2-[2-[(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)oxy]ethyl]isoindole-1,3-dione

C25H18ClNO3 — CID 4123755

IUPAC2-[2-[(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)oxy]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCOC1c2ccccc2C=Cc2ccc(Cl)cc21
InChIInChI=1S/C25H18ClNO3/c26-18-12-11-17-10-9-16-5-1-2-6-19(16)23(22(17)15-18)30-14-13-27-24(28)20-7-3-4-8-21(20)25(27)29/h1-12,15,23H,13-14H2
InChIKeyHBETWXHJNBRIRB-UHFFFAOYSA-N
MW415.88 g/mol
LogP5.23
Rot. Bonds4

About 2-[2-[(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)oxy]ethyl]isoindole-1,3-dione

2-[2-[(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)oxy]ethyl]isoindole-1,3-dione (PubChem CID 4123755) has the molecular formula C25H18ClNO3 and a molecular weight of 415.88 g/mol. Its IUPAC name is 2-[2-[(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)oxy]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)oxy]ethyl]isoindole-1,3-dione
PubChem CID4123755
Molecular FormulaC25H18ClNO3
Molecular Weight415.88 g/mol
Exact Mass415.10
IUPAC Name2-[2-[(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)oxy]ethyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCOC1c2ccccc2C=Cc2ccc(Cl)cc21
InChIInChI=1S/C25H18ClNO3/c26-18-12-11-17-10-9-16-5-1-2-6-19(16)23(22(17)15-18)30-14-13-27-24(28)20-7-3-4-8-21(20)25(27)29/h1-12,15,23H,13-14H2
InChIKeyHBETWXHJNBRIRB-UHFFFAOYSA-N
XLogP5.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.88
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[2-[(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)oxy]ethyl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)oxy]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)oxy]ethyl]isoindole-1,3-dione (CID 4123755) is 2-[2-[(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)oxy]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)oxy]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)oxy]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCOC1c2ccccc2C=Cc2ccc(Cl)cc21.
What is the InChIKey of 2-[2-[(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)oxy]ethyl]isoindole-1,3-dione?
The InChIKey is HBETWXHJNBRIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClNO3/c26-18-12-11-17-10-9-16-5-1-2-6-19(16)23(22(17)15-18)30-14-13-27-24(28)20-7-3-4-8-21(20)25(27)29/h1-12,15,23H,13-14H2.
What are the key properties of 2-[2-[(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)oxy]ethyl]isoindole-1,3-dione?
2-[2-[(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)oxy]ethyl]isoindole-1,3-dione has a molecular weight of 415.88 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)oxy]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 4123755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).