benzyl 2-(3-formyl-4-propanoylphenoxy)acetate

C19H18O5 — CID 58701886

IUPACbenzyl 2-(3-formyl-4-propanoylphenoxy)acetate
SMILESCCC(=O)c1ccc(OCC(=O)OCc2ccccc2)cc1C=O
InChIInChI=1S/C19H18O5/c1-2-18(21)17-9-8-16(10-15(17)11-20)23-13-19(22)24-12-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3
InChIKeyRXMCPDZVHJHRRZ-UHFFFAOYSA-N
MW326.35 g/mol
LogP3.21
Rot. Bonds8

About benzyl 2-(3-formyl-4-propanoylphenoxy)acetate

benzyl 2-(3-formyl-4-propanoylphenoxy)acetate (PubChem CID 58701886) has the molecular formula C19H18O5 and a molecular weight of 326.35 g/mol. Its IUPAC name is benzyl 2-(3-formyl-4-propanoylphenoxy)acetate.

Molecular Properties

Compound Namebenzyl 2-(3-formyl-4-propanoylphenoxy)acetate
PubChem CID58701886
Molecular FormulaC19H18O5
Molecular Weight326.35 g/mol
Exact Mass326.12
IUPAC Namebenzyl 2-(3-formyl-4-propanoylphenoxy)acetate
SMILESCCC(=O)c1ccc(OCC(=O)OCc2ccccc2)cc1C=O
InChIInChI=1S/C19H18O5/c1-2-18(21)17-9-8-16(10-15(17)11-20)23-13-19(22)24-12-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3
InChIKeyRXMCPDZVHJHRRZ-UHFFFAOYSA-N
XLogP3.21
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N,N-diethyl-2-formyl-4-phenylmethoxybenzamide
CID 82544299
benzyl 2-(4-benzoylphenoxy)acetate
CID 7839644
[4-[(2-phenoxyacetyl)oxymethyl]phenyl]methyl 2-phenoxyacetate
CID 2362107
benzyl 2-(4-iodophenoxy)acetate
CID 70249415
benzyl 2-[3-[(E)-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]acetate
CID 10576104
benzyl 2-[4-(2-aminoacetyl)phenoxy]acetate
CID 67246007
ethyl 2-(4-formyl-3-hydroxyphenoxy)acetate
CID 13400689
2-(2-formyl-4-phenylmethoxyphenoxy)ethyl acetate
CID 150506758
1-(2-bromo-5-phenylmethoxyphenyl)propan-1-one
CID 83988722
(2S)-2-ethoxy-3-[4-(2-oxo-2-phenylmethoxyethoxy)phenyl]pentanoic acid
CID 68854069
benzyl propanoate;hydrochloride
CID 140986165
(3-cyanophenyl)methyl 2-(4-propanoylphenoxy)acetate
CID 7855036

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(3-formyl-4-propanoylphenoxy)acetate?
The IUPAC name of benzyl 2-(3-formyl-4-propanoylphenoxy)acetate (CID 58701886) is benzyl 2-(3-formyl-4-propanoylphenoxy)acetate.
What is the SMILES notation for benzyl 2-(3-formyl-4-propanoylphenoxy)acetate?
The canonical SMILES for benzyl 2-(3-formyl-4-propanoylphenoxy)acetate is CCC(=O)c1ccc(OCC(=O)OCc2ccccc2)cc1C=O.
What is the InChIKey of benzyl 2-(3-formyl-4-propanoylphenoxy)acetate?
The InChIKey is RXMCPDZVHJHRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O5/c1-2-18(21)17-9-8-16(10-15(17)11-20)23-13-19(22)24-12-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3.
What are the key properties of benzyl 2-(3-formyl-4-propanoylphenoxy)acetate?
benzyl 2-(3-formyl-4-propanoylphenoxy)acetate has a molecular weight of 326.35 g/mol, XLogP of 3.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(3-formyl-4-propanoylphenoxy)acetate is sourced from PubChem (CID 58701886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).