3-[4-[(3-cyanophenyl)methoxy]phenyl]-3-ethoxypropanoic acid

C19H19NO4 — CID 122185438

IUPAC3-[4-[(3-cyanophenyl)methoxy]phenyl]-3-ethoxypropanoic acid
SMILESCCOC(CC(=O)O)c1ccc(OCc2cccc(C#N)c2)cc1
InChIInChI=1S/C19H19NO4/c1-2-23-18(11-19(21)22)16-6-8-17(9-7-16)24-13-15-5-3-4-14(10-15)12-20/h3-10,18H,2,11,13H2,1H3,(H,21,22)
InChIKeyWOIUQVLDFSAARL-UHFFFAOYSA-N
MW325.36 g/mol
LogP3.69
Rot. Bonds8

About 3-[4-[(3-cyanophenyl)methoxy]phenyl]-3-ethoxypropanoic acid

3-[4-[(3-cyanophenyl)methoxy]phenyl]-3-ethoxypropanoic acid (PubChem CID 122185438) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is 3-[4-[(3-cyanophenyl)methoxy]phenyl]-3-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-[(3-cyanophenyl)methoxy]phenyl]-3-ethoxypropanoic acid
PubChem CID122185438
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Name3-[4-[(3-cyanophenyl)methoxy]phenyl]-3-ethoxypropanoic acid
SMILESCCOC(CC(=O)O)c1ccc(OCc2cccc(C#N)c2)cc1
InChIInChI=1S/C19H19NO4/c1-2-23-18(11-19(21)22)16-6-8-17(9-7-16)24-13-15-5-3-4-14(10-15)12-20/h3-10,18H,2,11,13H2,1H3,(H,21,22)
InChIKeyWOIUQVLDFSAARL-UHFFFAOYSA-N
XLogP3.69
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-cyanophenyl)methoxy]phenyl]-3-ethoxypropanoic acid?
The IUPAC name of 3-[4-[(3-cyanophenyl)methoxy]phenyl]-3-ethoxypropanoic acid (CID 122185438) is 3-[4-[(3-cyanophenyl)methoxy]phenyl]-3-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-[(3-cyanophenyl)methoxy]phenyl]-3-ethoxypropanoic acid?
The canonical SMILES for 3-[4-[(3-cyanophenyl)methoxy]phenyl]-3-ethoxypropanoic acid is CCOC(CC(=O)O)c1ccc(OCc2cccc(C#N)c2)cc1.
What is the InChIKey of 3-[4-[(3-cyanophenyl)methoxy]phenyl]-3-ethoxypropanoic acid?
The InChIKey is WOIUQVLDFSAARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4/c1-2-23-18(11-19(21)22)16-6-8-17(9-7-16)24-13-15-5-3-4-14(10-15)12-20/h3-10,18H,2,11,13H2,1H3,(H,21,22).
What are the key properties of 3-[4-[(3-cyanophenyl)methoxy]phenyl]-3-ethoxypropanoic acid?
3-[4-[(3-cyanophenyl)methoxy]phenyl]-3-ethoxypropanoic acid has a molecular weight of 325.36 g/mol, XLogP of 3.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-cyanophenyl)methoxy]phenyl]-3-ethoxypropanoic acid is sourced from PubChem (CID 122185438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).