ethyl 3-[(5S)-5-naphthalen-1-ylhexyl]benzoate;hydrochloride

C25H29ClO2 — CID 161499838

IUPACethyl 3-[(5S)-5-naphthalen-1-ylhexyl]benzoate;hydrochloride
SMILESCCOC(=O)c1cccc(CCCC[C@H](C)c2cccc3ccccc23)c1.Cl
InChIInChI=1S/C25H28O2.ClH/c1-3-27-25(26)22-15-8-12-20(18-22)11-5-4-10-19(2)23-17-9-14-21-13-6-7-16-24(21)23;/h6-9,12-19H,3-5,10-11H2,1-2H3;1H/t19-;/m0./s1
InChIKeyILNAFTLLANVNGG-FYZYNONXSA-N
MW396.96 g/mol
LogP6.95
Rot. Bonds8

About ethyl 3-[(5S)-5-naphthalen-1-ylhexyl]benzoate;hydrochloride

ethyl 3-[(5S)-5-naphthalen-1-ylhexyl]benzoate;hydrochloride (PubChem CID 161499838) has the molecular formula C25H29ClO2 and a molecular weight of 396.96 g/mol. Its IUPAC name is ethyl 3-[(5S)-5-naphthalen-1-ylhexyl]benzoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-[(5S)-5-naphthalen-1-ylhexyl]benzoate;hydrochloride
PubChem CID161499838
Molecular FormulaC25H29ClO2
Molecular Weight396.96 g/mol
Exact Mass396.19
IUPAC Nameethyl 3-[(5S)-5-naphthalen-1-ylhexyl]benzoate;hydrochloride
SMILESCCOC(=O)c1cccc(CCCC[C@H](C)c2cccc3ccccc23)c1.Cl
InChIInChI=1S/C25H28O2.ClH/c1-3-27-25(26)22-15-8-12-20(18-22)11-5-4-10-19(2)23-17-9-14-21-13-6-7-16-24(21)23;/h6-9,12-19H,3-5,10-11H2,1-2H3;1H/t19-;/m0./s1
InChIKeyILNAFTLLANVNGG-FYZYNONXSA-N
XLogP6.95
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.96
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-oxobutyl)benzoate
CID 23468111
ethyl acetate;ethyl 3-butylbenzoate
CID 158218929
ethyl 3-(aminomethyl)benzoate
CID 15079215
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 3-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]benzoate
CID 122582431
ethyl 3-[(dimethylamino)methyl]benzoate
CID 118181907
benzyl (3R)-3-naphthalen-1-ylbutanoate
CID 170621952
propyl 3-(3-hydroxypropyl)benzoate
CID 10443536
(3-butylbenzoyl) 3-butylbenzoate
CID 139993178
ethyl 3-[[(2S)-4-phenylbutan-2-yl]carbamothioylamino]benzoate
CID 100662498
3-[[2-[(4S)-4-naphthalen-1-ylpentyl]morpholin-4-yl]methyl]benzoic acid;dihydrochloride
CID 159774736
methyl 3-[(4S)-4,5-diamino-5-oxopentyl]benzoate;hydrochloride
CID 69266366

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(5S)-5-naphthalen-1-ylhexyl]benzoate;hydrochloride?
The IUPAC name of ethyl 3-[(5S)-5-naphthalen-1-ylhexyl]benzoate;hydrochloride (CID 161499838) is ethyl 3-[(5S)-5-naphthalen-1-ylhexyl]benzoate;hydrochloride.
What is the SMILES notation for ethyl 3-[(5S)-5-naphthalen-1-ylhexyl]benzoate;hydrochloride?
The canonical SMILES for ethyl 3-[(5S)-5-naphthalen-1-ylhexyl]benzoate;hydrochloride is CCOC(=O)c1cccc(CCCC[C@H](C)c2cccc3ccccc23)c1.Cl.
What is the InChIKey of ethyl 3-[(5S)-5-naphthalen-1-ylhexyl]benzoate;hydrochloride?
The InChIKey is ILNAFTLLANVNGG-FYZYNONXSA-N. The full InChI is InChI=1S/C25H28O2.ClH/c1-3-27-25(26)22-15-8-12-20(18-22)11-5-4-10-19(2)23-17-9-14-21-13-6-7-16-24(21)23;/h6-9,12-19H,3-5,10-11H2,1-2H3;1H/t19-;/m0./s1.
What are the key properties of ethyl 3-[(5S)-5-naphthalen-1-ylhexyl]benzoate;hydrochloride?
ethyl 3-[(5S)-5-naphthalen-1-ylhexyl]benzoate;hydrochloride has a molecular weight of 396.96 g/mol, XLogP of 6.95, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(5S)-5-naphthalen-1-ylhexyl]benzoate;hydrochloride is sourced from PubChem (CID 161499838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).