(2R,3S)-7-(oxan-2-yloxy)-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydrochromen-4-one

C33H37NO5 — CID 15453891

IUPAC(2R,3S)-7-(oxan-2-yloxy)-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydrochromen-4-one
SMILESO=C1c2ccc(OC3CCCCO3)cc2O[C@@H](c2ccc(OCCN3CCCCC3)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C33H37NO5/c35-32-28-17-16-27(38-30-11-5-8-21-37-30)23-29(28)39-33(31(32)24-9-3-1-4-10-24)25-12-14-26(15-13-25)36-22-20-34-18-6-2-7-19-34/h1,3-4,9-10,12-17,23,30-31,33H,2,5-8,11,18-22H2/t30?,31-,33+/m1/s1
InChIKeyKSJKBJDNUNJVGP-VETKDQRESA-N
MW527.66 g/mol
LogP6.56
Rot. Bonds8

About (2R,3S)-7-(oxan-2-yloxy)-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydrochromen-4-one

(2R,3S)-7-(oxan-2-yloxy)-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydrochromen-4-one (PubChem CID 15453891) has the molecular formula C33H37NO5 and a molecular weight of 527.66 g/mol. Its IUPAC name is (2R,3S)-7-(oxan-2-yloxy)-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name(2R,3S)-7-(oxan-2-yloxy)-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydrochromen-4-one
PubChem CID15453891
Molecular FormulaC33H37NO5
Molecular Weight527.66 g/mol
Exact Mass527.27
IUPAC Name(2R,3S)-7-(oxan-2-yloxy)-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydrochromen-4-one
SMILESO=C1c2ccc(OC3CCCCO3)cc2O[C@@H](c2ccc(OCCN3CCCCC3)cc2)[C@@H]1c1ccccc1
InChIInChI=1S/C33H37NO5/c35-32-28-17-16-27(38-30-11-5-8-21-37-30)23-29(28)39-33(31(32)24-9-3-1-4-10-24)25-12-14-26(15-13-25)36-22-20-34-18-6-2-7-19-34/h1,3-4,9-10,12-17,23,30-31,33H,2,5-8,11,18-22H2/t30?,31-,33+/m1/s1
InChIKeyKSJKBJDNUNJVGP-VETKDQRESA-N
XLogP6.56
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.66
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-7-(oxan-2-yloxy)-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydrochromen-4-one?
The IUPAC name of (2R,3S)-7-(oxan-2-yloxy)-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydrochromen-4-one (CID 15453891) is (2R,3S)-7-(oxan-2-yloxy)-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for (2R,3S)-7-(oxan-2-yloxy)-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydrochromen-4-one?
The canonical SMILES for (2R,3S)-7-(oxan-2-yloxy)-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydrochromen-4-one is O=C1c2ccc(OC3CCCCO3)cc2O[C@@H](c2ccc(OCCN3CCCCC3)cc2)[C@@H]1c1ccccc1.
What is the InChIKey of (2R,3S)-7-(oxan-2-yloxy)-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydrochromen-4-one?
The InChIKey is KSJKBJDNUNJVGP-VETKDQRESA-N. The full InChI is InChI=1S/C33H37NO5/c35-32-28-17-16-27(38-30-11-5-8-21-37-30)23-29(28)39-33(31(32)24-9-3-1-4-10-24)25-12-14-26(15-13-25)36-22-20-34-18-6-2-7-19-34/h1,3-4,9-10,12-17,23,30-31,33H,2,5-8,11,18-22H2/t30?,31-,33+/m1/s1.
What are the key properties of (2R,3S)-7-(oxan-2-yloxy)-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydrochromen-4-one?
(2R,3S)-7-(oxan-2-yloxy)-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydrochromen-4-one has a molecular weight of 527.66 g/mol, XLogP of 6.56, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-7-(oxan-2-yloxy)-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 15453891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).