3-[3-[3-(3-cyanophenoxy)propoxy]phenyl]-2-methoxypropanoic acid

C20H21NO5 — CID 18443597

IUPAC3-[3-[3-(3-cyanophenoxy)propoxy]phenyl]-2-methoxypropanoic acid
SMILESCOC(Cc1cccc(OCCCOc2cccc(C#N)c2)c1)C(=O)O
InChIInChI=1S/C20H21NO5/c1-24-19(20(22)23)13-15-5-2-7-17(11-15)25-9-4-10-26-18-8-3-6-16(12-18)14-21/h2-3,5-8,11-12,19H,4,9-10,13H2,1H3,(H,22,23)
InChIKeyZPZPPQRWBMTPKM-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.05
Rot. Bonds10

About 3-[3-[3-(3-cyanophenoxy)propoxy]phenyl]-2-methoxypropanoic acid

3-[3-[3-(3-cyanophenoxy)propoxy]phenyl]-2-methoxypropanoic acid (PubChem CID 18443597) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is 3-[3-[3-(3-cyanophenoxy)propoxy]phenyl]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[3-[3-(3-cyanophenoxy)propoxy]phenyl]-2-methoxypropanoic acid
PubChem CID18443597
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name3-[3-[3-(3-cyanophenoxy)propoxy]phenyl]-2-methoxypropanoic acid
SMILESCOC(Cc1cccc(OCCCOc2cccc(C#N)c2)c1)C(=O)O
InChIInChI=1S/C20H21NO5/c1-24-19(20(22)23)13-15-5-2-7-17(11-15)25-9-4-10-26-18-8-3-6-16(12-18)14-21/h2-3,5-8,11-12,19H,4,9-10,13H2,1H3,(H,22,23)
InChIKeyZPZPPQRWBMTPKM-UHFFFAOYSA-N
XLogP3.05
TPSA88.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-3-[4-[3-[3-(methylamino)phenoxy]propoxy]phenyl]propanoic acid
CID 142194165
2-methoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoic acid
CID 3025998
2-methoxy-3-[3-[5-(4-phenoxyphenoxy)pentyl]phenyl]propanoic acid
CID 18443271
2-ethoxy-3-[3-[3-(4-phenylphenoxy)propoxy]phenyl]propanoic acid
CID 18443601
3-(5-oxohexoxy)benzonitrile
CID 62030651
3-(3-benzylsulfanylpropoxy)benzonitrile
CID 43289934
(2R)-3-(3-methoxyphenyl)-2-propoxypropanoic acid
CID 100542833
2-methoxy-3-[4-[4-(4-phenylphenoxy)butoxy]phenyl]propanoic acid
CID 18443550
(2R)-2-methoxy-3-phenylpropanoic acid
CID 72942339
3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 22686799
(2S)-2-methoxy-3-[4-[3-(4-methoxycarbonylphenoxy)propoxy]phenyl]propanoic acid
CID 69423428
(2S)-3-[4-(2-hydroxyethoxy)phenyl]-2-methoxypropanoic acid
CID 69421095

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(3-cyanophenoxy)propoxy]phenyl]-2-methoxypropanoic acid?
The IUPAC name of 3-[3-[3-(3-cyanophenoxy)propoxy]phenyl]-2-methoxypropanoic acid (CID 18443597) is 3-[3-[3-(3-cyanophenoxy)propoxy]phenyl]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[3-[3-(3-cyanophenoxy)propoxy]phenyl]-2-methoxypropanoic acid?
The canonical SMILES for 3-[3-[3-(3-cyanophenoxy)propoxy]phenyl]-2-methoxypropanoic acid is COC(Cc1cccc(OCCCOc2cccc(C#N)c2)c1)C(=O)O.
What is the InChIKey of 3-[3-[3-(3-cyanophenoxy)propoxy]phenyl]-2-methoxypropanoic acid?
The InChIKey is ZPZPPQRWBMTPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-24-19(20(22)23)13-15-5-2-7-17(11-15)25-9-4-10-26-18-8-3-6-16(12-18)14-21/h2-3,5-8,11-12,19H,4,9-10,13H2,1H3,(H,22,23).
What are the key properties of 3-[3-[3-(3-cyanophenoxy)propoxy]phenyl]-2-methoxypropanoic acid?
3-[3-[3-(3-cyanophenoxy)propoxy]phenyl]-2-methoxypropanoic acid has a molecular weight of 355.39 g/mol, XLogP of 3.05, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(3-cyanophenoxy)propoxy]phenyl]-2-methoxypropanoic acid is sourced from PubChem (CID 18443597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).