7-chloro-2-[2-[3-[2-(oxiran-2-yl)ethenyl]phenyl]ethenyl]quinoline

C21H16ClNO — CID 78107492

IUPAC7-chloro-2-[2-[3-[2-(oxiran-2-yl)ethenyl]phenyl]ethenyl]quinoline
SMILESClc1ccc2ccc(C=Cc3cccc(C=CC4CO4)c3)nc2c1
InChIInChI=1S/C21H16ClNO/c22-18-8-6-17-7-10-19(23-21(17)13-18)9-4-15-2-1-3-16(12-15)5-11-20-14-24-20/h1-13,20H,14H2
InChIKeyKIAKSMSTBKMXRO-UHFFFAOYSA-N
MW333.82 g/mol
LogP5.47
Rot. Bonds4

About 7-chloro-2-[2-[3-[2-(oxiran-2-yl)ethenyl]phenyl]ethenyl]quinoline

7-chloro-2-[2-[3-[2-(oxiran-2-yl)ethenyl]phenyl]ethenyl]quinoline (PubChem CID 78107492) has the molecular formula C21H16ClNO and a molecular weight of 333.82 g/mol. Its IUPAC name is 7-chloro-2-[2-[3-[2-(oxiran-2-yl)ethenyl]phenyl]ethenyl]quinoline.

Molecular Properties

Compound Name7-chloro-2-[2-[3-[2-(oxiran-2-yl)ethenyl]phenyl]ethenyl]quinoline
PubChem CID78107492
Molecular FormulaC21H16ClNO
Molecular Weight333.82 g/mol
Exact Mass333.09
IUPAC Name7-chloro-2-[2-[3-[2-(oxiran-2-yl)ethenyl]phenyl]ethenyl]quinoline
SMILESClc1ccc2ccc(C=Cc3cccc(C=CC4CO4)c3)nc2c1
InChIInChI=1S/C21H16ClNO/c22-18-8-6-17-7-10-19(23-21(17)13-18)9-4-15-2-1-3-16(12-15)5-11-20-14-24-20/h1-13,20H,14H2
InChIKeyKIAKSMSTBKMXRO-UHFFFAOYSA-N
XLogP5.47
TPSA25.42 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.82
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[2-[3-[2-(oxiran-2-yl)ethenyl]phenyl]ethenyl]quinoline?
The IUPAC name of 7-chloro-2-[2-[3-[2-(oxiran-2-yl)ethenyl]phenyl]ethenyl]quinoline (CID 78107492) is 7-chloro-2-[2-[3-[2-(oxiran-2-yl)ethenyl]phenyl]ethenyl]quinoline.
What is the SMILES notation for 7-chloro-2-[2-[3-[2-(oxiran-2-yl)ethenyl]phenyl]ethenyl]quinoline?
The canonical SMILES for 7-chloro-2-[2-[3-[2-(oxiran-2-yl)ethenyl]phenyl]ethenyl]quinoline is Clc1ccc2ccc(C=Cc3cccc(C=CC4CO4)c3)nc2c1.
What is the InChIKey of 7-chloro-2-[2-[3-[2-(oxiran-2-yl)ethenyl]phenyl]ethenyl]quinoline?
The InChIKey is KIAKSMSTBKMXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO/c22-18-8-6-17-7-10-19(23-21(17)13-18)9-4-15-2-1-3-16(12-15)5-11-20-14-24-20/h1-13,20H,14H2.
What are the key properties of 7-chloro-2-[2-[3-[2-(oxiran-2-yl)ethenyl]phenyl]ethenyl]quinoline?
7-chloro-2-[2-[3-[2-(oxiran-2-yl)ethenyl]phenyl]ethenyl]quinoline has a molecular weight of 333.82 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[2-[3-[2-(oxiran-2-yl)ethenyl]phenyl]ethenyl]quinoline is sourced from PubChem (CID 78107492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).