2-[2-[(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-methoxypropyl]phenyl]propan-2-ol

C30H30ClNO2 — CID 58339727

IUPAC2-[2-[(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-methoxypropyl]phenyl]propan-2-ol
SMILESCO[C@@H](CCc1ccccc1C(C)(C)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C30H30ClNO2/c1-30(2,33)27-10-5-4-8-22(27)14-18-29(34-3)24-9-6-7-21(19-24)11-16-26-17-13-23-12-15-25(31)20-28(23)32-26/h4-13,15-17,19-20,29,33H,14,18H2,1-3H3/b16-11+/t29-/m0/s1
InChIKeyAFFIWYBXWWZSLG-GCSXDFHUSA-N
MW472.03 g/mol
LogP7.61
Rot. Bonds8

About 2-[2-[(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-methoxypropyl]phenyl]propan-2-ol

2-[2-[(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-methoxypropyl]phenyl]propan-2-ol (PubChem CID 58339727) has the molecular formula C30H30ClNO2 and a molecular weight of 472.03 g/mol. Its IUPAC name is 2-[2-[(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-methoxypropyl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[2-[(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-methoxypropyl]phenyl]propan-2-ol
PubChem CID58339727
Molecular FormulaC30H30ClNO2
Molecular Weight472.03 g/mol
Exact Mass471.20
IUPAC Name2-[2-[(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-methoxypropyl]phenyl]propan-2-ol
SMILESCO[C@@H](CCc1ccccc1C(C)(C)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIInChI=1S/C30H30ClNO2/c1-30(2,33)27-10-5-4-8-22(27)14-18-29(34-3)24-9-6-7-21(19-24)11-16-26-17-13-23-12-15-25(31)20-28(23)32-26/h4-13,15-17,19-20,29,33H,14,18H2,1-3H3/b16-11+/t29-/m0/s1
InChIKeyAFFIWYBXWWZSLG-GCSXDFHUSA-N
XLogP7.61
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.03
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-methoxypropyl]phenyl]propan-2-ol?
The IUPAC name of 2-[2-[(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-methoxypropyl]phenyl]propan-2-ol (CID 58339727) is 2-[2-[(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-methoxypropyl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[2-[(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-methoxypropyl]phenyl]propan-2-ol?
The canonical SMILES for 2-[2-[(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-methoxypropyl]phenyl]propan-2-ol is CO[C@@H](CCc1ccccc1C(C)(C)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1.
What is the InChIKey of 2-[2-[(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-methoxypropyl]phenyl]propan-2-ol?
The InChIKey is AFFIWYBXWWZSLG-GCSXDFHUSA-N. The full InChI is InChI=1S/C30H30ClNO2/c1-30(2,33)27-10-5-4-8-22(27)14-18-29(34-3)24-9-6-7-21(19-24)11-16-26-17-13-23-12-15-25(31)20-28(23)32-26/h4-13,15-17,19-20,29,33H,14,18H2,1-3H3/b16-11+/t29-/m0/s1.
What are the key properties of 2-[2-[(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-methoxypropyl]phenyl]propan-2-ol?
2-[2-[(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-methoxypropyl]phenyl]propan-2-ol has a molecular weight of 472.03 g/mol, XLogP of 7.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3S)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-methoxypropyl]phenyl]propan-2-ol is sourced from PubChem (CID 58339727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).