(5-butyl-2-methoxyphenyl) 3-phenylpropanoate

C20H24O3 — CID 69351156

IUPAC(5-butyl-2-methoxyphenyl) 3-phenylpropanoate
SMILESCCCCc1ccc(OC)c(OC(=O)CCc2ccccc2)c1
InChIInChI=1S/C20H24O3/c1-3-4-8-17-11-13-18(22-2)19(15-17)23-20(21)14-12-16-9-6-5-7-10-16/h5-7,9-11,13,15H,3-4,8,12,14H2,1-2H3
InChIKeyMBOQJAZGDIPTGX-UHFFFAOYSA-N
MW312.41 g/mol
LogP4.58
Rot. Bonds8

About (5-butyl-2-methoxyphenyl) 3-phenylpropanoate

(5-butyl-2-methoxyphenyl) 3-phenylpropanoate (PubChem CID 69351156) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is (5-butyl-2-methoxyphenyl) 3-phenylpropanoate.

Molecular Properties

Compound Name(5-butyl-2-methoxyphenyl) 3-phenylpropanoate
PubChem CID69351156
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name(5-butyl-2-methoxyphenyl) 3-phenylpropanoate
SMILESCCCCc1ccc(OC)c(OC(=O)CCc2ccccc2)c1
InChIInChI=1S/C20H24O3/c1-3-4-8-17-11-13-18(22-2)19(15-17)23-20(21)14-12-16-9-6-5-7-10-16/h5-7,9-11,13,15H,3-4,8,12,14H2,1-2H3
InChIKeyMBOQJAZGDIPTGX-UHFFFAOYSA-N
XLogP4.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-decyl-2-pentanoyloxyphenyl) pentanoate
CID 90024332
N-[(3,4-dimethoxyphenyl)methyl]-N-ethyl-3-phenylpropanamide
CID 78808087
(2-bromo-4-phenylphenyl) 3-(3,4-dimethoxyphenyl)propanoate
CID 19220763
(4-ethyl-2-methoxyphenyl) 3-(4-methylphenyl)propanoate
CID 176892680
N-butyl-2-[3-(3,4-dimethoxyphenyl)propanoyl-(2-phenylethyl)amino]butanamide
CID 132718142
(2-methoxyphenyl) octanoate
CID 68908014
(2-methoxyphenyl) dodecanoate
CID 139927041
butylbenzene;carbonic acid
CID 158278492
[2-(benzylamino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)propanoate
CID 55325328
N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
CID 803893
(2-methoxyphenyl) 3-(4-cyanophenyl)propanoate
CID 41484194
acetylene;methoxymethane;methyl 3-phenylpropanoate
CID 142087261

Frequently Asked Questions

What is the IUPAC name of (5-butyl-2-methoxyphenyl) 3-phenylpropanoate?
The IUPAC name of (5-butyl-2-methoxyphenyl) 3-phenylpropanoate (CID 69351156) is (5-butyl-2-methoxyphenyl) 3-phenylpropanoate.
What is the SMILES notation for (5-butyl-2-methoxyphenyl) 3-phenylpropanoate?
The canonical SMILES for (5-butyl-2-methoxyphenyl) 3-phenylpropanoate is CCCCc1ccc(OC)c(OC(=O)CCc2ccccc2)c1.
What is the InChIKey of (5-butyl-2-methoxyphenyl) 3-phenylpropanoate?
The InChIKey is MBOQJAZGDIPTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O3/c1-3-4-8-17-11-13-18(22-2)19(15-17)23-20(21)14-12-16-9-6-5-7-10-16/h5-7,9-11,13,15H,3-4,8,12,14H2,1-2H3.
What are the key properties of (5-butyl-2-methoxyphenyl) 3-phenylpropanoate?
(5-butyl-2-methoxyphenyl) 3-phenylpropanoate has a molecular weight of 312.41 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-butyl-2-methoxyphenyl) 3-phenylpropanoate is sourced from PubChem (CID 69351156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).