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

C33H33NO3 — CID 20703954

IUPAC(3S,4R)-3-(4-phenylphenyl)-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol
SMILESOc1ccc2c(c1)OC[C@H](c1ccc(-c3ccccc3)cc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C33H33NO3/c35-28-14-17-30-32(22-28)37-23-31(26-10-8-25(9-11-26)24-6-2-1-3-7-24)33(30)27-12-15-29(16-13-27)36-21-20-34-18-4-5-19-34/h1-3,6-17,22,31,33,35H,4-5,18-21,23H2/t31-,33-/m1/s1
InChIKeyFTNLUDFRKIDOJF-ZQWAWDFXSA-N
MW491.63 g/mol
LogP6.84
Rot. Bonds7

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

(3S,4R)-3-(4-phenylphenyl)-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol (PubChem CID 20703954) has the molecular formula C33H33NO3 and a molecular weight of 491.63 g/mol. Its IUPAC name is (3S,4R)-3-(4-phenylphenyl)-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol.

Molecular Properties

Compound Name(3S,4R)-3-(4-phenylphenyl)-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol
PubChem CID20703954
Molecular FormulaC33H33NO3
Molecular Weight491.63 g/mol
Exact Mass491.25
IUPAC Name(3S,4R)-3-(4-phenylphenyl)-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol
SMILESOc1ccc2c(c1)OC[C@H](c1ccc(-c3ccccc3)cc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C33H33NO3/c35-28-14-17-30-32(22-28)37-23-31(26-10-8-25(9-11-26)24-6-2-1-3-7-24)33(30)27-12-15-29(16-13-27)36-21-20-34-18-4-5-19-34/h1-3,6-17,22,31,33,35H,4-5,18-21,23H2/t31-,33-/m1/s1
InChIKeyFTNLUDFRKIDOJF-ZQWAWDFXSA-N
XLogP6.84
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.63
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-(4-phenylphenyl)-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol?
The IUPAC name of (3S,4R)-3-(4-phenylphenyl)-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol (CID 20703954) is (3S,4R)-3-(4-phenylphenyl)-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol.
What is the SMILES notation for (3S,4R)-3-(4-phenylphenyl)-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol?
The canonical SMILES for (3S,4R)-3-(4-phenylphenyl)-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol is Oc1ccc2c(c1)OC[C@H](c1ccc(-c3ccccc3)cc1)[C@@H]2c1ccc(OCCN2CCCC2)cc1.
What is the InChIKey of (3S,4R)-3-(4-phenylphenyl)-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol?
The InChIKey is FTNLUDFRKIDOJF-ZQWAWDFXSA-N. The full InChI is InChI=1S/C33H33NO3/c35-28-14-17-30-32(22-28)37-23-31(26-10-8-25(9-11-26)24-6-2-1-3-7-24)33(30)27-12-15-29(16-13-27)36-21-20-34-18-4-5-19-34/h1-3,6-17,22,31,33,35H,4-5,18-21,23H2/t31-,33-/m1/s1.
What are the key properties of (3S,4R)-3-(4-phenylphenyl)-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol?
(3S,4R)-3-(4-phenylphenyl)-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol has a molecular weight of 491.63 g/mol, XLogP of 6.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-(4-phenylphenyl)-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol is sourced from PubChem (CID 20703954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).