naphthalen-2-yl 4-(azetidin-3-yloxy)benzoate

C20H17NO3 — CID 167812440

IUPACnaphthalen-2-yl 4-(azetidin-3-yloxy)benzoate
SMILESO=C(Oc1ccc2ccccc2c1)c1ccc(OC2CNC2)cc1
InChIInChI=1S/C20H17NO3/c22-20(15-6-8-17(9-7-15)23-19-12-21-13-19)24-18-10-5-14-3-1-2-4-16(14)11-18/h1-11,19,21H,12-13H2
InChIKeyTZLQYNHWFUCQAH-UHFFFAOYSA-N
MW319.36 g/mol
LogP3.41
Rot. Bonds4

About naphthalen-2-yl 4-(azetidin-3-yloxy)benzoate

naphthalen-2-yl 4-(azetidin-3-yloxy)benzoate (PubChem CID 167812440) has the molecular formula C20H17NO3 and a molecular weight of 319.36 g/mol. Its IUPAC name is naphthalen-2-yl 4-(azetidin-3-yloxy)benzoate.

Molecular Properties

Compound Namenaphthalen-2-yl 4-(azetidin-3-yloxy)benzoate
PubChem CID167812440
Molecular FormulaC20H17NO3
Molecular Weight319.36 g/mol
Exact Mass319.12
IUPAC Namenaphthalen-2-yl 4-(azetidin-3-yloxy)benzoate
SMILESO=C(Oc1ccc2ccccc2c1)c1ccc(OC2CNC2)cc1
InChIInChI=1S/C20H17NO3/c22-20(15-6-8-17(9-7-15)23-19-12-21-13-19)24-18-10-5-14-3-1-2-4-16(14)11-18/h1-11,19,21H,12-13H2
InChIKeyTZLQYNHWFUCQAH-UHFFFAOYSA-N
XLogP3.41
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.41
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

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CID 23012279
(3-aminophenyl) naphthalene-2-carboxylate
CID 22761549
(3,4-dichlorophenyl) naphthalene-2-carboxylate
CID 7959552
[4-(3-naphthalen-2-yloxypiperidin-4-yl)phenyl] benzoate
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naphthalen-2-yl 4-hexoxybenzoate
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naphthalen-2-yl 4-(acetamidomethyl)benzoate
CID 43030693
CID 70139665
CID 70139665
naphthalen-2-yl 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoate
CID 7926804
2-amino-1-[4-(azetidin-3-yloxy)phenyl]ethanone
CID 170861053
[9-[3,6-bis(naphthalene-2-carbonyloxy)-9H-xanthen-9-yl]-6-(naphthalene-2-carbonyloxy)-9H-xanthen-3-yl] naphthalene-2-carboxylate
CID 139854828

Frequently Asked Questions

What is the IUPAC name of naphthalen-2-yl 4-(azetidin-3-yloxy)benzoate?
The IUPAC name of naphthalen-2-yl 4-(azetidin-3-yloxy)benzoate (CID 167812440) is naphthalen-2-yl 4-(azetidin-3-yloxy)benzoate.
What is the SMILES notation for naphthalen-2-yl 4-(azetidin-3-yloxy)benzoate?
The canonical SMILES for naphthalen-2-yl 4-(azetidin-3-yloxy)benzoate is O=C(Oc1ccc2ccccc2c1)c1ccc(OC2CNC2)cc1.
What is the InChIKey of naphthalen-2-yl 4-(azetidin-3-yloxy)benzoate?
The InChIKey is TZLQYNHWFUCQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO3/c22-20(15-6-8-17(9-7-15)23-19-12-21-13-19)24-18-10-5-14-3-1-2-4-16(14)11-18/h1-11,19,21H,12-13H2.
What are the key properties of naphthalen-2-yl 4-(azetidin-3-yloxy)benzoate?
naphthalen-2-yl 4-(azetidin-3-yloxy)benzoate has a molecular weight of 319.36 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-2-yl 4-(azetidin-3-yloxy)benzoate is sourced from PubChem (CID 167812440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).