3-(3-methoxyphenyl)propanoic acid;2-phenoxyundecanoic acid

C27H38O6 — CID 70199280

IUPAC3-(3-methoxyphenyl)propanoic acid;2-phenoxyundecanoic acid
SMILESCCCCCCCCCC(Oc1ccccc1)C(=O)O.COc1cccc(CCC(=O)O)c1
InChIInChI=1S/C17H26O3.C10H12O3/c1-2-3-4-5-6-7-11-14-16(17(18)19)20-15-12-9-8-10-13-15;1-13-9-4-2-3-8(7-9)5-6-10(11)12/h8-10,12-13,16H,2-7,11,14H2,1H3,(H,18,19);2-4,7H,5-6H2,1H3,(H,11,12)
InChIKeyNHRRUGQNXHRREO-UHFFFAOYSA-N
MW458.60 g/mol
LogP6.37
Rot. Bonds15

About 3-(3-methoxyphenyl)propanoic acid;2-phenoxyundecanoic acid

3-(3-methoxyphenyl)propanoic acid;2-phenoxyundecanoic acid (PubChem CID 70199280) has the molecular formula C27H38O6 and a molecular weight of 458.60 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)propanoic acid;2-phenoxyundecanoic acid.

Molecular Properties

Compound Name3-(3-methoxyphenyl)propanoic acid;2-phenoxyundecanoic acid
PubChem CID70199280
Molecular FormulaC27H38O6
Molecular Weight458.60 g/mol
Exact Mass458.27
IUPAC Name3-(3-methoxyphenyl)propanoic acid;2-phenoxyundecanoic acid
SMILESCCCCCCCCCC(Oc1ccccc1)C(=O)O.COc1cccc(CCC(=O)O)c1
InChIInChI=1S/C17H26O3.C10H12O3/c1-2-3-4-5-6-7-11-14-16(17(18)19)20-15-12-9-8-10-13-15;1-13-9-4-2-3-8(7-9)5-6-10(11)12/h8-10,12-13,16H,2-7,11,14H2,1H3,(H,18,19);2-4,7H,5-6H2,1H3,(H,11,12)
InChIKeyNHRRUGQNXHRREO-UHFFFAOYSA-N
XLogP6.37
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(3-methoxyphenyl)propanoic acid;2-phenoxyundecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-methoxyphenyl)methoxy]dodecanoic acid
CID 67004671
(2R)-2-phenoxyhexanoic acid
CID 71401043
(2R)-2-(3-methoxyphenoxy)-3-phenylpropanoic acid
CID 100524279
potassium 2-phenoxyundecanoate
CID 70350230
sodium 2-phenoxyoctadecanoate
CID 141463853
methyl 3-(3-hexoxyphenyl)propanoate;3-phenylpropanoic acid
CID 175110743
1-methoxy-3-nonadecylbenzene
CID 154507578
(2R)-2-(4-methoxyphenoxy)-3-(3-methoxyphenyl)propanoic acid
CID 100542673
2-(2-methoxyphenoxy)decanoic acid
CID 21317194
2-phenoxyhexadecanethioic S-acid
CID 142789333
ethyl 2-phenoxydecanoate
CID 101000092
4-[3-(3-methoxyphenyl)propanoylamino]-5-phenylpentanoic acid
CID 120546697

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)propanoic acid;2-phenoxyundecanoic acid?
The IUPAC name of 3-(3-methoxyphenyl)propanoic acid;2-phenoxyundecanoic acid (CID 70199280) is 3-(3-methoxyphenyl)propanoic acid;2-phenoxyundecanoic acid.
What is the SMILES notation for 3-(3-methoxyphenyl)propanoic acid;2-phenoxyundecanoic acid?
The canonical SMILES for 3-(3-methoxyphenyl)propanoic acid;2-phenoxyundecanoic acid is CCCCCCCCCC(Oc1ccccc1)C(=O)O.COc1cccc(CCC(=O)O)c1.
What is the InChIKey of 3-(3-methoxyphenyl)propanoic acid;2-phenoxyundecanoic acid?
The InChIKey is NHRRUGQNXHRREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26O3.C10H12O3/c1-2-3-4-5-6-7-11-14-16(17(18)19)20-15-12-9-8-10-13-15;1-13-9-4-2-3-8(7-9)5-6-10(11)12/h8-10,12-13,16H,2-7,11,14H2,1H3,(H,18,19);2-4,7H,5-6H2,1H3,(H,11,12).
What are the key properties of 3-(3-methoxyphenyl)propanoic acid;2-phenoxyundecanoic acid?
3-(3-methoxyphenyl)propanoic acid;2-phenoxyundecanoic acid has a molecular weight of 458.60 g/mol, XLogP of 6.37, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)propanoic acid;2-phenoxyundecanoic acid is sourced from PubChem (CID 70199280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).