyl]phenoxy]propanoate

C33H38O9 — CID 25126559

IUPACethyl 3-[4-[1,1-bis[4-(2-ethoxy-2-oxoethoxy)phenyl]ethyl]phenoxy]propanoate
SMILESCCOC(=O)CCOc1ccc(C(C)(c2ccc(OCC(=O)OCC)cc2)c2ccc(OCC(=O)OCC)cc2)cc1
InChIInChI=1S/C33H38O9/c1-5-37-30(34)20-21-40-27-14-8-24(9-15-27)33(4,25-10-16-28(17-11-25)41-22-31(35)38-6-2)26-12-18-29(19-13-26)42-23-32(36)39-7-3/h8-19H,5-7,20-23H2,1-4H3
InChIKeyMZWHZANSFVYHKB-UHFFFAOYSA-N
MW578.66 g/mol
LogP5.26
Rot. Bonds16

About ethyl 3-[4-[1,1-bis[4-(2-ethoxy-2-oxoethoxy)phenyl]ethyl]phenoxy]propanoate

ethyl 3-[4-[1,1-bis[4-(2-ethoxy-2-oxoethoxy)phenyl]ethyl]phenoxy]propanoate (PubChem CID 25126559) has the molecular formula C33H38O9 and a molecular weight of 578.66 g/mol. Its IUPAC name is ethyl 3-[4-[1,1-bis[4-(2-ethoxy-2-oxoethoxy)phenyl]ethyl]phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[1,1-bis[4-(2-ethoxy-2-oxoethoxy)phenyl]ethyl]phenoxy]propanoate
PubChem CID25126559
Molecular FormulaC33H38O9
Molecular Weight578.66 g/mol
Exact Mass578.25
IUPAC Nameethyl 3-[4-[1,1-bis[4-(2-ethoxy-2-oxoethoxy)phenyl]ethyl]phenoxy]propanoate
SMILESCCOC(=O)CCOc1ccc(C(C)(c2ccc(OCC(=O)OCC)cc2)c2ccc(OCC(=O)OCC)cc2)cc1
InChIInChI=1S/C33H38O9/c1-5-37-30(34)20-21-40-27-14-8-24(9-15-27)33(4,25-10-16-28(17-11-25)41-22-31(35)38-6-2)26-12-18-29(19-13-26)42-23-32(36)39-7-3/h8-19H,5-7,20-23H2,1-4H3
InChIKeyMZWHZANSFVYHKB-UHFFFAOYSA-N
XLogP5.26
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.66
LogP ≤ 55.26
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

ethyl 3-[4-[(1S)-1-[4-(2-ethoxy-2-oxoethoxy)phenyl]-1-[4-(1-ethylperoxyethenoxy)phenyl]ethyl]phenoxy]propanoate
CID 59532593
ethyl 6-(4-tert-butylphenoxy)hexanoate
CID 59210875
ethyl 2-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)phenoxy]acetate
CID 86604944
ethyl 2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetate
CID 17065223
ethyl 2-[4-[2-(4-hydroxyphenyl)propan-2-yl]phenoxy]acetate
CID 86038981
ethyl 3-[4-[(E)-2-[4-(3-ethoxy-3-oxopropoxy)phenyl]ethenyl]phenoxy]propanoate
CID 12559678
methyl 2-[4-[1,1-bis[4-(2-methoxy-2-oxoethoxy)phenyl]ethyl]phenoxy]acetate
CID 11519263
tert-butyl 2-[4-[1,1-bis[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]phenyl]ethyl]phenoxy]acetate
CID 23023013
ethyl 3-phenoxypropanoate;hydrochloride
CID 172712926
ethyl 3-[4-(2-hydroxyethyl)phenoxy]propanoate
CID 86193635
ethyl 3-[4-(4-bromophenyl)phenoxy]propanoate
CID 43365328
2-[2-(4-methylphenoxy)acetyl]oxyethyl 2-(4-methylphenoxy)acetate
CID 90306782

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[1,1-bis[4-(2-ethoxy-2-oxoethoxy)phenyl]ethyl]phenoxy]propanoate?
The IUPAC name of ethyl 3-[4-[1,1-bis[4-(2-ethoxy-2-oxoethoxy)phenyl]ethyl]phenoxy]propanoate (CID 25126559) is ethyl 3-[4-[1,1-bis[4-(2-ethoxy-2-oxoethoxy)phenyl]ethyl]phenoxy]propanoate.
What is the SMILES notation for ethyl 3-[4-[1,1-bis[4-(2-ethoxy-2-oxoethoxy)phenyl]ethyl]phenoxy]propanoate?
The canonical SMILES for ethyl 3-[4-[1,1-bis[4-(2-ethoxy-2-oxoethoxy)phenyl]ethyl]phenoxy]propanoate is CCOC(=O)CCOc1ccc(C(C)(c2ccc(OCC(=O)OCC)cc2)c2ccc(OCC(=O)OCC)cc2)cc1.
What is the InChIKey of ethyl 3-[4-[1,1-bis[4-(2-ethoxy-2-oxoethoxy)phenyl]ethyl]phenoxy]propanoate?
The InChIKey is MZWHZANSFVYHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38O9/c1-5-37-30(34)20-21-40-27-14-8-24(9-15-27)33(4,25-10-16-28(17-11-25)41-22-31(35)38-6-2)26-12-18-29(19-13-26)42-23-32(36)39-7-3/h8-19H,5-7,20-23H2,1-4H3.
What are the key properties of ethyl 3-[4-[1,1-bis[4-(2-ethoxy-2-oxoethoxy)phenyl]ethyl]phenoxy]propanoate?
ethyl 3-[4-[1,1-bis[4-(2-ethoxy-2-oxoethoxy)phenyl]ethyl]phenoxy]propanoate has a molecular weight of 578.66 g/mol, XLogP of 5.26, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[1,1-bis[4-(2-ethoxy-2-oxoethoxy)phenyl]ethyl]phenoxy]propanoate is sourced from PubChem (CID 25126559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).