2-[2-[3-[3-[(Z)-2-(7-chloro-3,4,4a,5-tetrahydroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol

C29H32ClNO — CID 89150405

IUPAC2-[2-[3-[3-[(Z)-2-(7-chloro-3,4,4a,5-tetrahydroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccccc1CCCc1cccc(/C=C\C2=NC3=CC(Cl)=CCC3CC2)c1
InChIInChI=1S/C29H32ClNO/c1-29(2,32)27-12-4-3-10-23(27)11-6-9-21-7-5-8-22(19-21)13-17-26-18-15-24-14-16-25(30)20-28(24)31-26/h3-5,7-8,10,12-13,16-17,19-20,24,32H,6,9,11,14-15,18H2,1-2H3/b17-13-
InChIKeyZJCTUJOWTYGXHO-LGMDPLHJSA-N
MW446.03 g/mol
LogP7.36
Rot. Bonds7

About 2-[2-[3-[3-[(Z)-2-(7-chloro-3,4,4a,5-tetrahydroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol

2-[2-[3-[3-[(Z)-2-(7-chloro-3,4,4a,5-tetrahydroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol (PubChem CID 89150405) has the molecular formula C29H32ClNO and a molecular weight of 446.03 g/mol. Its IUPAC name is 2-[2-[3-[3-[(Z)-2-(7-chloro-3,4,4a,5-tetrahydroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[2-[3-[3-[(Z)-2-(7-chloro-3,4,4a,5-tetrahydroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol
PubChem CID89150405
Molecular FormulaC29H32ClNO
Molecular Weight446.03 g/mol
Exact Mass445.22
IUPAC Name2-[2-[3-[3-[(Z)-2-(7-chloro-3,4,4a,5-tetrahydroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccccc1CCCc1cccc(/C=C\C2=NC3=CC(Cl)=CCC3CC2)c1
InChIInChI=1S/C29H32ClNO/c1-29(2,32)27-12-4-3-10-23(27)11-6-9-21-7-5-8-22(19-21)13-17-26-18-15-24-14-16-25(30)20-28(24)31-26/h3-5,7-8,10,12-13,16-17,19-20,24,32H,6,9,11,14-15,18H2,1-2H3/b17-13-
InChIKeyZJCTUJOWTYGXHO-LGMDPLHJSA-N
XLogP7.36
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.03
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[3-[(Z)-2-(7-chloro-3,4,4a,5-tetrahydroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol?
The IUPAC name of 2-[2-[3-[3-[(Z)-2-(7-chloro-3,4,4a,5-tetrahydroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol (CID 89150405) is 2-[2-[3-[3-[(Z)-2-(7-chloro-3,4,4a,5-tetrahydroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[2-[3-[3-[(Z)-2-(7-chloro-3,4,4a,5-tetrahydroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol?
The canonical SMILES for 2-[2-[3-[3-[(Z)-2-(7-chloro-3,4,4a,5-tetrahydroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol is CC(C)(O)c1ccccc1CCCc1cccc(/C=C\C2=NC3=CC(Cl)=CCC3CC2)c1.
What is the InChIKey of 2-[2-[3-[3-[(Z)-2-(7-chloro-3,4,4a,5-tetrahydroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol?
The InChIKey is ZJCTUJOWTYGXHO-LGMDPLHJSA-N. The full InChI is InChI=1S/C29H32ClNO/c1-29(2,32)27-12-4-3-10-23(27)11-6-9-21-7-5-8-22(19-21)13-17-26-18-15-24-14-16-25(30)20-28(24)31-26/h3-5,7-8,10,12-13,16-17,19-20,24,32H,6,9,11,14-15,18H2,1-2H3/b17-13-.
What are the key properties of 2-[2-[3-[3-[(Z)-2-(7-chloro-3,4,4a,5-tetrahydroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol?
2-[2-[3-[3-[(Z)-2-(7-chloro-3,4,4a,5-tetrahydroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol has a molecular weight of 446.03 g/mol, XLogP of 7.36, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[3-[(Z)-2-(7-chloro-3,4,4a,5-tetrahydroquinolin-2-yl)ethenyl]phenyl]propyl]phenyl]propan-2-ol is sourced from PubChem (CID 89150405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).