6-[2-[[[4-[2-(oxetan-3-yl)ethynyl]benzoyl]amino]methyl]phenoxy]hexanoic acid

C25H27NO5 — CID 123930894

IUPAC6-[2-[[[4-[2-(oxetan-3-yl)ethynyl]benzoyl]amino]methyl]phenoxy]hexanoic acid
SMILESO=C(O)CCCCCOc1ccccc1CNC(=O)c1ccc(C#CC2COC2)cc1
InChIInChI=1S/C25H27NO5/c27-24(28)8-2-1-5-15-31-23-7-4-3-6-22(23)16-26-25(29)21-13-11-19(12-14-21)9-10-20-17-30-18-20/h3-4,6-7,11-14,20H,1-2,5,8,15-18H2,(H,26,29)(H,27,28)
InChIKeyZMOXZZCOLOWXFH-UHFFFAOYSA-N
MW421.49 g/mol
LogP3.64
Rot. Bonds10

About 6-[2-[[[4-[2-(oxetan-3-yl)ethynyl]benzoyl]amino]methyl]phenoxy]hexanoic acid

6-[2-[[[4-[2-(oxetan-3-yl)ethynyl]benzoyl]amino]methyl]phenoxy]hexanoic acid (PubChem CID 123930894) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is 6-[2-[[[4-[2-(oxetan-3-yl)ethynyl]benzoyl]amino]methyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[[[4-[2-(oxetan-3-yl)ethynyl]benzoyl]amino]methyl]phenoxy]hexanoic acid
PubChem CID123930894
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name6-[2-[[[4-[2-(oxetan-3-yl)ethynyl]benzoyl]amino]methyl]phenoxy]hexanoic acid
SMILESO=C(O)CCCCCOc1ccccc1CNC(=O)c1ccc(C#CC2COC2)cc1
InChIInChI=1S/C25H27NO5/c27-24(28)8-2-1-5-15-31-23-7-4-3-6-22(23)16-26-25(29)21-13-11-19(12-14-21)9-10-20-17-30-18-20/h3-4,6-7,11-14,20H,1-2,5,8,15-18H2,(H,26,29)(H,27,28)
InChIKeyZMOXZZCOLOWXFH-UHFFFAOYSA-N
XLogP3.64
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[2-[dideuterio-[[4-[2-(oxetan-3-yl)ethynyl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 121270611
6-[2-[[(6-fluoropyridine-3-carbonyl)amino]methyl]phenoxy]hexanoic acid
CID 123766633
6-[2-[[4-(2-cyclopropylethynyl)-N-propan-2-ylanilino]-deuteriomethyl]phenoxy]hexanoic acid
CID 121270482
CID 145061050
CID 145061050
5-(2-ethylphenoxy)pentanoic acid
CID 43351498
6-[2-[[[4-(furan-2-yl)benzoyl]amino]methyl]-4-methylphenoxy]hexanoic acid
CID 123514212
9-[2-(3-carboxypropoxy)phenoxy]nonanoic acid
CID 18795798
6-[2-[deuterio-[[4-(1-methoxycyclopropyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-[2-(1-methylazetidin-3-yl)ethynyl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[propan-2-yl-[4-(3,3,3-trifluoroprop-1-ynyl)benzoyl]amino]methyl]phenoxy]hexanoic acid
CID 157071922
6-[2-[[[5-(furan-2-yl)-3,6-dioxopiperazine-2-carbonyl]amino]methyl]phenoxy]hexanoic acid
CID 123731747
6-[2-[[5-methyl-2-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-4,5-dihydroimidazol-1-yl]methyl]phenoxy]hexanoic acid
CID 126583782
6-[2-(5-carboxypentoxy)anilino]hexanoic acid
CID 69475364
6-[2-[dideuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 121270928

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[[4-[2-(oxetan-3-yl)ethynyl]benzoyl]amino]methyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[2-[[[4-[2-(oxetan-3-yl)ethynyl]benzoyl]amino]methyl]phenoxy]hexanoic acid (CID 123930894) is 6-[2-[[[4-[2-(oxetan-3-yl)ethynyl]benzoyl]amino]methyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[[[4-[2-(oxetan-3-yl)ethynyl]benzoyl]amino]methyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[[[4-[2-(oxetan-3-yl)ethynyl]benzoyl]amino]methyl]phenoxy]hexanoic acid is O=C(O)CCCCCOc1ccccc1CNC(=O)c1ccc(C#CC2COC2)cc1.
What is the InChIKey of 6-[2-[[[4-[2-(oxetan-3-yl)ethynyl]benzoyl]amino]methyl]phenoxy]hexanoic acid?
The InChIKey is ZMOXZZCOLOWXFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5/c27-24(28)8-2-1-5-15-31-23-7-4-3-6-22(23)16-26-25(29)21-13-11-19(12-14-21)9-10-20-17-30-18-20/h3-4,6-7,11-14,20H,1-2,5,8,15-18H2,(H,26,29)(H,27,28).
What are the key properties of 6-[2-[[[4-[2-(oxetan-3-yl)ethynyl]benzoyl]amino]methyl]phenoxy]hexanoic acid?
6-[2-[[[4-[2-(oxetan-3-yl)ethynyl]benzoyl]amino]methyl]phenoxy]hexanoic acid has a molecular weight of 421.49 g/mol, XLogP of 3.64, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[[4-[2-(oxetan-3-yl)ethynyl]benzoyl]amino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 123930894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).