ethyl 3-[4-methoxy-3,5-bis(phenylmethoxy)phenyl]-3-oxopropanoate

C26H26O6 — CID 10741488

IUPACethyl 3-[4-methoxy-3,5-bis(phenylmethoxy)phenyl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cc(OCc2ccccc2)c(OC)c(OCc2ccccc2)c1
InChIInChI=1S/C26H26O6/c1-3-30-25(28)16-22(27)21-14-23(31-17-19-10-6-4-7-11-19)26(29-2)24(15-21)32-18-20-12-8-5-9-13-20/h4-15H,3,16-18H2,1-2H3
InChIKeySMPALJUDYZQPCP-UHFFFAOYSA-N
MW434.49 g/mol
LogP4.99
Rot. Bonds11

About ethyl 3-[4-methoxy-3,5-bis(phenylmethoxy)phenyl]-3-oxopropanoate

ethyl 3-[4-methoxy-3,5-bis(phenylmethoxy)phenyl]-3-oxopropanoate (PubChem CID 10741488) has the molecular formula C26H26O6 and a molecular weight of 434.49 g/mol. Its IUPAC name is ethyl 3-[4-methoxy-3,5-bis(phenylmethoxy)phenyl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[4-methoxy-3,5-bis(phenylmethoxy)phenyl]-3-oxopropanoate
PubChem CID10741488
Molecular FormulaC26H26O6
Molecular Weight434.49 g/mol
Exact Mass434.17
IUPAC Nameethyl 3-[4-methoxy-3,5-bis(phenylmethoxy)phenyl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)c1cc(OCc2ccccc2)c(OC)c(OCc2ccccc2)c1
InChIInChI=1S/C26H26O6/c1-3-30-25(28)16-22(27)21-14-23(31-17-19-10-6-4-7-11-19)26(29-2)24(15-21)32-18-20-12-8-5-9-13-20/h4-15H,3,16-18H2,1-2H3
InChIKeySMPALJUDYZQPCP-UHFFFAOYSA-N
XLogP4.99
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(4-methyl-3-phenylmethoxyphenyl)-3-oxopropanoate
CID 20814225
1-(3,4-dimethoxy-5-phenylmethoxyphenyl)-3-(2-hydroxy-3,4-dimethoxyphenyl)propane-1,3-dione
CID 24750378
methyl 3-[3,4-bis(phenylmethoxy)phenyl]-3-oxopropanoate
CID 142350282
CID 6332799
CID 6332799
3,4,5-trimethoxy-N'-(2-phenylmethoxybenzoyl)benzohydrazide
CID 4938028
ethyl 4-phenylmethoxynaphthalene-2-carboxylate
CID 22127020
1-(4-methoxy-3-phenylmethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 141465485
[2-(4-methoxy-3-phenylmethoxyphenyl)-2-oxoethyl] 2-(3,4,5-trimethoxyphenyl)acetate
CID 101165003
diethyl 2-[2-(4-methoxy-3-phenylmethoxyphenyl)-2-oxoethyl]propanedioate
CID 102243693
ethyl (3R)-3-amino-3-(4-methoxy-3-phenylmethoxyphenyl)propanoate
CID 171213027
methyl 3-methoxy-4-methyl-5-phenylmethoxybenzoate
CID 11414943
ethyl 2-[6-ethoxycarbonyl-2,3,4-tris(phenylmethoxy)phenyl]-3,4,5-tris(phenylmethoxy)benzoate
CID 10396060

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-methoxy-3,5-bis(phenylmethoxy)phenyl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[4-methoxy-3,5-bis(phenylmethoxy)phenyl]-3-oxopropanoate (CID 10741488) is ethyl 3-[4-methoxy-3,5-bis(phenylmethoxy)phenyl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[4-methoxy-3,5-bis(phenylmethoxy)phenyl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[4-methoxy-3,5-bis(phenylmethoxy)phenyl]-3-oxopropanoate is CCOC(=O)CC(=O)c1cc(OCc2ccccc2)c(OC)c(OCc2ccccc2)c1.
What is the InChIKey of ethyl 3-[4-methoxy-3,5-bis(phenylmethoxy)phenyl]-3-oxopropanoate?
The InChIKey is SMPALJUDYZQPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O6/c1-3-30-25(28)16-22(27)21-14-23(31-17-19-10-6-4-7-11-19)26(29-2)24(15-21)32-18-20-12-8-5-9-13-20/h4-15H,3,16-18H2,1-2H3.
What are the key properties of ethyl 3-[4-methoxy-3,5-bis(phenylmethoxy)phenyl]-3-oxopropanoate?
ethyl 3-[4-methoxy-3,5-bis(phenylmethoxy)phenyl]-3-oxopropanoate has a molecular weight of 434.49 g/mol, XLogP of 4.99, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-methoxy-3,5-bis(phenylmethoxy)phenyl]-3-oxopropanoate is sourced from PubChem (CID 10741488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).