4-[2-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C24H21NO5 — CID 2918131

IUPAC4-[2-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1ccc(C(=O)COc2ccccc2N2C(=O)C3C4C=CC(C4)C3C2=O)cc1
InChIInChI=1S/C24H21NO5/c1-29-17-10-8-14(9-11-17)19(26)13-30-20-5-3-2-4-18(20)25-23(27)21-15-6-7-16(12-15)22(21)24(25)28/h2-11,15-16,21-22H,12-13H2,1H3
InChIKeyJGNBHXGOBCVKNV-UHFFFAOYSA-N
MW403.43 g/mol
LogP3.27
Rot. Bonds6

About 4-[2-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-[2-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 2918131) has the molecular formula C24H21NO5 and a molecular weight of 403.43 g/mol. Its IUPAC name is 4-[2-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-[2-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID2918131
Molecular FormulaC24H21NO5
Molecular Weight403.43 g/mol
Exact Mass403.14
IUPAC Name4-[2-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1ccc(C(=O)COc2ccccc2N2C(=O)C3C4C=CC(C4)C3C2=O)cc1
InChIInChI=1S/C24H21NO5/c1-29-17-10-8-14(9-11-17)19(26)13-30-20-5-3-2-4-18(20)25-23(27)21-15-6-7-16(12-15)22(21)24(25)28/h2-11,15-16,21-22H,12-13H2,1H3
InChIKeyJGNBHXGOBCVKNV-UHFFFAOYSA-N
XLogP3.27
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3aR,4S,7R,7aS)-2-(4-((E)-3-(4-methoxyphenyl)acryloyl)phenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione (7a)
CID 126842602
(3aR,4S,7R,7aS)-2-(4-((E)-3-(3-methoxyphenyl)acryloyl)phenyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione (7b)
CID 126842603
N-{2-[2-(4-methoxyphenyl)-2-oxoethoxy]-5-methylphenyl}acetamide
CID 2728500
2-[2-(2-oxo-2-phenylethoxy)phenyl]-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 3705698
2-(5-Acetyl-2-ethoxyphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 3245603
2-(5-acetyl-2-methoxyphenyl)-5,6-bis(4-methylphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3,8(2H)-trione
CID 3269624
4-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(2-methoxyphenyl)benzamide
CID 7380719
4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-methoxyphenyl)benzamide
CID 56950028
N-(2-ethoxyphenyl)-4-(4-methoxyphenyl)-2,4-dioxobutanamide
CID 22431224
1-[5-Methyl-2-(2-oxo-2-phenylethoxy)phenyl]azaperhydroine-2,6-dione
CID 3158837
2-(2-methoxyphenyl)-5-phenylhexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 3277536
2-{2-[2-(4-methylphenyl)-2-oxoethoxy]phenyl}-1H-isoindole-1,3(2H)-dione
CID 1323784

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-[2-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 2918131) is 4-[2-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-[2-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-[2-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is COc1ccc(C(=O)COc2ccccc2N2C(=O)C3C4C=CC(C4)C3C2=O)cc1.
What is the InChIKey of 4-[2-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is JGNBHXGOBCVKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO5/c1-29-17-10-8-14(9-11-17)19(26)13-30-20-5-3-2-4-18(20)25-23(27)21-15-6-7-16(12-15)22(21)24(25)28/h2-11,15-16,21-22H,12-13H2,1H3.
What are the key properties of 4-[2-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-[2-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 403.43 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(4-methoxyphenyl)-2-oxoethoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 2918131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).