2-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)ethyl 4-butoxybenzoate;hydrochloride

C21H30ClNO4 — CID 54603720

IUPAC2-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)ethyl 4-butoxybenzoate;hydrochloride
SMILESCCCCOc1ccc(C(=O)OCCN2CC3C4CCC(O4)C3C2)cc1.Cl
InChIInChI=1S/C21H29NO4.ClH/c1-2-3-11-24-16-6-4-15(5-7-16)21(23)25-12-10-22-13-17-18(14-22)20-9-8-19(17)26-20;/h4-7,17-20H,2-3,8-14H2,1H3;1H
InChIKeyWDAWEIZSVHZNGV-UHFFFAOYSA-N
MW395.93 g/mol
LogP3.55
Rot. Bonds8

About 2-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)ethyl 4-butoxybenzoate;hydrochloride

2-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)ethyl 4-butoxybenzoate;hydrochloride (PubChem CID 54603720) has the molecular formula C21H30ClNO4 and a molecular weight of 395.93 g/mol. Its IUPAC name is 2-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)ethyl 4-butoxybenzoate;hydrochloride.

Molecular Properties

Compound Name2-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)ethyl 4-butoxybenzoate;hydrochloride
PubChem CID54603720
Molecular FormulaC21H30ClNO4
Molecular Weight395.93 g/mol
Exact Mass395.19
IUPAC Name2-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)ethyl 4-butoxybenzoate;hydrochloride
SMILESCCCCOc1ccc(C(=O)OCCN2CC3C4CCC(O4)C3C2)cc1.Cl
InChIInChI=1S/C21H29NO4.ClH/c1-2-3-11-24-16-6-4-15(5-7-16)21(23)25-12-10-22-13-17-18(14-22)20-9-8-19(17)26-20;/h4-7,17-20H,2-3,8-14H2,1H3;1H
InChIKeyWDAWEIZSVHZNGV-UHFFFAOYSA-N
XLogP3.55
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propyl 4-butoxybenzoate
CID 43389566
4-[4-[(4-butoxyphenyl)diazenyl]benzoyl]oxybutyl 4-[(4-butoxyphenyl)diazenyl]benzoate
CID 102178848
heptyl 4-[3-(4-pentylcyclohexyl)propoxy]benzoate
CID 54434645
2-methoxyethyl 4-decoxybenzoate
CID 54021370
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-(4-butoxybenzoyl)benzoate
CID 70804443
ethyl 4-decoxybenzoate
CID 3706251
methyl 4-[2-[2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethoxy]ethoxy]benzoate
CID 7412586
7-bromoheptyl 4-decoxybenzoate
CID 176548793
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
butyl 4-(4-butoxycarbonylphenoxy)benzoate
CID 139890645

Frequently Asked Questions

What is the IUPAC name of 2-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)ethyl 4-butoxybenzoate;hydrochloride?
The IUPAC name of 2-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)ethyl 4-butoxybenzoate;hydrochloride (CID 54603720) is 2-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)ethyl 4-butoxybenzoate;hydrochloride.
What is the SMILES notation for 2-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)ethyl 4-butoxybenzoate;hydrochloride?
The canonical SMILES for 2-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)ethyl 4-butoxybenzoate;hydrochloride is CCCCOc1ccc(C(=O)OCCN2CC3C4CCC(O4)C3C2)cc1.Cl.
What is the InChIKey of 2-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)ethyl 4-butoxybenzoate;hydrochloride?
The InChIKey is WDAWEIZSVHZNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4.ClH/c1-2-3-11-24-16-6-4-15(5-7-16)21(23)25-12-10-22-13-17-18(14-22)20-9-8-19(17)26-20;/h4-7,17-20H,2-3,8-14H2,1H3;1H.
What are the key properties of 2-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)ethyl 4-butoxybenzoate;hydrochloride?
2-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)ethyl 4-butoxybenzoate;hydrochloride has a molecular weight of 395.93 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)ethyl 4-butoxybenzoate;hydrochloride is sourced from PubChem (CID 54603720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).