7-chloro-2-[(E)-2-[3-[3-[2-[2-(oxan-2-yloxy)propan-2-yl]phenyl]propyl]phenyl]ethenyl]quinoline

C34H36ClNO2 — CID 89064943

IUPAC7-chloro-2-[(E)-2-[3-[3-[2-[2-(oxan-2-yloxy)propan-2-yl]phenyl]propyl]phenyl]ethenyl]quinoline
SMILESCC(C)(OC1CCCCO1)c1ccccc1CCCc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C34H36ClNO2/c1-34(2,38-33-15-5-6-22-37-33)31-14-4-3-12-27(31)13-8-11-25-9-7-10-26(23-25)16-20-30-21-18-28-17-19-29(35)24-32(28)36-30/h3-4,7,9-10,12,14,16-21,23-24,33H,5-6,8,11,13,15,22H2,1-2H3/b20-16+
InChIKeyMIOBQNNPDVDFOE-CAPFRKAQSA-N
MW526.12 g/mol
LogP9.01
Rot. Bonds9

About 7-chloro-2-[(E)-2-[3-[3-[2-[2-(oxan-2-yloxy)propan-2-yl]phenyl]propyl]phenyl]ethenyl]quinoline

7-chloro-2-[(E)-2-[3-[3-[2-[2-(oxan-2-yloxy)propan-2-yl]phenyl]propyl]phenyl]ethenyl]quinoline (PubChem CID 89064943) has the molecular formula C34H36ClNO2 and a molecular weight of 526.12 g/mol. Its IUPAC name is 7-chloro-2-[(E)-2-[3-[3-[2-[2-(oxan-2-yloxy)propan-2-yl]phenyl]propyl]phenyl]ethenyl]quinoline.

Molecular Properties

Compound Name7-chloro-2-[(E)-2-[3-[3-[2-[2-(oxan-2-yloxy)propan-2-yl]phenyl]propyl]phenyl]ethenyl]quinoline
PubChem CID89064943
Molecular FormulaC34H36ClNO2
Molecular Weight526.12 g/mol
Exact Mass525.24
IUPAC Name7-chloro-2-[(E)-2-[3-[3-[2-[2-(oxan-2-yloxy)propan-2-yl]phenyl]propyl]phenyl]ethenyl]quinoline
SMILESCC(C)(OC1CCCCO1)c1ccccc1CCCc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C34H36ClNO2/c1-34(2,38-33-15-5-6-22-37-33)31-14-4-3-12-27(31)13-8-11-25-9-7-10-26(23-25)16-20-30-21-18-28-17-19-29(35)24-32(28)36-30/h3-4,7,9-10,12,14,16-21,23-24,33H,5-6,8,11,13,15,22H2,1-2H3/b20-16+
InChIKeyMIOBQNNPDVDFOE-CAPFRKAQSA-N
XLogP9.01
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.12
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-[(E)-2-[3-[3-[2-[2-(oxan-2-yloxy)propan-2-yl]phenyl]propyl]phenyl]ethenyl]quinoline?
The IUPAC name of 7-chloro-2-[(E)-2-[3-[3-[2-[2-(oxan-2-yloxy)propan-2-yl]phenyl]propyl]phenyl]ethenyl]quinoline (CID 89064943) is 7-chloro-2-[(E)-2-[3-[3-[2-[2-(oxan-2-yloxy)propan-2-yl]phenyl]propyl]phenyl]ethenyl]quinoline.
What is the SMILES notation for 7-chloro-2-[(E)-2-[3-[3-[2-[2-(oxan-2-yloxy)propan-2-yl]phenyl]propyl]phenyl]ethenyl]quinoline?
The canonical SMILES for 7-chloro-2-[(E)-2-[3-[3-[2-[2-(oxan-2-yloxy)propan-2-yl]phenyl]propyl]phenyl]ethenyl]quinoline is CC(C)(OC1CCCCO1)c1ccccc1CCCc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.
What is the InChIKey of 7-chloro-2-[(E)-2-[3-[3-[2-[2-(oxan-2-yloxy)propan-2-yl]phenyl]propyl]phenyl]ethenyl]quinoline?
The InChIKey is MIOBQNNPDVDFOE-CAPFRKAQSA-N. The full InChI is InChI=1S/C34H36ClNO2/c1-34(2,38-33-15-5-6-22-37-33)31-14-4-3-12-27(31)13-8-11-25-9-7-10-26(23-25)16-20-30-21-18-28-17-19-29(35)24-32(28)36-30/h3-4,7,9-10,12,14,16-21,23-24,33H,5-6,8,11,13,15,22H2,1-2H3/b20-16+.
What are the key properties of 7-chloro-2-[(E)-2-[3-[3-[2-[2-(oxan-2-yloxy)propan-2-yl]phenyl]propyl]phenyl]ethenyl]quinoline?
7-chloro-2-[(E)-2-[3-[3-[2-[2-(oxan-2-yloxy)propan-2-yl]phenyl]propyl]phenyl]ethenyl]quinoline has a molecular weight of 526.12 g/mol, XLogP of 9.01, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-[(E)-2-[3-[3-[2-[2-(oxan-2-yloxy)propan-2-yl]phenyl]propyl]phenyl]ethenyl]quinoline is sourced from PubChem (CID 89064943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).