(4-propoxyphenyl) 3-(methoxymethyl)benzoate

C18H20O4 — CID 55382877

IUPAC(4-propoxyphenyl) 3-(methoxymethyl)benzoate
SMILESCCCOc1ccc(OC(=O)c2cccc(COC)c2)cc1
InChIInChI=1S/C18H20O4/c1-3-11-21-16-7-9-17(10-8-16)22-18(19)15-6-4-5-14(12-15)13-20-2/h4-10,12H,3,11,13H2,1-2H3
InChIKeyMJEQXWBRFLBRAK-UHFFFAOYSA-N
MW300.35 g/mol
LogP3.84
Rot. Bonds7

About (4-propoxyphenyl) 3-(methoxymethyl)benzoate

(4-propoxyphenyl) 3-(methoxymethyl)benzoate (PubChem CID 55382877) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is (4-propoxyphenyl) 3-(methoxymethyl)benzoate.

Molecular Properties

Compound Name(4-propoxyphenyl) 3-(methoxymethyl)benzoate
PubChem CID55382877
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name(4-propoxyphenyl) 3-(methoxymethyl)benzoate
SMILESCCCOc1ccc(OC(=O)c2cccc(COC)c2)cc1
InChIInChI=1S/C18H20O4/c1-3-11-21-16-7-9-17(10-8-16)22-18(19)15-6-4-5-14(12-15)13-20-2/h4-10,12H,3,11,13H2,1-2H3
InChIKeyMJEQXWBRFLBRAK-UHFFFAOYSA-N
XLogP3.84
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl 3-(methoxymethyl)benzoate
CID 78846700
(4-propoxyphenyl) 3-cyanobenzoate
CID 7747650
phenyl 3-[(4-propylphenoxy)methyl]benzoate
CID 10736361
2-(4-chlorophenoxy)ethyl 3-(methoxymethyl)benzoate
CID 55386131
propyl 3-[4-(2-methoxyethoxy)benzoyl]oxybenzoate
CID 17169702
(4-hydroxyphenyl) 4-propoxybenzoate
CID 22925850
(4-methoxyphenyl) 3-butoxybenzoate
CID 23012333
2-(3-methylphenoxy)ethyl 3-(methoxymethyl)benzoate
CID 55386133
[4-(4-acetyloxyphenoxy)carbonylphenyl] 4-propoxybenzoate
CID 58981515
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-propoxybenzoate
CID 17161878
propyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17169670
methyl 3-[2-(2-propoxyethoxy)ethoxymethyl]benzoate
CID 157191874

Frequently Asked Questions

What is the IUPAC name of (4-propoxyphenyl) 3-(methoxymethyl)benzoate?
The IUPAC name of (4-propoxyphenyl) 3-(methoxymethyl)benzoate (CID 55382877) is (4-propoxyphenyl) 3-(methoxymethyl)benzoate.
What is the SMILES notation for (4-propoxyphenyl) 3-(methoxymethyl)benzoate?
The canonical SMILES for (4-propoxyphenyl) 3-(methoxymethyl)benzoate is CCCOc1ccc(OC(=O)c2cccc(COC)c2)cc1.
What is the InChIKey of (4-propoxyphenyl) 3-(methoxymethyl)benzoate?
The InChIKey is MJEQXWBRFLBRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c1-3-11-21-16-7-9-17(10-8-16)22-18(19)15-6-4-5-14(12-15)13-20-2/h4-10,12H,3,11,13H2,1-2H3.
What are the key properties of (4-propoxyphenyl) 3-(methoxymethyl)benzoate?
(4-propoxyphenyl) 3-(methoxymethyl)benzoate has a molecular weight of 300.35 g/mol, XLogP of 3.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propoxyphenyl) 3-(methoxymethyl)benzoate is sourced from PubChem (CID 55382877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).