3-[2-(4-methoxyphenyl)ethyl]oxane-3-carboxylic acid

C15H20O4 — CID 103719445

IUPAC3-[2-(4-methoxyphenyl)ethyl]oxane-3-carboxylic acid
SMILESCOc1ccc(CCC2(C(=O)O)CCCOC2)cc1
InChIInChI=1S/C15H20O4/c1-18-13-5-3-12(4-6-13)7-9-15(14(16)17)8-2-10-19-11-15/h3-6H,2,7-11H2,1H3,(H,16,17)
InChIKeyMMZUCJNFHNNQKD-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.51
Rot. Bonds5

About 3-[2-(4-methoxyphenyl)ethyl]oxane-3-carboxylic acid

3-[2-(4-methoxyphenyl)ethyl]oxane-3-carboxylic acid (PubChem CID 103719445) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-[2-(4-methoxyphenyl)ethyl]oxane-3-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4-methoxyphenyl)ethyl]oxane-3-carboxylic acid
PubChem CID103719445
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name3-[2-(4-methoxyphenyl)ethyl]oxane-3-carboxylic acid
SMILESCOc1ccc(CCC2(C(=O)O)CCCOC2)cc1
InChIInChI=1S/C15H20O4/c1-18-13-5-3-12(4-6-13)7-9-15(14(16)17)8-2-10-19-11-15/h3-6H,2,7-11H2,1H3,(H,16,17)
InChIKeyMMZUCJNFHNNQKD-UHFFFAOYSA-N
XLogP2.51
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(4-methoxyphenyl)ethyl]oxan-3-amine
CID 65445668
1-[2-(4-methoxyphenyl)ethyl]-3-methylcyclopentane-1-carboxylic acid
CID 79428861
1-[(4-methoxyphenyl)methyl]cyclohexane-1-carboxylic acid
CID 22660130
3-(3-phenylpropyl)oxolane-3-carboxylic acid
CID 62738542
3-[(3-methoxy-N-methylanilino)methyl]oxane-3-carboxylic acid
CID 63745893
4-benzyl-1-[3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid
CID 22241020
[3-[2-(4-methoxyphenoxy)ethyl]oxan-3-yl]methanol
CID 66060087
4-[[(4-methoxyphenyl)methyl-methylamino]methyl]oxane-4-carboxylic acid
CID 62390142
2-(4-methoxyphenyl)acetic acid;oxolane
CID 67598100
1-[(4-methoxyphenoxy)methyl]cyclopentane-1-carboxylic acid
CID 82131438
1-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 43396506
3-(2-thiophen-2-ylethyl)oxolane-3-carboxylic acid
CID 63774395

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-methoxyphenyl)ethyl]oxane-3-carboxylic acid?
The IUPAC name of 3-[2-(4-methoxyphenyl)ethyl]oxane-3-carboxylic acid (CID 103719445) is 3-[2-(4-methoxyphenyl)ethyl]oxane-3-carboxylic acid.
What is the SMILES notation for 3-[2-(4-methoxyphenyl)ethyl]oxane-3-carboxylic acid?
The canonical SMILES for 3-[2-(4-methoxyphenyl)ethyl]oxane-3-carboxylic acid is COc1ccc(CCC2(C(=O)O)CCCOC2)cc1.
What is the InChIKey of 3-[2-(4-methoxyphenyl)ethyl]oxane-3-carboxylic acid?
The InChIKey is MMZUCJNFHNNQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-18-13-5-3-12(4-6-13)7-9-15(14(16)17)8-2-10-19-11-15/h3-6H,2,7-11H2,1H3,(H,16,17).
What are the key properties of 3-[2-(4-methoxyphenyl)ethyl]oxane-3-carboxylic acid?
3-[2-(4-methoxyphenyl)ethyl]oxane-3-carboxylic acid has a molecular weight of 264.32 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-methoxyphenyl)ethyl]oxane-3-carboxylic acid is sourced from PubChem (CID 103719445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).