[4-(3-naphthalen-2-yloxypiperidin-4-yl)phenyl] benzoate

C28H25NO3 — CID 139787567

IUPAC[4-(3-naphthalen-2-yloxypiperidin-4-yl)phenyl] benzoate
SMILESO=C(Oc1ccc(C2CCNCC2Oc2ccc3ccccc3c2)cc1)c1ccccc1
InChIInChI=1S/C28H25NO3/c30-28(22-7-2-1-3-8-22)32-24-13-11-21(12-14-24)26-16-17-29-19-27(26)31-25-15-10-20-6-4-5-9-23(20)18-25/h1-15,18,26-27,29H,16-17,19H2
InChIKeyJRUDKCZFCDLWOY-UHFFFAOYSA-N
MW423.51 g/mol
LogP5.58
Rot. Bonds5

About [4-(3-naphthalen-2-yloxypiperidin-4-yl)phenyl] benzoate

[4-(3-naphthalen-2-yloxypiperidin-4-yl)phenyl] benzoate (PubChem CID 139787567) has the molecular formula C28H25NO3 and a molecular weight of 423.51 g/mol. Its IUPAC name is [4-(3-naphthalen-2-yloxypiperidin-4-yl)phenyl] benzoate.

Molecular Properties

Compound Name[4-(3-naphthalen-2-yloxypiperidin-4-yl)phenyl] benzoate
PubChem CID139787567
Molecular FormulaC28H25NO3
Molecular Weight423.51 g/mol
Exact Mass423.18
IUPAC Name[4-(3-naphthalen-2-yloxypiperidin-4-yl)phenyl] benzoate
SMILESO=C(Oc1ccc(C2CCNCC2Oc2ccc3ccccc3c2)cc1)c1ccccc1
InChIInChI=1S/C28H25NO3/c30-28(22-7-2-1-3-8-22)32-24-13-11-21(12-14-24)26-16-17-29-19-27(26)31-25-15-10-20-6-4-5-9-23(20)18-25/h1-15,18,26-27,29H,16-17,19H2
InChIKeyJRUDKCZFCDLWOY-UHFFFAOYSA-N
XLogP5.58
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;(4-phenylpiperidin-3-yl) benzoate
CID 90732445
[(E)-3-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]prop-2-enyl] benzoate
CID 22127492
[(3S,4S)-4-phenylpiperidin-3-yl] 4-(4-methoxyphenyl)benzoate
CID 59674874
2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]ethyl 4-hydroxybenzoate
CID 22127458
naphthalen-2-yl 4-(azetidin-3-yloxy)benzoate
CID 167812440
2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]acetic acid
CID 22127042
tert-butyl formate;2-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]-1-phenylethanone
CID 174398005
[(3R,4R)-4-phenylpiperidin-3-yl] acetate
CID 59674879
4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]-N-(3-oxo-3-phenylpropyl)benzamide
CID 22126678
methyl 3-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]benzoate
CID 54453046
5-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenyl]pentanoic acid
CID 174421641
1-[4-[3-(naphthalen-2-ylmethoxy)piperidin-4-yl]phenoxy]-3-phenoxypropan-2-ol;2,2,2-trifluoroacetic acid
CID 22128680

Frequently Asked Questions

What is the IUPAC name of [4-(3-naphthalen-2-yloxypiperidin-4-yl)phenyl] benzoate?
The IUPAC name of [4-(3-naphthalen-2-yloxypiperidin-4-yl)phenyl] benzoate (CID 139787567) is [4-(3-naphthalen-2-yloxypiperidin-4-yl)phenyl] benzoate.
What is the SMILES notation for [4-(3-naphthalen-2-yloxypiperidin-4-yl)phenyl] benzoate?
The canonical SMILES for [4-(3-naphthalen-2-yloxypiperidin-4-yl)phenyl] benzoate is O=C(Oc1ccc(C2CCNCC2Oc2ccc3ccccc3c2)cc1)c1ccccc1.
What is the InChIKey of [4-(3-naphthalen-2-yloxypiperidin-4-yl)phenyl] benzoate?
The InChIKey is JRUDKCZFCDLWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO3/c30-28(22-7-2-1-3-8-22)32-24-13-11-21(12-14-24)26-16-17-29-19-27(26)31-25-15-10-20-6-4-5-9-23(20)18-25/h1-15,18,26-27,29H,16-17,19H2.
What are the key properties of [4-(3-naphthalen-2-yloxypiperidin-4-yl)phenyl] benzoate?
[4-(3-naphthalen-2-yloxypiperidin-4-yl)phenyl] benzoate has a molecular weight of 423.51 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-naphthalen-2-yloxypiperidin-4-yl)phenyl] benzoate is sourced from PubChem (CID 139787567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).