(2R,3S)-6-chloro-3-[(1S)-2-(5-chloro-2-hydroxyphenyl)-2-oxo-1-phenylethyl]-2-phenyl-2,3-dihydrochromen-4-one

C29H20Cl2O4 — CID 101095246

IUPAC(2R,3S)-6-chloro-3-[(1S)-2-(5-chloro-2-hydroxyphenyl)-2-oxo-1-phenylethyl]-2-phenyl-2,3-dihydrochromen-4-one
SMILESO=C1c2cc(Cl)ccc2O[C@@H](c2ccccc2)[C@@H]1[C@H](C(=O)c1cc(Cl)ccc1O)c1ccccc1
InChIInChI=1S/C29H20Cl2O4/c30-19-11-13-23(32)21(15-19)27(33)25(17-7-3-1-4-8-17)26-28(34)22-16-20(31)12-14-24(22)35-29(26)18-9-5-2-6-10-18/h1-16,25-26,29,32H/t25-,26-,29+/m1/s1
InChIKeySRUTYEJHIXNOKY-GEBXHLAXSA-N
MW503.38 g/mol
LogP7.30
Rot. Bonds5

About (2R,3S)-6-chloro-3-[(1S)-2-(5-chloro-2-hydroxyphenyl)-2-oxo-1-phenylethyl]-2-phenyl-2,3-dihydrochromen-4-one

(2R,3S)-6-chloro-3-[(1S)-2-(5-chloro-2-hydroxyphenyl)-2-oxo-1-phenylethyl]-2-phenyl-2,3-dihydrochromen-4-one (PubChem CID 101095246) has the molecular formula C29H20Cl2O4 and a molecular weight of 503.38 g/mol. Its IUPAC name is (2R,3S)-6-chloro-3-[(1S)-2-(5-chloro-2-hydroxyphenyl)-2-oxo-1-phenylethyl]-2-phenyl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2R,3S)-6-chloro-3-[(1S)-2-(5-chloro-2-hydroxyphenyl)-2-oxo-1-phenylethyl]-2-phenyl-2,3-dihydrochromen-4-one
PubChem CID101095246
Molecular FormulaC29H20Cl2O4
Molecular Weight503.38 g/mol
Exact Mass502.07
IUPAC Name(2R,3S)-6-chloro-3-[(1S)-2-(5-chloro-2-hydroxyphenyl)-2-oxo-1-phenylethyl]-2-phenyl-2,3-dihydrochromen-4-one
SMILESO=C1c2cc(Cl)ccc2O[C@@H](c2ccccc2)[C@@H]1[C@H](C(=O)c1cc(Cl)ccc1O)c1ccccc1
InChIInChI=1S/C29H20Cl2O4/c30-19-11-13-23(32)21(15-19)27(33)25(17-7-3-1-4-8-17)26-28(34)22-16-20(31)12-14-24(22)35-29(26)18-9-5-2-6-10-18/h1-16,25-26,29,32H/t25-,26-,29+/m1/s1
InChIKeySRUTYEJHIXNOKY-GEBXHLAXSA-N
XLogP7.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.38
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-6-chloro-3-[(1S)-2-(5-chloro-2-hydroxyphenyl)-2-oxo-1-phenylethyl]-2-phenyl-2,3-dihydrochromen-4-one?
The IUPAC name of (2R,3S)-6-chloro-3-[(1S)-2-(5-chloro-2-hydroxyphenyl)-2-oxo-1-phenylethyl]-2-phenyl-2,3-dihydrochromen-4-one (CID 101095246) is (2R,3S)-6-chloro-3-[(1S)-2-(5-chloro-2-hydroxyphenyl)-2-oxo-1-phenylethyl]-2-phenyl-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2R,3S)-6-chloro-3-[(1S)-2-(5-chloro-2-hydroxyphenyl)-2-oxo-1-phenylethyl]-2-phenyl-2,3-dihydrochromen-4-one?
The canonical SMILES for (2R,3S)-6-chloro-3-[(1S)-2-(5-chloro-2-hydroxyphenyl)-2-oxo-1-phenylethyl]-2-phenyl-2,3-dihydrochromen-4-one is O=C1c2cc(Cl)ccc2O[C@@H](c2ccccc2)[C@@H]1[C@H](C(=O)c1cc(Cl)ccc1O)c1ccccc1.
What is the InChIKey of (2R,3S)-6-chloro-3-[(1S)-2-(5-chloro-2-hydroxyphenyl)-2-oxo-1-phenylethyl]-2-phenyl-2,3-dihydrochromen-4-one?
The InChIKey is SRUTYEJHIXNOKY-GEBXHLAXSA-N. The full InChI is InChI=1S/C29H20Cl2O4/c30-19-11-13-23(32)21(15-19)27(33)25(17-7-3-1-4-8-17)26-28(34)22-16-20(31)12-14-24(22)35-29(26)18-9-5-2-6-10-18/h1-16,25-26,29,32H/t25-,26-,29+/m1/s1.
What are the key properties of (2R,3S)-6-chloro-3-[(1S)-2-(5-chloro-2-hydroxyphenyl)-2-oxo-1-phenylethyl]-2-phenyl-2,3-dihydrochromen-4-one?
(2R,3S)-6-chloro-3-[(1S)-2-(5-chloro-2-hydroxyphenyl)-2-oxo-1-phenylethyl]-2-phenyl-2,3-dihydrochromen-4-one has a molecular weight of 503.38 g/mol, XLogP of 7.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-6-chloro-3-[(1S)-2-(5-chloro-2-hydroxyphenyl)-2-oxo-1-phenylethyl]-2-phenyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 101095246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).