3-methoxy-2-[2-(3-propan-2-yloxyphenoxy)phenyl]but-2-enoic acid

C20H22O5 — CID 66620411

IUPAC3-methoxy-2-[2-(3-propan-2-yloxyphenoxy)phenyl]but-2-enoic acid
SMILESCOC(C)=C(C(=O)O)c1ccccc1Oc1cccc(OC(C)C)c1
InChIInChI=1S/C20H22O5/c1-13(2)24-15-8-7-9-16(12-15)25-18-11-6-5-10-17(18)19(20(21)22)14(3)23-4/h5-13H,1-4H3,(H,21,22)
InChIKeyYOBMQOYSSLFKLF-UHFFFAOYSA-N
MW342.39 g/mol
LogP4.73
Rot. Bonds7

About 3-methoxy-2-[2-(3-propan-2-yloxyphenoxy)phenyl]but-2-enoic acid

3-methoxy-2-[2-(3-propan-2-yloxyphenoxy)phenyl]but-2-enoic acid (PubChem CID 66620411) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is 3-methoxy-2-[2-(3-propan-2-yloxyphenoxy)phenyl]but-2-enoic acid.

Molecular Properties

Compound Name3-methoxy-2-[2-(3-propan-2-yloxyphenoxy)phenyl]but-2-enoic acid
PubChem CID66620411
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name3-methoxy-2-[2-(3-propan-2-yloxyphenoxy)phenyl]but-2-enoic acid
SMILESCOC(C)=C(C(=O)O)c1ccccc1Oc1cccc(OC(C)C)c1
InChIInChI=1S/C20H22O5/c1-13(2)24-15-8-7-9-16(12-15)25-18-11-6-5-10-17(18)19(20(21)22)14(3)23-4/h5-13H,1-4H3,(H,21,22)
InChIKeyYOBMQOYSSLFKLF-UHFFFAOYSA-N
XLogP4.73
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[2-(3-propan-2-yloxyphenoxy)phenyl]but-2-enoic acid?
The IUPAC name of 3-methoxy-2-[2-(3-propan-2-yloxyphenoxy)phenyl]but-2-enoic acid (CID 66620411) is 3-methoxy-2-[2-(3-propan-2-yloxyphenoxy)phenyl]but-2-enoic acid.
What is the SMILES notation for 3-methoxy-2-[2-(3-propan-2-yloxyphenoxy)phenyl]but-2-enoic acid?
The canonical SMILES for 3-methoxy-2-[2-(3-propan-2-yloxyphenoxy)phenyl]but-2-enoic acid is COC(C)=C(C(=O)O)c1ccccc1Oc1cccc(OC(C)C)c1.
What is the InChIKey of 3-methoxy-2-[2-(3-propan-2-yloxyphenoxy)phenyl]but-2-enoic acid?
The InChIKey is YOBMQOYSSLFKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5/c1-13(2)24-15-8-7-9-16(12-15)25-18-11-6-5-10-17(18)19(20(21)22)14(3)23-4/h5-13H,1-4H3,(H,21,22).
What are the key properties of 3-methoxy-2-[2-(3-propan-2-yloxyphenoxy)phenyl]but-2-enoic acid?
3-methoxy-2-[2-(3-propan-2-yloxyphenoxy)phenyl]but-2-enoic acid has a molecular weight of 342.39 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[2-(3-propan-2-yloxyphenoxy)phenyl]but-2-enoic acid is sourced from PubChem (CID 66620411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).