(4-acetyl-2-methoxyphenyl) 3-methoxybenzoate

C17H16O5 — CID 8868766

IUPAC(4-acetyl-2-methoxyphenyl) 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc(C(C)=O)cc2OC)c1
InChIInChI=1S/C17H16O5/c1-11(18)12-7-8-15(16(10-12)21-3)22-17(19)13-5-4-6-14(9-13)20-2/h4-10H,1-3H3
InChIKeyIYNIMPCMRKGNKI-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.13
Rot. Bonds5

About (4-acetyl-2-methoxyphenyl) 3-methoxybenzoate

(4-acetyl-2-methoxyphenyl) 3-methoxybenzoate (PubChem CID 8868766) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is (4-acetyl-2-methoxyphenyl) 3-methoxybenzoate.

Molecular Properties

Compound Name(4-acetyl-2-methoxyphenyl) 3-methoxybenzoate
PubChem CID8868766
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name(4-acetyl-2-methoxyphenyl) 3-methoxybenzoate
SMILESCOc1cccc(C(=O)Oc2ccc(C(C)=O)cc2OC)c1
InChIInChI=1S/C17H16O5/c1-11(18)12-7-8-15(16(10-12)21-3)22-17(19)13-5-4-6-14(9-13)20-2/h4-10H,1-3H3
InChIKeyIYNIMPCMRKGNKI-UHFFFAOYSA-N
XLogP3.13
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.13
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-acetyl-2-methoxyphenyl) 3-nitrobenzoate
CID 8868662
[2-methoxy-4-[(E)-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] 3-methoxybenzoate
CID 6267354
[2-(2-oxopropoxy)phenyl] 3-methoxybenzoate
CID 51055617
(4-acetyl-2-methoxyphenyl) 4-bromobenzoate
CID 7658775
(2-ethoxyphenyl) 3-methoxybenzoate
CID 19184767
(2-acetyl-5-methoxyphenyl) 3,4-dimethoxybenzoate
CID 889085
(2-acetyl-4-chlorophenyl) 3-methoxybenzoate
CID 13190809
(3-acetylphenyl) 4-methoxy-3-nitrobenzoate
CID 7924231
(3-acetylphenyl) 4-[(2-methoxyphenoxy)methyl]benzoate
CID 126184010
1-[3-(4-ethyl-2-methoxyphenoxy)phenyl]ethanone
CID 107665209
[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 39114663
1-[3-methoxy-4-(3-methoxyphenyl)phenyl]ethanone
CID 20716225

Frequently Asked Questions

What is the IUPAC name of (4-acetyl-2-methoxyphenyl) 3-methoxybenzoate?
The IUPAC name of (4-acetyl-2-methoxyphenyl) 3-methoxybenzoate (CID 8868766) is (4-acetyl-2-methoxyphenyl) 3-methoxybenzoate.
What is the SMILES notation for (4-acetyl-2-methoxyphenyl) 3-methoxybenzoate?
The canonical SMILES for (4-acetyl-2-methoxyphenyl) 3-methoxybenzoate is COc1cccc(C(=O)Oc2ccc(C(C)=O)cc2OC)c1.
What is the InChIKey of (4-acetyl-2-methoxyphenyl) 3-methoxybenzoate?
The InChIKey is IYNIMPCMRKGNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O5/c1-11(18)12-7-8-15(16(10-12)21-3)22-17(19)13-5-4-6-14(9-13)20-2/h4-10H,1-3H3.
What are the key properties of (4-acetyl-2-methoxyphenyl) 3-methoxybenzoate?
(4-acetyl-2-methoxyphenyl) 3-methoxybenzoate has a molecular weight of 300.31 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyl-2-methoxyphenyl) 3-methoxybenzoate is sourced from PubChem (CID 8868766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).