(3R)-3-[(2S)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-hydroxyethyl]-3H-2-benzofuran-1-one

C27H20ClNO3 — CID 10694466

IUPAC(3R)-3-[(2S)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-hydroxyethyl]-3H-2-benzofuran-1-one
SMILESO=C1O[C@H](C[C@H](O)c2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)c2ccccc21
InChIInChI=1S/C27H20ClNO3/c28-20-11-9-18-10-13-21(29-24(18)15-20)12-8-17-4-3-5-19(14-17)25(30)16-26-22-6-1-2-7-23(22)27(31)32-26/h1-15,25-26,30H,16H2/b12-8+/t25-,26+/m0/s1
InChIKeyBDRQGMUOCFFGGD-VUBCVZIDSA-N
MW441.91 g/mol
LogP6.39
Rot. Bonds5

About (3R)-3-[(2S)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-hydroxyethyl]-3H-2-benzofuran-1-one

(3R)-3-[(2S)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-hydroxyethyl]-3H-2-benzofuran-1-one (PubChem CID 10694466) has the molecular formula C27H20ClNO3 and a molecular weight of 441.91 g/mol. Its IUPAC name is (3R)-3-[(2S)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-hydroxyethyl]-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R)-3-[(2S)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-hydroxyethyl]-3H-2-benzofuran-1-one
PubChem CID10694466
Molecular FormulaC27H20ClNO3
Molecular Weight441.91 g/mol
Exact Mass441.11
IUPAC Name(3R)-3-[(2S)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-hydroxyethyl]-3H-2-benzofuran-1-one
SMILESO=C1O[C@H](C[C@H](O)c2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)c2ccccc21
InChIInChI=1S/C27H20ClNO3/c28-20-11-9-18-10-13-21(29-24(18)15-20)12-8-17-4-3-5-19(14-17)25(30)16-26-22-6-1-2-7-23(22)27(31)32-26/h1-15,25-26,30H,16H2/b12-8+/t25-,26+/m0/s1
InChIKeyBDRQGMUOCFFGGD-VUBCVZIDSA-N
XLogP6.39
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.91
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(2S)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-hydroxyethyl]-3H-2-benzofuran-1-one?
The IUPAC name of (3R)-3-[(2S)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-hydroxyethyl]-3H-2-benzofuran-1-one (CID 10694466) is (3R)-3-[(2S)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-hydroxyethyl]-3H-2-benzofuran-1-one.
What is the SMILES notation for (3R)-3-[(2S)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-hydroxyethyl]-3H-2-benzofuran-1-one?
The canonical SMILES for (3R)-3-[(2S)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-hydroxyethyl]-3H-2-benzofuran-1-one is O=C1O[C@H](C[C@H](O)c2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)c2ccccc21.
What is the InChIKey of (3R)-3-[(2S)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-hydroxyethyl]-3H-2-benzofuran-1-one?
The InChIKey is BDRQGMUOCFFGGD-VUBCVZIDSA-N. The full InChI is InChI=1S/C27H20ClNO3/c28-20-11-9-18-10-13-21(29-24(18)15-20)12-8-17-4-3-5-19(14-17)25(30)16-26-22-6-1-2-7-23(22)27(31)32-26/h1-15,25-26,30H,16H2/b12-8+/t25-,26+/m0/s1.
What are the key properties of (3R)-3-[(2S)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-hydroxyethyl]-3H-2-benzofuran-1-one?
(3R)-3-[(2S)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-hydroxyethyl]-3H-2-benzofuran-1-one has a molecular weight of 441.91 g/mol, XLogP of 6.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(2S)-2-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-2-hydroxyethyl]-3H-2-benzofuran-1-one is sourced from PubChem (CID 10694466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).