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

C34H35NO3 — CID 46227281

IUPAC4-[(2R,3S,4S)-3-phenyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]phenol
SMILESOc1ccc([C@@H]2Oc3ccccc3[C@H](c3ccc(OCCN4CCCCC4)cc3)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C34H35NO3/c36-28-17-13-27(14-18-28)34-33(25-9-3-1-4-10-25)32(30-11-5-6-12-31(30)38-34)26-15-19-29(20-16-26)37-24-23-35-21-7-2-8-22-35/h1,3-6,9-20,32-34,36H,2,7-8,21-24H2/t32-,33+,34-/m0/s1
InChIKeySWDVOOPRYHDOBJ-GMTSZFNJSA-N
MW505.66 g/mol
LogP7.31
Rot. Bonds7

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

4-[(2R,3S,4S)-3-phenyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]phenol (PubChem CID 46227281) has the molecular formula C34H35NO3 and a molecular weight of 505.66 g/mol. Its IUPAC name is 4-[(2R,3S,4S)-3-phenyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]phenol.

Molecular Properties

Compound Name4-[(2R,3S,4S)-3-phenyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]phenol
PubChem CID46227281
Molecular FormulaC34H35NO3
Molecular Weight505.66 g/mol
Exact Mass505.26
IUPAC Name4-[(2R,3S,4S)-3-phenyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]phenol
SMILESOc1ccc([C@@H]2Oc3ccccc3[C@H](c3ccc(OCCN4CCCCC4)cc3)[C@H]2c2ccccc2)cc1
InChIInChI=1S/C34H35NO3/c36-28-17-13-27(14-18-28)34-33(25-9-3-1-4-10-25)32(30-11-5-6-12-31(30)38-34)26-15-19-29(20-16-26)37-24-23-35-21-7-2-8-22-35/h1,3-6,9-20,32-34,36H,2,7-8,21-24H2/t32-,33+,34-/m0/s1
InChIKeySWDVOOPRYHDOBJ-GMTSZFNJSA-N
XLogP7.31
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.66
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-phenyl-4-[4-(4-piperidin-1-ylbutoxy)phenyl]-3,4-dihydro-2H-chromen-2-ol
CID 19603869
3-phenyl-4-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-3,4-dihydro-2H-chromen-2-ol
CID 67603233
(2S,3R)-3-(4-hydroxyphenyl)-4-nitroso-2-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol
CID 91932832
ethane;methanol;1-[2-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]ethyl]pyrrolidine
CID 90800401
1-[2-[4-(2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl)phenoxy]ethyl]pyrrolidine
CID 57304704
methanol;1-[3-[4-(3-phenyl-3,4-dihydro-2H-chromen-4-yl)phenoxy]propyl]azepane
CID 90958030
3-(4-hydroxyphenyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol
CID 142952766
(3S,4R)-3-(4-phenylphenyl)-4-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol
CID 20703954
5-chloro-3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-7-ol
CID 10207063
(2S,3R)-5-chloro-3-phenyl-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;hydrochloride
CID 10128531
(5S,6S)-6-phenyl-5-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 10527520
(3S)-3-phenyl-4-[4-(3-piperidin-1-ylpropoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol
CID 67603491

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,3S,4S)-3-phenyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]phenol?
The IUPAC name of 4-[(2R,3S,4S)-3-phenyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]phenol (CID 46227281) is 4-[(2R,3S,4S)-3-phenyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]phenol.
What is the SMILES notation for 4-[(2R,3S,4S)-3-phenyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]phenol?
The canonical SMILES for 4-[(2R,3S,4S)-3-phenyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]phenol is Oc1ccc([C@@H]2Oc3ccccc3[C@H](c3ccc(OCCN4CCCCC4)cc3)[C@H]2c2ccccc2)cc1.
What is the InChIKey of 4-[(2R,3S,4S)-3-phenyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]phenol?
The InChIKey is SWDVOOPRYHDOBJ-GMTSZFNJSA-N. The full InChI is InChI=1S/C34H35NO3/c36-28-17-13-27(14-18-28)34-33(25-9-3-1-4-10-25)32(30-11-5-6-12-31(30)38-34)26-15-19-29(20-16-26)37-24-23-35-21-7-2-8-22-35/h1,3-6,9-20,32-34,36H,2,7-8,21-24H2/t32-,33+,34-/m0/s1.
What are the key properties of 4-[(2R,3S,4S)-3-phenyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]phenol?
4-[(2R,3S,4S)-3-phenyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]phenol has a molecular weight of 505.66 g/mol, XLogP of 7.31, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,3S,4S)-3-phenyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]phenol is sourced from PubChem (CID 46227281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).