2-[3-(4-formyl-2-methoxyphenoxy)propoxy]benzoate

C18H17O6- — CID 2292072

IUPAC2-[3-(4-formyl-2-methoxyphenoxy)propoxy]benzoate
SMILESCOc1cc(C=O)ccc1OCCCOc1ccccc1C(=O)[O-]
InChIInChI=1S/C18H18O6/c1-22-17-11-13(12-19)7-8-16(17)24-10-4-9-23-15-6-3-2-5-14(15)18(20)21/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,20,21)/p-1
InChIKeyARMODUMADBVIPT-UHFFFAOYSA-M
MW329.33 g/mol
LogP1.72
Rot. Bonds9

About 2-[3-(4-formyl-2-methoxyphenoxy)propoxy]benzoate

2-[3-(4-formyl-2-methoxyphenoxy)propoxy]benzoate (PubChem CID 2292072) has the molecular formula C18H17O6- and a molecular weight of 329.33 g/mol. Its IUPAC name is 2-[3-(4-formyl-2-methoxyphenoxy)propoxy]benzoate.

Molecular Properties

Compound Name2-[3-(4-formyl-2-methoxyphenoxy)propoxy]benzoate
PubChem CID2292072
Molecular FormulaC18H17O6-
Molecular Weight329.33 g/mol
Exact Mass329.10
IUPAC Name2-[3-(4-formyl-2-methoxyphenoxy)propoxy]benzoate
SMILESCOc1cc(C=O)ccc1OCCCOc1ccccc1C(=O)[O-]
InChIInChI=1S/C18H18O6/c1-22-17-11-13(12-19)7-8-16(17)24-10-4-9-23-15-6-3-2-5-14(15)18(20)21/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,20,21)/p-1
InChIKeyARMODUMADBVIPT-UHFFFAOYSA-M
XLogP1.72
TPSA84.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.33
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 3738735
(4-formyl-2-methoxyphenyl) 2-propoxybenzoate
CID 23013443
4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde
CID 101048187
4-(2-hydroxyethoxy)-3-methoxybenzaldehyde
CID 3152712
4-(8-hydroxyoctoxy)-3-methoxybenzaldehyde
CID 59839085
3-methoxy-4-phenylmethoxybenzaldehyde
CID 161042191
3-methoxy-4-[2-(3-methoxypropoxy)ethoxy]benzaldehyde
CID 103179915
4-[3-(3,5-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde
CID 2284376
4-[(Z)-4-(4-formyl-2-methoxyphenoxy)but-2-enoxy]-3-methoxybenzaldehyde
CID 53375790
4-[3-(2,5-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde
CID 2264220
zinc bis(2-butoxybenzoate)
CID 67242742
4-[3-(4-bromo-2,6-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde
CID 2282859

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-formyl-2-methoxyphenoxy)propoxy]benzoate?
The IUPAC name of 2-[3-(4-formyl-2-methoxyphenoxy)propoxy]benzoate (CID 2292072) is 2-[3-(4-formyl-2-methoxyphenoxy)propoxy]benzoate.
What is the SMILES notation for 2-[3-(4-formyl-2-methoxyphenoxy)propoxy]benzoate?
The canonical SMILES for 2-[3-(4-formyl-2-methoxyphenoxy)propoxy]benzoate is COc1cc(C=O)ccc1OCCCOc1ccccc1C(=O)[O-].
What is the InChIKey of 2-[3-(4-formyl-2-methoxyphenoxy)propoxy]benzoate?
The InChIKey is ARMODUMADBVIPT-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H18O6/c1-22-17-11-13(12-19)7-8-16(17)24-10-4-9-23-15-6-3-2-5-14(15)18(20)21/h2-3,5-8,11-12H,4,9-10H2,1H3,(H,20,21)/p-1.
What are the key properties of 2-[3-(4-formyl-2-methoxyphenoxy)propoxy]benzoate?
2-[3-(4-formyl-2-methoxyphenoxy)propoxy]benzoate has a molecular weight of 329.33 g/mol, XLogP of 1.72, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-formyl-2-methoxyphenoxy)propoxy]benzoate is sourced from PubChem (CID 2292072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).