[3-[1-[2-(2-oxopropyl)phenyl]ethenoxymethyl]phenyl]methyl 2-(2-oxopropyl)benzoate

C29H28O5 — CID 143438092

IUPAC[3-[1-[2-(2-oxopropyl)phenyl]ethenoxymethyl]phenyl]methyl 2-(2-oxopropyl)benzoate
SMILESC=C(OCc1cccc(COC(=O)c2ccccc2CC(C)=O)c1)c1ccccc1CC(C)=O
InChIInChI=1S/C29H28O5/c1-20(30)15-25-11-4-6-13-27(25)22(3)33-18-23-9-8-10-24(17-23)19-34-29(32)28-14-7-5-12-26(28)16-21(2)31/h4-14,17H,3,15-16,18-19H2,1-2H3
InChIKeyLFSSPTDRXBVGMW-UHFFFAOYSA-N
MW456.54 g/mol
LogP5.49
Rot. Bonds11

About [3-[1-[2-(2-oxopropyl)phenyl]ethenoxymethyl]phenyl]methyl 2-(2-oxopropyl)benzoate

[3-[1-[2-(2-oxopropyl)phenyl]ethenoxymethyl]phenyl]methyl 2-(2-oxopropyl)benzoate (PubChem CID 143438092) has the molecular formula C29H28O5 and a molecular weight of 456.54 g/mol. Its IUPAC name is [3-[1-[2-(2-oxopropyl)phenyl]ethenoxymethyl]phenyl]methyl 2-(2-oxopropyl)benzoate.

Molecular Properties

Compound Name[3-[1-[2-(2-oxopropyl)phenyl]ethenoxymethyl]phenyl]methyl 2-(2-oxopropyl)benzoate
PubChem CID143438092
Molecular FormulaC29H28O5
Molecular Weight456.54 g/mol
Exact Mass456.19
IUPAC Name[3-[1-[2-(2-oxopropyl)phenyl]ethenoxymethyl]phenyl]methyl 2-(2-oxopropyl)benzoate
SMILESC=C(OCc1cccc(COC(=O)c2ccccc2CC(C)=O)c1)c1ccccc1CC(C)=O
InChIInChI=1S/C29H28O5/c1-20(30)15-25-11-4-6-13-27(25)22(3)33-18-23-9-8-10-24(17-23)19-34-29(32)28-14-7-5-12-26(28)16-21(2)31/h4-14,17H,3,15-16,18-19H2,1-2H3
InChIKeyLFSSPTDRXBVGMW-UHFFFAOYSA-N
XLogP5.49
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

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[3-[(2-ethylsulfinylbenzoyl)oxymethyl]phenyl]methyl 2-ethylsulfinylbenzoate
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dibenzyl 3-butylbenzene-1,2-dicarboxylate
CID 23615592
4-[[3-[[2-(hydroxymethyl)benzoyl]oxymethyl]benzoyl]oxymethyl]benzoic acid
CID 91368628
benzyl 2-(2-methylprop-2-enoyloxy)benzoate;ethane
CID 153361081
2-(diethylamino)ethyl 2-(2-oxopropyl)benzoate;hydrochloride
CID 159121513
ethyl 2-(2-bromoprop-2-enyl)benzoate
CID 24721796
(3-methoxyphenyl)methyl 2-fluorobenzoate
CID 57332820
[3-[(2-methylsulfanylpyridine-3-carbonyl)oxymethyl]phenyl]methyl 2-methylsulfanylpyridine-3-carboxylate
CID 3382488
methyl 3-(2-oxopropyl)-2-phenylmethoxybenzoate
CID 13255232

Frequently Asked Questions

What is the IUPAC name of [3-[1-[2-(2-oxopropyl)phenyl]ethenoxymethyl]phenyl]methyl 2-(2-oxopropyl)benzoate?
The IUPAC name of [3-[1-[2-(2-oxopropyl)phenyl]ethenoxymethyl]phenyl]methyl 2-(2-oxopropyl)benzoate (CID 143438092) is [3-[1-[2-(2-oxopropyl)phenyl]ethenoxymethyl]phenyl]methyl 2-(2-oxopropyl)benzoate.
What is the SMILES notation for [3-[1-[2-(2-oxopropyl)phenyl]ethenoxymethyl]phenyl]methyl 2-(2-oxopropyl)benzoate?
The canonical SMILES for [3-[1-[2-(2-oxopropyl)phenyl]ethenoxymethyl]phenyl]methyl 2-(2-oxopropyl)benzoate is C=C(OCc1cccc(COC(=O)c2ccccc2CC(C)=O)c1)c1ccccc1CC(C)=O.
What is the InChIKey of [3-[1-[2-(2-oxopropyl)phenyl]ethenoxymethyl]phenyl]methyl 2-(2-oxopropyl)benzoate?
The InChIKey is LFSSPTDRXBVGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28O5/c1-20(30)15-25-11-4-6-13-27(25)22(3)33-18-23-9-8-10-24(17-23)19-34-29(32)28-14-7-5-12-26(28)16-21(2)31/h4-14,17H,3,15-16,18-19H2,1-2H3.
What are the key properties of [3-[1-[2-(2-oxopropyl)phenyl]ethenoxymethyl]phenyl]methyl 2-(2-oxopropyl)benzoate?
[3-[1-[2-(2-oxopropyl)phenyl]ethenoxymethyl]phenyl]methyl 2-(2-oxopropyl)benzoate has a molecular weight of 456.54 g/mol, XLogP of 5.49, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[1-[2-(2-oxopropyl)phenyl]ethenoxymethyl]phenyl]methyl 2-(2-oxopropyl)benzoate is sourced from PubChem (CID 143438092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).