methyl 3-[3,4-bis(phenylmethoxy)phenyl]-3-oxopropanoate

C24H22O5 — CID 142350282

IUPACmethyl 3-[3,4-bis(phenylmethoxy)phenyl]-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C24H22O5/c1-27-24(26)15-21(25)20-12-13-22(28-16-18-8-4-2-5-9-18)23(14-20)29-17-19-10-6-3-7-11-19/h2-14H,15-17H2,1H3
InChIKeyUUDYYFNNRSAFRP-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.59
Rot. Bonds9

About methyl 3-[3,4-bis(phenylmethoxy)phenyl]-3-oxopropanoate

methyl 3-[3,4-bis(phenylmethoxy)phenyl]-3-oxopropanoate (PubChem CID 142350282) has the molecular formula C24H22O5 and a molecular weight of 390.44 g/mol. Its IUPAC name is methyl 3-[3,4-bis(phenylmethoxy)phenyl]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[3,4-bis(phenylmethoxy)phenyl]-3-oxopropanoate
PubChem CID142350282
Molecular FormulaC24H22O5
Molecular Weight390.44 g/mol
Exact Mass390.15
IUPAC Namemethyl 3-[3,4-bis(phenylmethoxy)phenyl]-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C24H22O5/c1-27-24(26)15-21(25)20-12-13-22(28-16-18-8-4-2-5-9-18)23(14-20)29-17-19-10-6-3-7-11-19/h2-14H,15-17H2,1H3
InChIKeyUUDYYFNNRSAFRP-UHFFFAOYSA-N
XLogP4.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-O-[3,4-bis(phenylmethoxy)phenyl] 1-O-methyl propanedioate
CID 56957808
ethyl 3-(4-methyl-3-phenylmethoxyphenyl)-3-oxopropanoate
CID 20814225
1-[3,4-bis(phenylmethoxy)phenyl]-3-(6-hydroxy-2,3,4-trimethoxyphenyl)propane-1,3-dione
CID 10119740
4-methoxy-3-phenylmethoxybenzamide
CID 22467475
4-methoxy-N-methyl-3-phenylmethoxybenzamide
CID 138553454
3,3-difluoro-1-(3-methoxy-4-phenylmethoxyphenyl)propan-1-one
CID 146168049
N,N-dimethylmethanamine;methyl 3-methoxy-4-phenylmethoxybenzoate
CID 145103744
methyl 3-[2,3-bis(phenylmethoxy)phenyl]-3-oxopropanoate
CID 19929834
benzyl N-[2-[3,4-bis(phenylmethoxy)phenyl]-2-oxoethyl]-N-methylcarbamate
CID 146186944
1-(4-methoxy-3-phenylmethoxyphenyl)-4-methylpentan-1-one
CID 19049285
ethyl 3-[4-methoxy-3,5-bis(phenylmethoxy)phenyl]-3-oxopropanoate
CID 10741488
3-methoxy-N-phenyl-4-phenylmethoxybenzamide
CID 5161412

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3,4-bis(phenylmethoxy)phenyl]-3-oxopropanoate?
The IUPAC name of methyl 3-[3,4-bis(phenylmethoxy)phenyl]-3-oxopropanoate (CID 142350282) is methyl 3-[3,4-bis(phenylmethoxy)phenyl]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[3,4-bis(phenylmethoxy)phenyl]-3-oxopropanoate?
The canonical SMILES for methyl 3-[3,4-bis(phenylmethoxy)phenyl]-3-oxopropanoate is COC(=O)CC(=O)c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1.
What is the InChIKey of methyl 3-[3,4-bis(phenylmethoxy)phenyl]-3-oxopropanoate?
The InChIKey is UUDYYFNNRSAFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O5/c1-27-24(26)15-21(25)20-12-13-22(28-16-18-8-4-2-5-9-18)23(14-20)29-17-19-10-6-3-7-11-19/h2-14H,15-17H2,1H3.
What are the key properties of methyl 3-[3,4-bis(phenylmethoxy)phenyl]-3-oxopropanoate?
methyl 3-[3,4-bis(phenylmethoxy)phenyl]-3-oxopropanoate has a molecular weight of 390.44 g/mol, XLogP of 4.59, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3,4-bis(phenylmethoxy)phenyl]-3-oxopropanoate is sourced from PubChem (CID 142350282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).