methyl 3-[2,3-bis(phenylmethoxy)phenyl]-3-oxopropanoate

C24H22O5 — CID 19929834

IUPACmethyl 3-[2,3-bis(phenylmethoxy)phenyl]-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1cccc(OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C24H22O5/c1-27-23(26)15-21(25)20-13-8-14-22(28-16-18-9-4-2-5-10-18)24(20)29-17-19-11-6-3-7-12-19/h2-14H,15-17H2,1H3
InChIKeyMDZPJQQBZYAXQX-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.59
Rot. Bonds9

About methyl 3-[2,3-bis(phenylmethoxy)phenyl]-3-oxopropanoate

methyl 3-[2,3-bis(phenylmethoxy)phenyl]-3-oxopropanoate (PubChem CID 19929834) has the molecular formula C24H22O5 and a molecular weight of 390.44 g/mol. Its IUPAC name is methyl 3-[2,3-bis(phenylmethoxy)phenyl]-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[2,3-bis(phenylmethoxy)phenyl]-3-oxopropanoate
PubChem CID19929834
Molecular FormulaC24H22O5
Molecular Weight390.44 g/mol
Exact Mass390.15
IUPAC Namemethyl 3-[2,3-bis(phenylmethoxy)phenyl]-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1cccc(OCc2ccccc2)c1OCc1ccccc1
InChIInChI=1S/C24H22O5/c1-27-23(26)15-21(25)20-13-8-14-22(28-16-18-9-4-2-5-10-18)24(20)29-17-19-11-6-3-7-12-19/h2-14H,15-17H2,1H3
InChIKeyMDZPJQQBZYAXQX-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

methyl 2-[2-[2,3-bis(phenylmethoxy)benzoyl]hydrazinyl]acetate
CID 138654400
[2-(3-methoxy-3-oxopropanoyl)phenyl] 2-methoxy-6-phenylmethoxybenzoate
CID 54507580
3-amino-1-(3-ethoxy-2-phenylmethoxyphenyl)propan-1-one
CID 117482319
3-methoxy-2-phenylmethoxybenzoyl chloride
CID 22736875
methyl 3-[3,4-bis(phenylmethoxy)phenyl]-3-oxopropanoate
CID 142350282
N-ethyl-N-hydroxy-2,3-bis(phenylmethoxy)benzamide
CID 14717390
dimethyl (E)-2,3-bis(2-phenylmethoxyphenyl)but-2-enedioate
CID 135020990
3-hydroxy-2-phenylmethoxybenzoic acid
CID 67658329
methyl 2-[[4-[(2-methoxycarbonylphenoxy)methyl]phenyl]methoxy]benzoate
CID 14323673
benzyl (2S)-2-[[2,3-bis(phenylmethoxy)benzoyl]amino]-3-hydroxypropanoate
CID 51002849
N-[(2R)-1,4-dihydroxybutan-2-yl]-2,3-bis(phenylmethoxy)benzamide
CID 54474953
[2-(3-methoxy-3-oxopropanoyl)phenyl] 4-decoxy-2-phenylmethoxybenzoate
CID 54322254

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2,3-bis(phenylmethoxy)phenyl]-3-oxopropanoate?
The IUPAC name of methyl 3-[2,3-bis(phenylmethoxy)phenyl]-3-oxopropanoate (CID 19929834) is methyl 3-[2,3-bis(phenylmethoxy)phenyl]-3-oxopropanoate.
What is the SMILES notation for methyl 3-[2,3-bis(phenylmethoxy)phenyl]-3-oxopropanoate?
The canonical SMILES for methyl 3-[2,3-bis(phenylmethoxy)phenyl]-3-oxopropanoate is COC(=O)CC(=O)c1cccc(OCc2ccccc2)c1OCc1ccccc1.
What is the InChIKey of methyl 3-[2,3-bis(phenylmethoxy)phenyl]-3-oxopropanoate?
The InChIKey is MDZPJQQBZYAXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O5/c1-27-23(26)15-21(25)20-13-8-14-22(28-16-18-9-4-2-5-10-18)24(20)29-17-19-11-6-3-7-12-19/h2-14H,15-17H2,1H3.
What are the key properties of methyl 3-[2,3-bis(phenylmethoxy)phenyl]-3-oxopropanoate?
methyl 3-[2,3-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-[2,3-bis(phenylmethoxy)phenyl]-3-oxopropanoate is sourced from PubChem (CID 19929834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).