2-[(3S)-3-(5,6,7,8,9,10-hexahydrobenzo[8]annulen-4-yloxy)butyl]isoindole-1,3-dione

C24H27NO3 — CID 166807282

IUPAC2-[(3S)-3-(5,6,7,8,9,10-hexahydrobenzo[8]annulen-4-yloxy)butyl]isoindole-1,3-dione
SMILESC[C@@H](CCN1C(=O)c2ccccc2C1=O)Oc1cccc2c1CCCCCC2
InChIInChI=1S/C24H27NO3/c1-17(15-16-25-23(26)20-12-6-7-13-21(20)24(25)27)28-22-14-8-10-18-9-4-2-3-5-11-19(18)22/h6-8,10,12-14,17H,2-5,9,11,15-16H2,1H3/t17-/m0/s1
InChIKeyJQGXGBDBQDWJST-KRWDZBQOSA-N
MW377.48 g/mol
LogP4.80
Rot. Bonds5

About 2-[(3S)-3-(5,6,7,8,9,10-hexahydrobenzo[8]annulen-4-yloxy)butyl]isoindole-1,3-dione

2-[(3S)-3-(5,6,7,8,9,10-hexahydrobenzo[8]annulen-4-yloxy)butyl]isoindole-1,3-dione (PubChem CID 166807282) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is 2-[(3S)-3-(5,6,7,8,9,10-hexahydrobenzo[8]annulen-4-yloxy)butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3S)-3-(5,6,7,8,9,10-hexahydrobenzo[8]annulen-4-yloxy)butyl]isoindole-1,3-dione
PubChem CID166807282
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Name2-[(3S)-3-(5,6,7,8,9,10-hexahydrobenzo[8]annulen-4-yloxy)butyl]isoindole-1,3-dione
SMILESC[C@@H](CCN1C(=O)c2ccccc2C1=O)Oc1cccc2c1CCCCCC2
InChIInChI=1S/C24H27NO3/c1-17(15-16-25-23(26)20-12-6-7-13-21(20)24(25)27)28-22-14-8-10-18-9-4-2-3-5-11-19(18)22/h6-8,10,12-14,17H,2-5,9,11,15-16H2,1H3/t17-/m0/s1
InChIKeyJQGXGBDBQDWJST-KRWDZBQOSA-N
XLogP4.80
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yloxy)butyl]isoindole-1,3-dione
CID 146387363
4-(1,3-dioxoisoindol-2-yl)butan-2-yl methanesulfonate
CID 138695385
5-(1-methoxypropan-2-yloxy)-3,4-dihydro-2H-naphthalen-1-one
CID 65455007
4-methoxy-5,6,7,8,9,10-hexahydrobenzo[8]annulene
CID 153201426
2-[(3R)-3-methyl-4-oxopentyl]isoindole-1,3-dione
CID 821234
N-methyl-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
CID 133161578
N-(cyclohexylmethyl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
CID 133185624
2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanethioamide
CID 82083468
(2S)-1-[(3R)-3-methylpiperidin-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propan-1-one
CID 100768275
(2R)-N-[3-(2,3-dihydroindol-1-yl)propyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
CID 100562553
2-amino-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)acetic acid
CID 19855453
2-methyl-5-(5,6,7,8-tetrahydronaphthalen-1-yloxy)pentanoic acid
CID 112511655

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(5,6,7,8,9,10-hexahydrobenzo[8]annulen-4-yloxy)butyl]isoindole-1,3-dione?
The IUPAC name of 2-[(3S)-3-(5,6,7,8,9,10-hexahydrobenzo[8]annulen-4-yloxy)butyl]isoindole-1,3-dione (CID 166807282) is 2-[(3S)-3-(5,6,7,8,9,10-hexahydrobenzo[8]annulen-4-yloxy)butyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3S)-3-(5,6,7,8,9,10-hexahydrobenzo[8]annulen-4-yloxy)butyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3S)-3-(5,6,7,8,9,10-hexahydrobenzo[8]annulen-4-yloxy)butyl]isoindole-1,3-dione is C[C@@H](CCN1C(=O)c2ccccc2C1=O)Oc1cccc2c1CCCCCC2.
What is the InChIKey of 2-[(3S)-3-(5,6,7,8,9,10-hexahydrobenzo[8]annulen-4-yloxy)butyl]isoindole-1,3-dione?
The InChIKey is JQGXGBDBQDWJST-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H27NO3/c1-17(15-16-25-23(26)20-12-6-7-13-21(20)24(25)27)28-22-14-8-10-18-9-4-2-3-5-11-19(18)22/h6-8,10,12-14,17H,2-5,9,11,15-16H2,1H3/t17-/m0/s1.
What are the key properties of 2-[(3S)-3-(5,6,7,8,9,10-hexahydrobenzo[8]annulen-4-yloxy)butyl]isoindole-1,3-dione?
2-[(3S)-3-(5,6,7,8,9,10-hexahydrobenzo[8]annulen-4-yloxy)butyl]isoindole-1,3-dione has a molecular weight of 377.48 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(5,6,7,8,9,10-hexahydrobenzo[8]annulen-4-yloxy)butyl]isoindole-1,3-dione is sourced from PubChem (CID 166807282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).