2-[4-[2-(1H-azonin-2-yl)-2-oxoethyl]phenyl]propanoic acid

C19H19NO3 — CID 174419506

IUPAC2-[4-[2-(1H-azonin-2-yl)-2-oxoethyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CC(=O)c2ccccccc[nH]2)cc1
InChIInChI=1S/C19H19NO3/c1-14(19(22)23)16-10-8-15(9-11-16)13-18(21)17-7-5-3-2-4-6-12-20-17/h2-12,14,20H,13H2,1H3,(H,22,23)/b4-2-,5-3-,12-6-,17-7-
InChIKeyHMICECKHHKRUFS-SOKHIQKJSA-N
MW309.37 g/mol
LogP3.75
Rot. Bonds5

About 2-[4-[2-(1H-azonin-2-yl)-2-oxoethyl]phenyl]propanoic acid

2-[4-[2-(1H-azonin-2-yl)-2-oxoethyl]phenyl]propanoic acid (PubChem CID 174419506) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-[4-[2-(1H-azonin-2-yl)-2-oxoethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[2-(1H-azonin-2-yl)-2-oxoethyl]phenyl]propanoic acid
PubChem CID174419506
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name2-[4-[2-(1H-azonin-2-yl)-2-oxoethyl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CC(=O)c2ccccccc[nH]2)cc1
InChIInChI=1S/C19H19NO3/c1-14(19(22)23)16-10-8-15(9-11-16)13-18(21)17-7-5-3-2-4-6-12-20-17/h2-12,14,20H,13H2,1H3,(H,22,23)/b4-2-,5-3-,12-6-,17-7-
InChIKeyHMICECKHHKRUFS-SOKHIQKJSA-N
XLogP3.75
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 141071561
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1H-azonin-2-yl)-2-oxoethyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[2-(1H-azonin-2-yl)-2-oxoethyl]phenyl]propanoic acid (CID 174419506) is 2-[4-[2-(1H-azonin-2-yl)-2-oxoethyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[2-(1H-azonin-2-yl)-2-oxoethyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[2-(1H-azonin-2-yl)-2-oxoethyl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(CC(=O)c2ccccccc[nH]2)cc1.
What is the InChIKey of 2-[4-[2-(1H-azonin-2-yl)-2-oxoethyl]phenyl]propanoic acid?
The InChIKey is HMICECKHHKRUFS-SOKHIQKJSA-N. The full InChI is InChI=1S/C19H19NO3/c1-14(19(22)23)16-10-8-15(9-11-16)13-18(21)17-7-5-3-2-4-6-12-20-17/h2-12,14,20H,13H2,1H3,(H,22,23)/b4-2-,5-3-,12-6-,17-7-.
What are the key properties of 2-[4-[2-(1H-azonin-2-yl)-2-oxoethyl]phenyl]propanoic acid?
2-[4-[2-(1H-azonin-2-yl)-2-oxoethyl]phenyl]propanoic acid has a molecular weight of 309.37 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1H-azonin-2-yl)-2-oxoethyl]phenyl]propanoic acid is sourced from PubChem (CID 174419506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).