3-(3-ethoxy-4-methoxyphenyl)oxetane-3-carboxylic acid

C13H16O5 — CID 116989347

IUPAC3-(3-ethoxy-4-methoxyphenyl)oxetane-3-carboxylic acid
SMILESCCOc1cc(C2(C(=O)O)COC2)ccc1OC
InChIInChI=1S/C13H16O5/c1-3-18-11-6-9(4-5-10(11)16-2)13(12(14)15)7-17-8-13/h4-6H,3,7-8H2,1-2H3,(H,14,15)
InChIKeySIRJKYKNDNRRFC-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.45
Rot. Bonds5

About 3-(3-ethoxy-4-methoxyphenyl)oxetane-3-carboxylic acid

3-(3-ethoxy-4-methoxyphenyl)oxetane-3-carboxylic acid (PubChem CID 116989347) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-(3-ethoxy-4-methoxyphenyl)oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-(3-ethoxy-4-methoxyphenyl)oxetane-3-carboxylic acid
PubChem CID116989347
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name3-(3-ethoxy-4-methoxyphenyl)oxetane-3-carboxylic acid
SMILESCCOc1cc(C2(C(=O)O)COC2)ccc1OC
InChIInChI=1S/C13H16O5/c1-3-18-11-6-9(4-5-10(11)16-2)13(12(14)15)7-17-8-13/h4-6H,3,7-8H2,1-2H3,(H,14,15)
InChIKeySIRJKYKNDNRRFC-UHFFFAOYSA-N
XLogP1.45
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(3-ethoxy-4-methoxyphenyl)oxetane-3-carboxylate
CID 116989348
1-[3-(3-chloro-4-ethoxyphenyl)oxetan-3-yl]ethanone
CID 116873724
1-(4-ethoxy-3-methylphenyl)cyclopropane-1-carboxylic acid
CID 82286246
1-(3-ethoxy-4-methylphenyl)cyclopropane-1-carboxylic acid
CID 134547519
3-(6-methoxynaphthalen-2-yl)oxetane-3-carboxylic acid
CID 116871824
1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione
CID 126457801
3-amino-N-(3-ethoxy-4-methoxyphenyl)oxolane-3-carboxamide
CID 64892534
1-(3-methoxy-4-methylphenyl)cyclopropane-1-carboxylic acid
CID 16770133
2-(3-ethoxy-4-methoxyphenyl)acetic acid
CID 7144569
3-ethoxy-4-methoxybenzoate
CID 7020473
ethane;1-(3-hydroxy-4-methoxyphenyl)cyclopropane-1-carboxylic acid
CID 143872791
2-[3-(4-ethoxy-3-methylphenyl)oxetan-3-yl]propanoic acid
CID 116872058

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxy-4-methoxyphenyl)oxetane-3-carboxylic acid?
The IUPAC name of 3-(3-ethoxy-4-methoxyphenyl)oxetane-3-carboxylic acid (CID 116989347) is 3-(3-ethoxy-4-methoxyphenyl)oxetane-3-carboxylic acid.
What is the SMILES notation for 3-(3-ethoxy-4-methoxyphenyl)oxetane-3-carboxylic acid?
The canonical SMILES for 3-(3-ethoxy-4-methoxyphenyl)oxetane-3-carboxylic acid is CCOc1cc(C2(C(=O)O)COC2)ccc1OC.
What is the InChIKey of 3-(3-ethoxy-4-methoxyphenyl)oxetane-3-carboxylic acid?
The InChIKey is SIRJKYKNDNRRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-3-18-11-6-9(4-5-10(11)16-2)13(12(14)15)7-17-8-13/h4-6H,3,7-8H2,1-2H3,(H,14,15).
What are the key properties of 3-(3-ethoxy-4-methoxyphenyl)oxetane-3-carboxylic acid?
3-(3-ethoxy-4-methoxyphenyl)oxetane-3-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxy-4-methoxyphenyl)oxetane-3-carboxylic acid is sourced from PubChem (CID 116989347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).