(2S)-2-(2,3-dimethoxyphenyl)-3-(3-methoxyphenyl)propanoic acid

C18H20O5 — CID 99907324

IUPAC(2S)-2-(2,3-dimethoxyphenyl)-3-(3-methoxyphenyl)propanoic acid
SMILESCOc1cccc(C[C@H](C(=O)O)c2cccc(OC)c2OC)c1
InChIInChI=1S/C18H20O5/c1-21-13-7-4-6-12(10-13)11-15(18(19)20)14-8-5-9-16(22-2)17(14)23-3/h4-10,15H,11H2,1-3H3,(H,19,20)/t15-/m0/s1
InChIKeyYIFKAOBBODLCBC-HNNXBMFYSA-N
MW316.35 g/mol
LogP3.12
Rot. Bonds7

About (2S)-2-(2,3-dimethoxyphenyl)-3-(3-methoxyphenyl)propanoic acid

(2S)-2-(2,3-dimethoxyphenyl)-3-(3-methoxyphenyl)propanoic acid (PubChem CID 99907324) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is (2S)-2-(2,3-dimethoxyphenyl)-3-(3-methoxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,3-dimethoxyphenyl)-3-(3-methoxyphenyl)propanoic acid
PubChem CID99907324
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Name(2S)-2-(2,3-dimethoxyphenyl)-3-(3-methoxyphenyl)propanoic acid
SMILESCOc1cccc(C[C@H](C(=O)O)c2cccc(OC)c2OC)c1
InChIInChI=1S/C18H20O5/c1-21-13-7-4-6-12(10-13)11-15(18(19)20)14-8-5-9-16(22-2)17(14)23-3/h4-10,15H,11H2,1-3H3,(H,19,20)/t15-/m0/s1
InChIKeyYIFKAOBBODLCBC-HNNXBMFYSA-N
XLogP3.12
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2,3-bis(3-methoxyphenyl)propanoic acid
CID 42051269
3-(3-methoxyphenyl)-2-(3-methyl-4-pyridinyl)propanoic acid
CID 104572423
2-(5-chloro-2-methoxyphenyl)-3-(3-ethoxyphenyl)propanoic acid
CID 83954789
2-(2,6-dichlorophenyl)-3-(3-methoxyphenyl)propanoic acid
CID 82141109
2-(4-ethoxy-2-methylphenyl)-3-(3-methoxyphenyl)propanoic acid
CID 83955405
(2S)-2-(4-chlorophenyl)-3-(3-methoxyphenyl)propanoic acid
CID 42051145
3-(3-methoxyphenyl)-2-(2,4,6-trimethylphenyl)propanoic acid
CID 82141118
(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175
2-(3-methoxyphenyl)-3-(3-propan-2-yloxyphenyl)propanoic acid
CID 82095275
2-(2,3-dimethoxyphenyl)-2-hydroxyacetic acid
CID 54776000
3-(4-hydroxy-3-methoxyphenyl)-2-naphthalen-1-ylpropanoic acid
CID 83955219
3-(3-hydroxy-4-methoxyphenyl)-2-(2-methoxyphenyl)propanoic acid
CID 83950546

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dimethoxyphenyl)-3-(3-methoxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-(2,3-dimethoxyphenyl)-3-(3-methoxyphenyl)propanoic acid (CID 99907324) is (2S)-2-(2,3-dimethoxyphenyl)-3-(3-methoxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(2,3-dimethoxyphenyl)-3-(3-methoxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-(2,3-dimethoxyphenyl)-3-(3-methoxyphenyl)propanoic acid is COc1cccc(C[C@H](C(=O)O)c2cccc(OC)c2OC)c1.
What is the InChIKey of (2S)-2-(2,3-dimethoxyphenyl)-3-(3-methoxyphenyl)propanoic acid?
The InChIKey is YIFKAOBBODLCBC-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H20O5/c1-21-13-7-4-6-12(10-13)11-15(18(19)20)14-8-5-9-16(22-2)17(14)23-3/h4-10,15H,11H2,1-3H3,(H,19,20)/t15-/m0/s1.
What are the key properties of (2S)-2-(2,3-dimethoxyphenyl)-3-(3-methoxyphenyl)propanoic acid?
(2S)-2-(2,3-dimethoxyphenyl)-3-(3-methoxyphenyl)propanoic acid has a molecular weight of 316.35 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dimethoxyphenyl)-3-(3-methoxyphenyl)propanoic acid is sourced from PubChem (CID 99907324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).