(3R,4S)-3-(2,3,4,5,6-pentafluorophenyl)-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol

C28H26F5NO3 — CID 86757590

IUPAC(3R,4S)-3-(2,3,4,5,6-pentafluorophenyl)-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol
SMILESOc1ccc2c(c1)OC[C@@H](c1c(F)c(F)c(F)c(F)c1F)[C@H]2c1ccc(OCCN2CCCCC2)cc1
InChIInChI=1S/C28H26F5NO3/c29-24-23(25(30)27(32)28(33)26(24)31)20-15-37-21-14-17(35)6-9-19(21)22(20)16-4-7-18(8-5-16)36-13-12-34-10-2-1-3-11-34/h4-9,14,20,22,35H,1-3,10-13,15H2/t20-,22+/m1/s1
InChIKeyIQLNWUXUUXBPJI-IRLDBZIGSA-N
MW519.51 g/mol
LogP6.26
Rot. Bonds6

About (3R,4S)-3-(2,3,4,5,6-pentafluorophenyl)-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol

(3R,4S)-3-(2,3,4,5,6-pentafluorophenyl)-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol (PubChem CID 86757590) has the molecular formula C28H26F5NO3 and a molecular weight of 519.51 g/mol. Its IUPAC name is (3R,4S)-3-(2,3,4,5,6-pentafluorophenyl)-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol.

Molecular Properties

Compound Name(3R,4S)-3-(2,3,4,5,6-pentafluorophenyl)-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol
PubChem CID86757590
Molecular FormulaC28H26F5NO3
Molecular Weight519.51 g/mol
Exact Mass519.18
IUPAC Name(3R,4S)-3-(2,3,4,5,6-pentafluorophenyl)-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol
SMILESOc1ccc2c(c1)OC[C@@H](c1c(F)c(F)c(F)c(F)c1F)[C@H]2c1ccc(OCCN2CCCCC2)cc1
InChIInChI=1S/C28H26F5NO3/c29-24-23(25(30)27(32)28(33)26(24)31)20-15-37-21-14-17(35)6-9-19(21)22(20)16-4-7-18(8-5-16)36-13-12-34-10-2-1-3-11-34/h4-9,14,20,22,35H,1-3,10-13,15H2/t20-,22+/m1/s1
InChIKeyIQLNWUXUUXBPJI-IRLDBZIGSA-N
XLogP6.26
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.51
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (3R,4S)-3-(2,3,4,5,6-pentafluorophenyl)-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-(2,3,4,5,6-pentafluorophenyl)-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol?
The IUPAC name of (3R,4S)-3-(2,3,4,5,6-pentafluorophenyl)-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol (CID 86757590) is (3R,4S)-3-(2,3,4,5,6-pentafluorophenyl)-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol.
What is the SMILES notation for (3R,4S)-3-(2,3,4,5,6-pentafluorophenyl)-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol?
The canonical SMILES for (3R,4S)-3-(2,3,4,5,6-pentafluorophenyl)-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol is Oc1ccc2c(c1)OC[C@@H](c1c(F)c(F)c(F)c(F)c1F)[C@H]2c1ccc(OCCN2CCCCC2)cc1.
What is the InChIKey of (3R,4S)-3-(2,3,4,5,6-pentafluorophenyl)-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol?
The InChIKey is IQLNWUXUUXBPJI-IRLDBZIGSA-N. The full InChI is InChI=1S/C28H26F5NO3/c29-24-23(25(30)27(32)28(33)26(24)31)20-15-37-21-14-17(35)6-9-19(21)22(20)16-4-7-18(8-5-16)36-13-12-34-10-2-1-3-11-34/h4-9,14,20,22,35H,1-3,10-13,15H2/t20-,22+/m1/s1.
What are the key properties of (3R,4S)-3-(2,3,4,5,6-pentafluorophenyl)-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol?
(3R,4S)-3-(2,3,4,5,6-pentafluorophenyl)-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol has a molecular weight of 519.51 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-(2,3,4,5,6-pentafluorophenyl)-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol is sourced from PubChem (CID 86757590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).