4-(2-benzyl-3-methoxyphenyl)butanoic acid

C18H20O3 — CID 22324958

IUPAC4-(2-benzyl-3-methoxyphenyl)butanoic acid
SMILESCOc1cccc(CCCC(=O)O)c1Cc1ccccc1
InChIInChI=1S/C18H20O3/c1-21-17-11-5-9-15(10-6-12-18(19)20)16(17)13-14-7-3-2-4-8-14/h2-5,7-9,11H,6,10,12-13H2,1H3,(H,19,20)
InChIKeyFWVGIFXRXGEEHL-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.69
Rot. Bonds7

About 4-(2-benzyl-3-methoxyphenyl)butanoic acid

4-(2-benzyl-3-methoxyphenyl)butanoic acid (PubChem CID 22324958) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is 4-(2-benzyl-3-methoxyphenyl)butanoic acid.

Molecular Properties

Compound Name4-(2-benzyl-3-methoxyphenyl)butanoic acid
PubChem CID22324958
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name4-(2-benzyl-3-methoxyphenyl)butanoic acid
SMILESCOc1cccc(CCCC(=O)O)c1Cc1ccccc1
InChIInChI=1S/C18H20O3/c1-21-17-11-5-9-15(10-6-12-18(19)20)16(17)13-14-7-3-2-4-8-14/h2-5,7-9,11H,6,10,12-13H2,1H3,(H,19,20)
InChIKeyFWVGIFXRXGEEHL-UHFFFAOYSA-N
XLogP3.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-benzyl-1-methoxy-3-(2-phenylethyl)benzene
CID 173327548
4-(3-methoxy-2-methylphenyl)butanoic acid
CID 18626500
5-(2-methoxyphenyl)pentanoic acid
CID 25050817
4-[2-methoxy-6-(methoxymethyl)phenyl]butanoic acid
CID 115006348
4-(2,3-dimethoxyphenyl)butanoic acid;hydrochloride
CID 139764480
7-(2-methoxyphenyl)heptanoic acid
CID 59451681
3-(2-ethyl-3-methoxyphenyl)propanoic acid
CID 117297447
1-methoxy-2,3-bis(3-phenylpropyl)benzene
CID 57054570
3-benzyl-1,2-dibutyl-4-methoxybenzene
CID 70537049
3-[2-(fluoromethyl)-6-methoxyphenyl]propanoic acid
CID 117302932
8-(3-methoxy-2-methoxycarbonylphenyl)octanoic acid
CID 133052556
3-[3-(2-carboxyethyl)-5-[(2-methoxyphenyl)methyl]phenyl]propanoic acid
CID 67636560

Frequently Asked Questions

What is the IUPAC name of 4-(2-benzyl-3-methoxyphenyl)butanoic acid?
The IUPAC name of 4-(2-benzyl-3-methoxyphenyl)butanoic acid (CID 22324958) is 4-(2-benzyl-3-methoxyphenyl)butanoic acid.
What is the SMILES notation for 4-(2-benzyl-3-methoxyphenyl)butanoic acid?
The canonical SMILES for 4-(2-benzyl-3-methoxyphenyl)butanoic acid is COc1cccc(CCCC(=O)O)c1Cc1ccccc1.
What is the InChIKey of 4-(2-benzyl-3-methoxyphenyl)butanoic acid?
The InChIKey is FWVGIFXRXGEEHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O3/c1-21-17-11-5-9-15(10-6-12-18(19)20)16(17)13-14-7-3-2-4-8-14/h2-5,7-9,11H,6,10,12-13H2,1H3,(H,19,20).
What are the key properties of 4-(2-benzyl-3-methoxyphenyl)butanoic acid?
4-(2-benzyl-3-methoxyphenyl)butanoic acid has a molecular weight of 284.36 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-benzyl-3-methoxyphenyl)butanoic acid is sourced from PubChem (CID 22324958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).