(4-acetylphenyl) 3-ethoxy-4-methoxybenzoate

C18H18O5 — CID 8764026

IUPAC(4-acetylphenyl) 3-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)Oc2ccc(C(C)=O)cc2)ccc1OC
InChIInChI=1S/C18H18O5/c1-4-22-17-11-14(7-10-16(17)21-3)18(20)23-15-8-5-13(6-9-15)12(2)19/h5-11H,4H2,1-3H3
InChIKeySWXFZYHBBBFASL-UHFFFAOYSA-N
MW314.34 g/mol
LogP3.52
Rot. Bonds6

About (4-acetylphenyl) 3-ethoxy-4-methoxybenzoate

(4-acetylphenyl) 3-ethoxy-4-methoxybenzoate (PubChem CID 8764026) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is (4-acetylphenyl) 3-ethoxy-4-methoxybenzoate.

Molecular Properties

Compound Name(4-acetylphenyl) 3-ethoxy-4-methoxybenzoate
PubChem CID8764026
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name(4-acetylphenyl) 3-ethoxy-4-methoxybenzoate
SMILESCCOc1cc(C(=O)Oc2ccc(C(C)=O)cc2)ccc1OC
InChIInChI=1S/C18H18O5/c1-4-22-17-11-14(7-10-16(17)21-3)18(20)23-15-8-5-13(6-9-15)12(2)19/h5-11H,4H2,1-3H3
InChIKeySWXFZYHBBBFASL-UHFFFAOYSA-N
XLogP3.52
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 ≤ 53.52
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

[4-(4-methoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 144750223
1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione
CID 126457801
[4-(4-butanoyloxyphenoxy)carbonylphenyl] 3,4-dimethoxybenzoate
CID 144750312
[4-[2-[4-(3,4-dimethoxybenzoyl)oxyphenyl]butan-2-yl]phenyl] 3,4-dimethoxybenzoate
CID 3098065
1-(3-butoxy-4-methoxyphenyl)ethanone
CID 21189688
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 3-ethoxy-4-methoxybenzoate
CID 7558734
(5-acetyl-2-ethoxyphenyl)methyl 3,4-dimethoxybenzoate
CID 2630514
(3-chloro-4-methoxyphenyl) 4-acetylbenzoate
CID 21024683
3-ethoxy-4-methoxybenzoate
CID 7020473
(4-methoxyphenyl) 4-ethoxybenzoate
CID 23011327
[4-(2-methoxy-2-oxoethyl)phenyl] 3,4-dimethoxybenzoate
CID 51536723
(3,4-dimethylphenyl) 3,4-dimethoxybenzoate
CID 723808

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) 3-ethoxy-4-methoxybenzoate?
The IUPAC name of (4-acetylphenyl) 3-ethoxy-4-methoxybenzoate (CID 8764026) is (4-acetylphenyl) 3-ethoxy-4-methoxybenzoate.
What is the SMILES notation for (4-acetylphenyl) 3-ethoxy-4-methoxybenzoate?
The canonical SMILES for (4-acetylphenyl) 3-ethoxy-4-methoxybenzoate is CCOc1cc(C(=O)Oc2ccc(C(C)=O)cc2)ccc1OC.
What is the InChIKey of (4-acetylphenyl) 3-ethoxy-4-methoxybenzoate?
The InChIKey is SWXFZYHBBBFASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-4-22-17-11-14(7-10-16(17)21-3)18(20)23-15-8-5-13(6-9-15)12(2)19/h5-11H,4H2,1-3H3.
What are the key properties of (4-acetylphenyl) 3-ethoxy-4-methoxybenzoate?
(4-acetylphenyl) 3-ethoxy-4-methoxybenzoate has a molecular weight of 314.34 g/mol, XLogP of 3.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 3-ethoxy-4-methoxybenzoate is sourced from PubChem (CID 8764026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).