(3S,4R)-3-phenyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol

C28H31NO3 — CID 20703955

IUPAC(3S,4R)-3-phenyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol
SMILESOc1ccc2c(c1)OC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCCC2)cc1
InChIInChI=1S/C28H31NO3/c30-23-11-14-25-27(19-23)32-20-26(21-7-3-1-4-8-21)28(25)22-9-12-24(13-10-22)31-18-17-29-15-5-2-6-16-29/h1,3-4,7-14,19,26,28,30H,2,5-6,15-18,20H2/t26-,28-/m1/s1
InChIKeyLMHXWDHVXMWULI-IXCJQBJRSA-N
MW429.56 g/mol
LogP5.57
Rot. Bonds6

About (3S,4R)-3-phenyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol

(3S,4R)-3-phenyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol (PubChem CID 20703955) has the molecular formula C28H31NO3 and a molecular weight of 429.56 g/mol. Its IUPAC name is (3S,4R)-3-phenyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol.

Molecular Properties

Compound Name(3S,4R)-3-phenyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol
PubChem CID20703955
Molecular FormulaC28H31NO3
Molecular Weight429.56 g/mol
Exact Mass429.23
IUPAC Name(3S,4R)-3-phenyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol
SMILESOc1ccc2c(c1)OC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCCC2)cc1
InChIInChI=1S/C28H31NO3/c30-23-11-14-25-27(19-23)32-20-26(21-7-3-1-4-8-21)28(25)22-9-12-24(13-10-22)31-18-17-29-15-5-2-6-16-29/h1,3-4,7-14,19,26,28,30H,2,5-6,15-18,20H2/t26-,28-/m1/s1
InChIKeyLMHXWDHVXMWULI-IXCJQBJRSA-N
XLogP5.57
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-phenyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol?
The IUPAC name of (3S,4R)-3-phenyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol (CID 20703955) is (3S,4R)-3-phenyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol.
What is the SMILES notation for (3S,4R)-3-phenyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol?
The canonical SMILES for (3S,4R)-3-phenyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol is Oc1ccc2c(c1)OC[C@H](c1ccccc1)[C@@H]2c1ccc(OCCN2CCCCC2)cc1.
What is the InChIKey of (3S,4R)-3-phenyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol?
The InChIKey is LMHXWDHVXMWULI-IXCJQBJRSA-N. The full InChI is InChI=1S/C28H31NO3/c30-23-11-14-25-27(19-23)32-20-26(21-7-3-1-4-8-21)28(25)22-9-12-24(13-10-22)31-18-17-29-15-5-2-6-16-29/h1,3-4,7-14,19,26,28,30H,2,5-6,15-18,20H2/t26-,28-/m1/s1.
What are the key properties of (3S,4R)-3-phenyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol?
(3S,4R)-3-phenyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol has a molecular weight of 429.56 g/mol, XLogP of 5.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-phenyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol is sourced from PubChem (CID 20703955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).