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

C28H31NO2 — CID 67596177

IUPAC(3R,4S)-3-phenyl-4-[4-(2-piperidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-7-ol
SMILESOc1ccc2c(c1)OC[C@@H](c1ccccc1)[C@H]2c1ccc(CCN2CCCCC2)cc1
InChIInChI=1S/C28H31NO2/c30-24-13-14-25-27(19-24)31-20-26(22-7-3-1-4-8-22)28(25)23-11-9-21(10-12-23)15-18-29-16-5-2-6-17-29/h1,3-4,7-14,19,26,28,30H,2,5-6,15-18,20H2/t26-,28-/m0/s1
InChIKeyFVCVUMMGKZRYSR-XCZPVHLTSA-N
MW413.56 g/mol
LogP5.73
Rot. Bonds5

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

(3R,4S)-3-phenyl-4-[4-(2-piperidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-7-ol (PubChem CID 67596177) has the molecular formula C28H31NO2 and a molecular weight of 413.56 g/mol. Its IUPAC name is (3R,4S)-3-phenyl-4-[4-(2-piperidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-7-ol.

Molecular Properties

Compound Name(3R,4S)-3-phenyl-4-[4-(2-piperidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-7-ol
PubChem CID67596177
Molecular FormulaC28H31NO2
Molecular Weight413.56 g/mol
Exact Mass413.24
IUPAC Name(3R,4S)-3-phenyl-4-[4-(2-piperidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-7-ol
SMILESOc1ccc2c(c1)OC[C@@H](c1ccccc1)[C@H]2c1ccc(CCN2CCCCC2)cc1
InChIInChI=1S/C28H31NO2/c30-24-13-14-25-27(19-24)31-20-26(22-7-3-1-4-8-22)28(25)23-11-9-21(10-12-23)15-18-29-16-5-2-6-17-29/h1,3-4,7-14,19,26,28,30H,2,5-6,15-18,20H2/t26-,28-/m0/s1
InChIKeyFVCVUMMGKZRYSR-XCZPVHLTSA-N
XLogP5.73
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-phenyl-4-[4-(2-piperidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-7-ol?
The IUPAC name of (3R,4S)-3-phenyl-4-[4-(2-piperidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-7-ol (CID 67596177) is (3R,4S)-3-phenyl-4-[4-(2-piperidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-7-ol.
What is the SMILES notation for (3R,4S)-3-phenyl-4-[4-(2-piperidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-7-ol?
The canonical SMILES for (3R,4S)-3-phenyl-4-[4-(2-piperidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-7-ol is Oc1ccc2c(c1)OC[C@@H](c1ccccc1)[C@H]2c1ccc(CCN2CCCCC2)cc1.
What is the InChIKey of (3R,4S)-3-phenyl-4-[4-(2-piperidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-7-ol?
The InChIKey is FVCVUMMGKZRYSR-XCZPVHLTSA-N. The full InChI is InChI=1S/C28H31NO2/c30-24-13-14-25-27(19-24)31-20-26(22-7-3-1-4-8-22)28(25)23-11-9-21(10-12-23)15-18-29-16-5-2-6-17-29/h1,3-4,7-14,19,26,28,30H,2,5-6,15-18,20H2/t26-,28-/m0/s1.
What are the key properties of (3R,4S)-3-phenyl-4-[4-(2-piperidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-7-ol?
(3R,4S)-3-phenyl-4-[4-(2-piperidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-7-ol has a molecular weight of 413.56 g/mol, XLogP of 5.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-phenyl-4-[4-(2-piperidin-1-ylethyl)phenyl]-3,4-dihydro-2H-chromen-7-ol is sourced from PubChem (CID 67596177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).