propyl 4-[(4-formylphenoxy)methyl]benzoate

C18H18O4 — CID 23411167

IUPACpropyl 4-[(4-formylphenoxy)methyl]benzoate
SMILESCCCOC(=O)c1ccc(COc2ccc(C=O)cc2)cc1
InChIInChI=1S/C18H18O4/c1-2-11-21-18(20)16-7-3-15(4-8-16)13-22-17-9-5-14(12-19)6-10-17/h3-10,12H,2,11,13H2,1H3
InChIKeyMSWQGMVNKKTNPF-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.64
Rot. Bonds7

About propyl 4-[(4-formylphenoxy)methyl]benzoate

propyl 4-[(4-formylphenoxy)methyl]benzoate (PubChem CID 23411167) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is propyl 4-[(4-formylphenoxy)methyl]benzoate.

Molecular Properties

Compound Namepropyl 4-[(4-formylphenoxy)methyl]benzoate
PubChem CID23411167
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Namepropyl 4-[(4-formylphenoxy)methyl]benzoate
SMILESCCCOC(=O)c1ccc(COc2ccc(C=O)cc2)cc1
InChIInChI=1S/C18H18O4/c1-2-11-21-18(20)16-7-3-15(4-8-16)13-22-17-9-5-14(12-19)6-10-17/h3-10,12H,2,11,13H2,1H3
InChIKeyMSWQGMVNKKTNPF-UHFFFAOYSA-N
XLogP3.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-[(4-phenylmethoxyphenyl)methylideneamino]benzoate
CID 4504442
butyl 4-[(4-fluorophenyl)methoxy]benzoate
CID 13176542
4-[[4-(2-methylpropanoyl)phenyl]methoxy]benzaldehyde
CID 87614640
propyl 4-butoxybenzoate
CID 43389566
4-[(4-propoxyphenoxy)methyl]benzamide
CID 24605968
propyl 2-(4-formylphenoxy)acetate
CID 17245126
hexadecyl 4-formylbenzoate
CID 13404983
ethyl 4-[(4-aminophenoxy)methyl]benzoate
CID 39109130
2-[2-(4-methoxybenzoyl)oxyethoxy]ethyl 4-formylbenzoate
CID 130305051
propyl 4-[(2-aminophenoxy)methyl]benzoate
CID 39109159
(4-formylphenyl) 4-octoxybenzoate
CID 4089388
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(4-formylbenzoyl)oxyethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-formylbenzoate
CID 57408109

Frequently Asked Questions

What is the IUPAC name of propyl 4-[(4-formylphenoxy)methyl]benzoate?
The IUPAC name of propyl 4-[(4-formylphenoxy)methyl]benzoate (CID 23411167) is propyl 4-[(4-formylphenoxy)methyl]benzoate.
What is the SMILES notation for propyl 4-[(4-formylphenoxy)methyl]benzoate?
The canonical SMILES for propyl 4-[(4-formylphenoxy)methyl]benzoate is CCCOC(=O)c1ccc(COc2ccc(C=O)cc2)cc1.
What is the InChIKey of propyl 4-[(4-formylphenoxy)methyl]benzoate?
The InChIKey is MSWQGMVNKKTNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-2-11-21-18(20)16-7-3-15(4-8-16)13-22-17-9-5-14(12-19)6-10-17/h3-10,12H,2,11,13H2,1H3.
What are the key properties of propyl 4-[(4-formylphenoxy)methyl]benzoate?
propyl 4-[(4-formylphenoxy)methyl]benzoate has a molecular weight of 298.34 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(4-formylphenoxy)methyl]benzoate is sourced from PubChem (CID 23411167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).