methyl 4-[4-(2-hydroxybutoxy)-3-phenylphenyl]butanoate

C21H26O4 — CID 22616555

IUPACmethyl 4-[4-(2-hydroxybutoxy)-3-phenylphenyl]butanoate
SMILESCCC(O)COc1ccc(CCCC(=O)OC)cc1-c1ccccc1
InChIInChI=1S/C21H26O4/c1-3-18(22)15-25-20-13-12-16(8-7-11-21(23)24-2)14-19(20)17-9-5-4-6-10-17/h4-6,9-10,12-14,18,22H,3,7-8,11,15H2,1-2H3
InChIKeyYVVFZHFLIJDUEV-UHFFFAOYSA-N
MW342.44 g/mol
LogP4.00
Rot. Bonds9

About methyl 4-[4-(2-hydroxybutoxy)-3-phenylphenyl]butanoate

methyl 4-[4-(2-hydroxybutoxy)-3-phenylphenyl]butanoate (PubChem CID 22616555) has the molecular formula C21H26O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is methyl 4-[4-(2-hydroxybutoxy)-3-phenylphenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-(2-hydroxybutoxy)-3-phenylphenyl]butanoate
PubChem CID22616555
Molecular FormulaC21H26O4
Molecular Weight342.44 g/mol
Exact Mass342.18
IUPAC Namemethyl 4-[4-(2-hydroxybutoxy)-3-phenylphenyl]butanoate
SMILESCCC(O)COc1ccc(CCCC(=O)OC)cc1-c1ccccc1
InChIInChI=1S/C21H26O4/c1-3-18(22)15-25-20-13-12-16(8-7-11-21(23)24-2)14-19(20)17-9-5-4-6-10-17/h4-6,9-10,12-14,18,22H,3,7-8,11,15H2,1-2H3
InChIKeyYVVFZHFLIJDUEV-UHFFFAOYSA-N
XLogP4.00
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(3-chlorobutoxy)-3-phenylphenyl]butanoic acid
CID 22616580
4-[4-(2-amino-2-oxoethoxy)-3-phenylphenyl]butanoic acid
CID 22616574
2-methyl-4-(4-pentoxy-3-phenylphenyl)butanoic acid
CID 174337519
methyl 4-(4-fluoro-3-phenoxyphenyl)butanoate
CID 150135778
(4-hexyl-2-phenylphenyl) hydrogen carbonate
CID 66629329
methyl 4-(4-butoxy-3-nitro-5-phenylphenyl)butanoate
CID 22616629
methyl 3-[3-bromo-4-(2-ethylbutoxy)phenyl]propanoate
CID 165347629
methyl 4-[4-[(R)-amino(phenyl)methyl]phenyl]butanoate
CID 10589054
2-(4-methoxy-3-phenylphenyl)ethanol
CID 117328990
methyl 3-[4-(4-phenylphenyl)phenyl]propanoate
CID 69206363
methyl 3-[4-[(2-fluorophenyl)methoxy]-3-naphthalen-2-ylphenyl]propanoate
CID 10287758
methyl 4-(3-hydroxyphenyl)butanoate
CID 54142007

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(2-hydroxybutoxy)-3-phenylphenyl]butanoate?
The IUPAC name of methyl 4-[4-(2-hydroxybutoxy)-3-phenylphenyl]butanoate (CID 22616555) is methyl 4-[4-(2-hydroxybutoxy)-3-phenylphenyl]butanoate.
What is the SMILES notation for methyl 4-[4-(2-hydroxybutoxy)-3-phenylphenyl]butanoate?
The canonical SMILES for methyl 4-[4-(2-hydroxybutoxy)-3-phenylphenyl]butanoate is CCC(O)COc1ccc(CCCC(=O)OC)cc1-c1ccccc1.
What is the InChIKey of methyl 4-[4-(2-hydroxybutoxy)-3-phenylphenyl]butanoate?
The InChIKey is YVVFZHFLIJDUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O4/c1-3-18(22)15-25-20-13-12-16(8-7-11-21(23)24-2)14-19(20)17-9-5-4-6-10-17/h4-6,9-10,12-14,18,22H,3,7-8,11,15H2,1-2H3.
What are the key properties of methyl 4-[4-(2-hydroxybutoxy)-3-phenylphenyl]butanoate?
methyl 4-[4-(2-hydroxybutoxy)-3-phenylphenyl]butanoate has a molecular weight of 342.44 g/mol, XLogP of 4.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(2-hydroxybutoxy)-3-phenylphenyl]butanoate is sourced from PubChem (CID 22616555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).