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

C29H33NO4 — CID 11155391

IUPAC(2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol
SMILESC[C@@H]1c2ccc(O)cc2O[C@@H](c2ccc(OCCN3CCCCC3)cc2)[C@H]1c1ccc(O)cc1
InChIInChI=1S/C29H33NO4/c1-20-26-14-11-24(32)19-27(26)34-29(28(20)21-5-9-23(31)10-6-21)22-7-12-25(13-8-22)33-18-17-30-15-3-2-4-16-30/h5-14,19-20,28-29,31-32H,2-4,15-18H2,1H3/t20-,28-,29+/m1/s1
InChIKeyQZFNCDFOOSETTB-FXAGJUNHSA-N
MW459.59 g/mol
LogP5.98
Rot. Bonds6

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

(2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol (PubChem CID 11155391) has the molecular formula C29H33NO4 and a molecular weight of 459.59 g/mol. Its IUPAC name is (2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol.

Molecular Properties

Compound Name(2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol
PubChem CID11155391
Molecular FormulaC29H33NO4
Molecular Weight459.59 g/mol
Exact Mass459.24
IUPAC Name(2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol
SMILESC[C@@H]1c2ccc(O)cc2O[C@@H](c2ccc(OCCN3CCCCC3)cc2)[C@H]1c1ccc(O)cc1
InChIInChI=1S/C29H33NO4/c1-20-26-14-11-24(32)19-27(26)34-29(28(20)21-5-9-23(31)10-6-21)22-7-12-25(13-8-22)33-18-17-30-15-3-2-4-16-30/h5-14,19-20,28-29,31-32H,2-4,15-18H2,1H3/t20-,28-,29+/m1/s1
InChIKeyQZFNCDFOOSETTB-FXAGJUNHSA-N
XLogP5.98
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.59
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol?
The IUPAC name of (2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol (CID 11155391) is (2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol.
What is the SMILES notation for (2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol?
The canonical SMILES for (2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol is C[C@@H]1c2ccc(O)cc2O[C@@H](c2ccc(OCCN3CCCCC3)cc2)[C@H]1c1ccc(O)cc1.
What is the InChIKey of (2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol?
The InChIKey is QZFNCDFOOSETTB-FXAGJUNHSA-N. The full InChI is InChI=1S/C29H33NO4/c1-20-26-14-11-24(32)19-27(26)34-29(28(20)21-5-9-23(31)10-6-21)22-7-12-25(13-8-22)33-18-17-30-15-3-2-4-16-30/h5-14,19-20,28-29,31-32H,2-4,15-18H2,1H3/t20-,28-,29+/m1/s1.
What are the key properties of (2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol?
(2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol has a molecular weight of 459.59 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol is sourced from PubChem (CID 11155391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).