2-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydro-2H-naphthalen-2-yl]acetic acid

C20H27NO4 — CID 23377814

IUPAC2-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydro-2H-naphthalen-2-yl]acetic acid
SMILESO=C(O)CC1CCc2cc(OCCCC3CCNCC3)ccc2C1=O
InChIInChI=1S/C20H27NO4/c22-19(23)13-16-4-3-15-12-17(5-6-18(15)20(16)24)25-11-1-2-14-7-9-21-10-8-14/h5-6,12,14,16,21H,1-4,7-11,13H2,(H,22,23)
InChIKeyAXPZXYPFVCHRGT-UHFFFAOYSA-N
MW345.44 g/mol
LogP3.07
Rot. Bonds7

About 2-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydro-2H-naphthalen-2-yl]acetic acid

2-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydro-2H-naphthalen-2-yl]acetic acid (PubChem CID 23377814) has the molecular formula C20H27NO4 and a molecular weight of 345.44 g/mol. Its IUPAC name is 2-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydro-2H-naphthalen-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydro-2H-naphthalen-2-yl]acetic acid
PubChem CID23377814
Molecular FormulaC20H27NO4
Molecular Weight345.44 g/mol
Exact Mass345.19
IUPAC Name2-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydro-2H-naphthalen-2-yl]acetic acid
SMILESO=C(O)CC1CCc2cc(OCCCC3CCNCC3)ccc2C1=O
InChIInChI=1S/C20H27NO4/c22-19(23)13-16-4-3-15-12-17(5-6-18(15)20(16)24)25-11-1-2-14-7-9-21-10-8-14/h5-6,12,14,16,21H,1-4,7-11,13H2,(H,22,23)
InChIKeyAXPZXYPFVCHRGT-UHFFFAOYSA-N
XLogP3.07
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(N-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydro-2H-naphthalen-2-yl]anilino)acetic acid
CID 23377815
2-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydroisoquinolin-2-yl]acetic acid
CID 10783789
2-[[6-(3-piperidin-4-ylpropoxy)-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]acetic acid
CID 23377825
3-[(2S)-6-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]propanoic acid
CID 129394210
4-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]piperidine
CID 26192461
2-(6-cyclotetradecyl-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)acetic acid
CID 131992439
tert-butyl N-[3-[[(6S)-5-oxo-6-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl]oxy]propyl]carbamate
CID 57022198
4-[3-(4-bromo-3-methylphenoxy)propyl]piperidine
CID 170313042
ethyl 6-butoxy-1-oxo-3,4-dihydro-2H-naphthalene-2-carboxylate
CID 71201469
[2-fluoro-4-(3-piperidin-4-ylpropoxy)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 71219283
2-[(1S)-5-[3-(4-isocyanophenoxy)propoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 170519421
4-[6-(4-methoxyphenyl)-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]butanoic acid
CID 143529160

Frequently Asked Questions

What is the IUPAC name of 2-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydro-2H-naphthalen-2-yl]acetic acid?
The IUPAC name of 2-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydro-2H-naphthalen-2-yl]acetic acid (CID 23377814) is 2-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydro-2H-naphthalen-2-yl]acetic acid.
What is the SMILES notation for 2-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydro-2H-naphthalen-2-yl]acetic acid?
The canonical SMILES for 2-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydro-2H-naphthalen-2-yl]acetic acid is O=C(O)CC1CCc2cc(OCCCC3CCNCC3)ccc2C1=O.
What is the InChIKey of 2-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydro-2H-naphthalen-2-yl]acetic acid?
The InChIKey is AXPZXYPFVCHRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4/c22-19(23)13-16-4-3-15-12-17(5-6-18(15)20(16)24)25-11-1-2-14-7-9-21-10-8-14/h5-6,12,14,16,21H,1-4,7-11,13H2,(H,22,23).
What are the key properties of 2-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydro-2H-naphthalen-2-yl]acetic acid?
2-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydro-2H-naphthalen-2-yl]acetic acid has a molecular weight of 345.44 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-oxo-6-(3-piperidin-4-ylpropoxy)-3,4-dihydro-2H-naphthalen-2-yl]acetic acid is sourced from PubChem (CID 23377814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).