6-[(E)-2-[4-[(E)-2-[4-(2-ethylhexoxy)phenyl]ethenyl]phenyl]ethenyl]-2,3-dihydrophthalazine-1,4-dione

C32H34N2O3 — CID 11627372

IUPAC6-[(E)-2-[4-[(E)-2-[4-(2-ethylhexoxy)phenyl]ethenyl]phenyl]ethenyl]-2,3-dihydrophthalazine-1,4-dione
SMILESCCCCC(CC)COc1ccc(/C=C/c2ccc(/C=C/c3ccc4c(=O)[nH][nH]c(=O)c4c3)cc2)cc1
InChIInChI=1S/C32H34N2O3/c1-3-5-6-23(4-2)22-37-28-18-15-26(16-19-28)12-11-24-7-9-25(10-8-24)13-14-27-17-20-29-30(21-27)32(36)34-33-31(29)35/h7-21,23H,3-6,22H2,1-2H3,(H,33,35)(H,34,36)/b12-11+,14-13+
InChIKeyPYLJHUXLNHVOOR-LDHFCIDVSA-N
MW494.64 g/mol
LogP7.15
Rot. Bonds11

About 6-[(E)-2-[4-[(E)-2-[4-(2-ethylhexoxy)phenyl]ethenyl]phenyl]ethenyl]-2,3-dihydrophthalazine-1,4-dione

6-[(E)-2-[4-[(E)-2-[4-(2-ethylhexoxy)phenyl]ethenyl]phenyl]ethenyl]-2,3-dihydrophthalazine-1,4-dione (PubChem CID 11627372) has the molecular formula C32H34N2O3 and a molecular weight of 494.64 g/mol. Its IUPAC name is 6-[(E)-2-[4-[(E)-2-[4-(2-ethylhexoxy)phenyl]ethenyl]phenyl]ethenyl]-2,3-dihydrophthalazine-1,4-dione.

Molecular Properties

Compound Name6-[(E)-2-[4-[(E)-2-[4-(2-ethylhexoxy)phenyl]ethenyl]phenyl]ethenyl]-2,3-dihydrophthalazine-1,4-dione
PubChem CID11627372
Molecular FormulaC32H34N2O3
Molecular Weight494.64 g/mol
Exact Mass494.26
IUPAC Name6-[(E)-2-[4-[(E)-2-[4-(2-ethylhexoxy)phenyl]ethenyl]phenyl]ethenyl]-2,3-dihydrophthalazine-1,4-dione
SMILESCCCCC(CC)COc1ccc(/C=C/c2ccc(/C=C/c3ccc4c(=O)[nH][nH]c(=O)c4c3)cc2)cc1
InChIInChI=1S/C32H34N2O3/c1-3-5-6-23(4-2)22-37-28-18-15-26(16-19-28)12-11-24-7-9-25(10-8-24)13-14-27-17-20-29-30(21-27)32(36)34-33-31(29)35/h7-21,23H,3-6,22H2,1-2H3,(H,33,35)(H,34,36)/b12-11+,14-13+
InChIKeyPYLJHUXLNHVOOR-LDHFCIDVSA-N
XLogP7.15
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[(E)-2-[4-[(E)-2-[4-(2-ethylhexoxy)phenyl]ethenyl]phenyl]ethenyl]-2,3-dihydrophthalazine-1,4-dione with MolForge

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Related Compounds

1-(2-ethylhexoxy)-4-(2-methoxyethenyl)benzene
CID 91115860
1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
2,5-dibromo-3-[(E)-2-[4-[(E)-2-[4-(2-ethylhexoxy)phenyl]ethenyl]phenyl]ethenyl]thiophene
CID 101392914
2,6,9,10-tetrakis(2-ethylhexoxy)anthracene
CID 139930225
3,5-bis[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzaldehyde
CID 87321232
1,4-bis(2-ethylhexoxy)-2,5-bis[(E)-2-(4-phenylmethoxyphenyl)ethenyl]benzene
CID 101390382
3,6-bis[4-(2-ethylhexoxy)phenyl]-9H-carbazole
CID 67067487
6-[4-(2-ethylhexoxy)phenyl]-1H-1,3,5-triazin-2-one
CID 22363294
2-ethylhexyl (E)-3-[4-[5-[4-[(E)-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]phenoxy]pentoxy]phenyl]prop-2-enoate
CID 10985001
[4-(2-ethylhexoxy)phenyl]methanamine
CID 43126950
4-(2-ethylhexoxy)-N-methylaniline
CID 63423828
ethane;1-(2-ethylhexoxy)-4-methylbenzene;prop-1-ene
CID 170619939

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-2-[4-[(E)-2-[4-(2-ethylhexoxy)phenyl]ethenyl]phenyl]ethenyl]-2,3-dihydrophthalazine-1,4-dione?
The IUPAC name of 6-[(E)-2-[4-[(E)-2-[4-(2-ethylhexoxy)phenyl]ethenyl]phenyl]ethenyl]-2,3-dihydrophthalazine-1,4-dione (CID 11627372) is 6-[(E)-2-[4-[(E)-2-[4-(2-ethylhexoxy)phenyl]ethenyl]phenyl]ethenyl]-2,3-dihydrophthalazine-1,4-dione.
What is the SMILES notation for 6-[(E)-2-[4-[(E)-2-[4-(2-ethylhexoxy)phenyl]ethenyl]phenyl]ethenyl]-2,3-dihydrophthalazine-1,4-dione?
The canonical SMILES for 6-[(E)-2-[4-[(E)-2-[4-(2-ethylhexoxy)phenyl]ethenyl]phenyl]ethenyl]-2,3-dihydrophthalazine-1,4-dione is CCCCC(CC)COc1ccc(/C=C/c2ccc(/C=C/c3ccc4c(=O)[nH][nH]c(=O)c4c3)cc2)cc1.
What is the InChIKey of 6-[(E)-2-[4-[(E)-2-[4-(2-ethylhexoxy)phenyl]ethenyl]phenyl]ethenyl]-2,3-dihydrophthalazine-1,4-dione?
The InChIKey is PYLJHUXLNHVOOR-LDHFCIDVSA-N. The full InChI is InChI=1S/C32H34N2O3/c1-3-5-6-23(4-2)22-37-28-18-15-26(16-19-28)12-11-24-7-9-25(10-8-24)13-14-27-17-20-29-30(21-27)32(36)34-33-31(29)35/h7-21,23H,3-6,22H2,1-2H3,(H,33,35)(H,34,36)/b12-11+,14-13+.
What are the key properties of 6-[(E)-2-[4-[(E)-2-[4-(2-ethylhexoxy)phenyl]ethenyl]phenyl]ethenyl]-2,3-dihydrophthalazine-1,4-dione?
6-[(E)-2-[4-[(E)-2-[4-(2-ethylhexoxy)phenyl]ethenyl]phenyl]ethenyl]-2,3-dihydrophthalazine-1,4-dione has a molecular weight of 494.64 g/mol, XLogP of 7.15, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-[4-[(E)-2-[4-(2-ethylhexoxy)phenyl]ethenyl]phenyl]ethenyl]-2,3-dihydrophthalazine-1,4-dione is sourced from PubChem (CID 11627372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).