(2-benzoyl-4,5-dimethoxyphenyl) propanoate

C18H18O5 — CID 69459736

IUPAC(2-benzoyl-4,5-dimethoxyphenyl) propanoate
SMILESCCC(=O)Oc1cc(OC)c(OC)cc1C(=O)c1ccccc1
InChIInChI=1S/C18H18O5/c1-4-17(19)23-14-11-16(22-3)15(21-2)10-13(14)18(20)12-8-6-5-7-9-12/h5-11H,4H2,1-3H3
InChIKeyCPPCXDCAFBFGNU-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.25
Rot. Bonds6

About (2-benzoyl-4,5-dimethoxyphenyl) propanoate

(2-benzoyl-4,5-dimethoxyphenyl) propanoate (PubChem CID 69459736) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is (2-benzoyl-4,5-dimethoxyphenyl) propanoate.

Molecular Properties

Compound Name(2-benzoyl-4,5-dimethoxyphenyl) propanoate
PubChem CID69459736
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name(2-benzoyl-4,5-dimethoxyphenyl) propanoate
SMILESCCC(=O)Oc1cc(OC)c(OC)cc1C(=O)c1ccccc1
InChIInChI=1S/C18H18O5/c1-4-17(19)23-14-11-16(22-3)15(21-2)10-13(14)18(20)12-8-6-5-7-9-12/h5-11H,4H2,1-3H3
InChIKeyCPPCXDCAFBFGNU-UHFFFAOYSA-N
XLogP3.25
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-benzoyl-4,5-dimethoxyphenyl) benzoate
CID 141249986
bis[2-benzoyl-4-(hydroxymethyl)-5-methoxyphenyl] (Z)-but-2-enedioate
CID 70542199
(3-methoxynaphthalen-2-yl)-phenylmethanone
CID 15855764
[4,5-dimethoxy-2-(propan-2-ylamino)phenyl]-phenylmethanone
CID 154112052
(5-iodo-2-methoxyphenyl)-phenylmethanone
CID 43161664
(2-benzoylphenyl) 2-methoxyacetate
CID 150870757
(4-iodo-2-methoxyphenyl) propanoate
CID 129282160
(6-methoxy-2,3-dihydro-1H-inden-5-yl)-phenylmethanone
CID 163828161
(2-hydroxy-5-methoxy-4-methylphenyl)-phenylmethanone;methane
CID 175255493
(4,5-dimethoxy-2-phenacylphenyl) acetate
CID 70083243
(2-hydroxy-3,5-dimethoxy-4-methylphenyl)-phenylmethanone
CID 174443655
(2-hydroxy-5-methoxy-3,4-diphenylphenyl)-phenylmethanone
CID 10948907

Frequently Asked Questions

What is the IUPAC name of (2-benzoyl-4,5-dimethoxyphenyl) propanoate?
The IUPAC name of (2-benzoyl-4,5-dimethoxyphenyl) propanoate (CID 69459736) is (2-benzoyl-4,5-dimethoxyphenyl) propanoate.
What is the SMILES notation for (2-benzoyl-4,5-dimethoxyphenyl) propanoate?
The canonical SMILES for (2-benzoyl-4,5-dimethoxyphenyl) propanoate is CCC(=O)Oc1cc(OC)c(OC)cc1C(=O)c1ccccc1.
What is the InChIKey of (2-benzoyl-4,5-dimethoxyphenyl) propanoate?
The InChIKey is CPPCXDCAFBFGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-4-17(19)23-14-11-16(22-3)15(21-2)10-13(14)18(20)12-8-6-5-7-9-12/h5-11H,4H2,1-3H3.
What are the key properties of (2-benzoyl-4,5-dimethoxyphenyl) propanoate?
(2-benzoyl-4,5-dimethoxyphenyl) propanoate has a molecular weight of 314.34 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzoyl-4,5-dimethoxyphenyl) propanoate is sourced from PubChem (CID 69459736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).