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

C26H27NO2 — CID 157198591

IUPAC(3S,4R)-3-phenyl-4-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-chromen-7-ol
SMILESOc1ccc2c(c1)OC[C@H](c1ccccc1)[C@@H]2c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C26H27NO2/c28-22-13-14-23-25(17-22)29-18-24(19-7-3-1-4-8-19)26(23)20-9-11-21(12-10-20)27-15-5-2-6-16-27/h1,3-4,7-14,17,24,26,28H,2,5-6,15-16,18H2/t24-,26-/m1/s1
InChIKeyCLEIEPLOSCWCTQ-AOYPEHQESA-N
MW385.51 g/mol
LogP5.69
Rot. Bonds3

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

(3S,4R)-3-phenyl-4-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-chromen-7-ol (PubChem CID 157198591) has the molecular formula C26H27NO2 and a molecular weight of 385.51 g/mol. Its IUPAC name is (3S,4R)-3-phenyl-4-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-chromen-7-ol.

Molecular Properties

Compound Name(3S,4R)-3-phenyl-4-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-chromen-7-ol
PubChem CID157198591
Molecular FormulaC26H27NO2
Molecular Weight385.51 g/mol
Exact Mass385.20
IUPAC Name(3S,4R)-3-phenyl-4-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-chromen-7-ol
SMILESOc1ccc2c(c1)OC[C@H](c1ccccc1)[C@@H]2c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C26H27NO2/c28-22-13-14-23-25(17-22)29-18-24(19-7-3-1-4-8-19)26(23)20-9-11-21(12-10-20)27-15-5-2-6-16-27/h1,3-4,7-14,17,24,26,28H,2,5-6,15-16,18H2/t24-,26-/m1/s1
InChIKeyCLEIEPLOSCWCTQ-AOYPEHQESA-N
XLogP5.69
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-phenyl-4-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-chromen-7-ol?
The IUPAC name of (3S,4R)-3-phenyl-4-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-chromen-7-ol (CID 157198591) is (3S,4R)-3-phenyl-4-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-chromen-7-ol.
What is the SMILES notation for (3S,4R)-3-phenyl-4-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-chromen-7-ol?
The canonical SMILES for (3S,4R)-3-phenyl-4-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-chromen-7-ol is Oc1ccc2c(c1)OC[C@H](c1ccccc1)[C@@H]2c1ccc(N2CCCCC2)cc1.
What is the InChIKey of (3S,4R)-3-phenyl-4-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-chromen-7-ol?
The InChIKey is CLEIEPLOSCWCTQ-AOYPEHQESA-N. The full InChI is InChI=1S/C26H27NO2/c28-22-13-14-23-25(17-22)29-18-24(19-7-3-1-4-8-19)26(23)20-9-11-21(12-10-20)27-15-5-2-6-16-27/h1,3-4,7-14,17,24,26,28H,2,5-6,15-16,18H2/t24-,26-/m1/s1.
What are the key properties of (3S,4R)-3-phenyl-4-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-chromen-7-ol?
(3S,4R)-3-phenyl-4-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-chromen-7-ol has a molecular weight of 385.51 g/mol, XLogP of 5.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-phenyl-4-(4-piperidin-1-ylphenyl)-3,4-dihydro-2H-chromen-7-ol is sourced from PubChem (CID 157198591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).