[6-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)naphthalen-2-yl] benzoate

C25H27NO2 — CID 54401385

IUPAC[6-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)naphthalen-2-yl] benzoate
SMILESCC(C)(CN1CCCC1)c1ccc2cc(OC(=O)c3ccccc3)ccc2c1
InChIInChI=1S/C25H27NO2/c1-25(2,18-26-14-6-7-15-26)22-12-10-21-17-23(13-11-20(21)16-22)28-24(27)19-8-4-3-5-9-19/h3-5,8-13,16-17H,6-7,14-15,18H2,1-2H3
InChIKeyVNRLPTVUHMDRBQ-UHFFFAOYSA-N
MW373.50 g/mol
LogP5.43
Rot. Bonds5

About [6-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)naphthalen-2-yl] benzoate

[6-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)naphthalen-2-yl] benzoate (PubChem CID 54401385) has the molecular formula C25H27NO2 and a molecular weight of 373.50 g/mol. Its IUPAC name is [6-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)naphthalen-2-yl] benzoate.

Molecular Properties

Compound Name[6-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)naphthalen-2-yl] benzoate
PubChem CID54401385
Molecular FormulaC25H27NO2
Molecular Weight373.50 g/mol
Exact Mass373.20
IUPAC Name[6-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)naphthalen-2-yl] benzoate
SMILESCC(C)(CN1CCCC1)c1ccc2cc(OC(=O)c3ccccc3)ccc2c1
InChIInChI=1S/C25H27NO2/c1-25(2,18-26-14-6-7-15-26)22-12-10-21-17-23(13-11-20(21)16-22)28-24(27)19-8-4-3-5-9-19/h3-5,8-13,16-17H,6-7,14-15,18H2,1-2H3
InChIKeyVNRLPTVUHMDRBQ-UHFFFAOYSA-N
XLogP5.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.50
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[1,1-bis(4-benzoyloxyphenyl)ethyl]phenyl] benzoate
CID 19918778
4-[6-(4-carboxyphenoxy)carbonylnaphthalen-2-yl]oxycarbonylbenzoic acid;ethane-1,2-diol
CID 68923390
phenyl 4-(2-methylbutan-2-yl)benzoate
CID 67160736
naphthalen-2-yl 4-methoxybenzoate
CID 532400
6-(2,4-dimethyl-4-phenylpentan-2-yl)oxynaphthalene-2-carboxylic acid
CID 163647200
phenyl 4-tert-butylbenzoate
CID 733785
[4-(2-methylbutan-2-yl)phenyl] 4-methoxybenzoate
CID 23010917
[6-(4-ethylbenzoyl)oxynaphthalen-2-yl] 4-ethylbenzoate
CID 59281890
2-(4-benzoyloxyphenyl)ethyl 6-benzoyloxynaphthalene-2-carboxylate
CID 142376943
[6-[2-(propan-2-ylamino)ethyl]naphthalen-2-yl] benzoate;hydrobromide
CID 70553384
3-[4-(3-carboxyphenoxy)carbonylbenzoyl]oxybenzoic acid
CID 70550616
[4-[1,1-bis[4-[4-(dinaphthalen-2-ylamino)benzoyl]oxyphenyl]ethyl]phenyl] 4-(dinaphthalen-2-ylamino)benzoate
CID 139957827

Frequently Asked Questions

What is the IUPAC name of [6-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)naphthalen-2-yl] benzoate?
The IUPAC name of [6-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)naphthalen-2-yl] benzoate (CID 54401385) is [6-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)naphthalen-2-yl] benzoate.
What is the SMILES notation for [6-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)naphthalen-2-yl] benzoate?
The canonical SMILES for [6-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)naphthalen-2-yl] benzoate is CC(C)(CN1CCCC1)c1ccc2cc(OC(=O)c3ccccc3)ccc2c1.
What is the InChIKey of [6-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)naphthalen-2-yl] benzoate?
The InChIKey is VNRLPTVUHMDRBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO2/c1-25(2,18-26-14-6-7-15-26)22-12-10-21-17-23(13-11-20(21)16-22)28-24(27)19-8-4-3-5-9-19/h3-5,8-13,16-17H,6-7,14-15,18H2,1-2H3.
What are the key properties of [6-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)naphthalen-2-yl] benzoate?
[6-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)naphthalen-2-yl] benzoate has a molecular weight of 373.50 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-methyl-1-pyrrolidin-1-ylpropan-2-yl)naphthalen-2-yl] benzoate is sourced from PubChem (CID 54401385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).