3-(4-hydroxyphenyl)-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-4-(trifluoromethyl)-4H-chromen-6-ol

C30H30F3NO4 — CID 89496758

IUPAC3-(4-hydroxyphenyl)-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-4-(trifluoromethyl)-4H-chromen-6-ol
SMILESC[C@@H]1CCN([C@@H](C)COc2ccc(C3=C(c4ccc(O)cc4)C(C(F)(F)F)c4cc(O)ccc4O3)cc2)C1
InChIInChI=1S/C30H30F3NO4/c1-18-13-14-34(16-18)19(2)17-37-24-10-5-21(6-11-24)29-27(20-3-7-22(35)8-4-20)28(30(31,32)33)25-15-23(36)9-12-26(25)38-29/h3-12,15,18-19,28,35-36H,13-14,16-17H2,1-2H3/t18-,19+,28?/m1/s1
InChIKeyFEYMFRZEWFBIQA-ZUDGUFDASA-N
MW525.57 g/mol
LogP6.81
Rot. Bonds6

About 3-(4-hydroxyphenyl)-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-4-(trifluoromethyl)-4H-chromen-6-ol

3-(4-hydroxyphenyl)-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-4-(trifluoromethyl)-4H-chromen-6-ol (PubChem CID 89496758) has the molecular formula C30H30F3NO4 and a molecular weight of 525.57 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-4-(trifluoromethyl)-4H-chromen-6-ol.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-4-(trifluoromethyl)-4H-chromen-6-ol
PubChem CID89496758
Molecular FormulaC30H30F3NO4
Molecular Weight525.57 g/mol
Exact Mass525.21
IUPAC Name3-(4-hydroxyphenyl)-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-4-(trifluoromethyl)-4H-chromen-6-ol
SMILESC[C@@H]1CCN([C@@H](C)COc2ccc(C3=C(c4ccc(O)cc4)C(C(F)(F)F)c4cc(O)ccc4O3)cc2)C1
InChIInChI=1S/C30H30F3NO4/c1-18-13-14-34(16-18)19(2)17-37-24-10-5-21(6-11-24)29-27(20-3-7-22(35)8-4-20)28(30(31,32)33)25-15-23(36)9-12-26(25)38-29/h3-12,15,18-19,28,35-36H,13-14,16-17H2,1-2H3/t18-,19+,28?/m1/s1
InChIKeyFEYMFRZEWFBIQA-ZUDGUFDASA-N
XLogP6.81
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.57
LogP ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)propoxy]phenyl]-2H-chromen-3-yl]phenol
CID 126635973
3-(3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(2S)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-4H-chromen-6-ol
CID 89497508
[4-[6-hydroxy-4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)propoxy]phenyl]-2H-chromen-3-yl]phenyl]methanesulfinate
CID 174685835
3-(2,4-difluoro-3-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-2H-chromen-6-ol
CID 54767430
4-fluoro-2-(4-hydroxyphenyl)-1-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-2,3-dihydro-1H-inden-5-ol
CID 54766262
3-[3-hydroxy-4-(trifluoromethyl)phenyl]-4-methyl-2-[6-methyl-4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]cyclohexa-2,4-dien-1-yl]-2H-chromen-6-ol
CID 163658719
(2S)-2-[4-[(2S)-2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-ol
CID 118364624
2-[4-[2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-ol
CID 138541461
[4-[8-hydroxy-4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)propoxy]phenyl]-2H-chromen-3-yl]phenyl]methanesulfinate
CID 174685815
(3R)-1-[(2S)-1-[4-(2H-chromen-2-yl)phenoxy]propan-2-yl]-3-methylpyrrolidine
CID 123754108
(2S)-2-[4-[2-(4-methylazocan-1-yl)propoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;phenol
CID 142823258
trimethyl-[2-[4-[4-methyl-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-6-(oxan-2-yloxy)-2H-chromen-3-yl]phenyl]ethynyl]silane
CID 89497128

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-4-(trifluoromethyl)-4H-chromen-6-ol?
The IUPAC name of 3-(4-hydroxyphenyl)-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-4-(trifluoromethyl)-4H-chromen-6-ol (CID 89496758) is 3-(4-hydroxyphenyl)-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-4-(trifluoromethyl)-4H-chromen-6-ol.
What is the SMILES notation for 3-(4-hydroxyphenyl)-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-4-(trifluoromethyl)-4H-chromen-6-ol?
The canonical SMILES for 3-(4-hydroxyphenyl)-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-4-(trifluoromethyl)-4H-chromen-6-ol is C[C@@H]1CCN([C@@H](C)COc2ccc(C3=C(c4ccc(O)cc4)C(C(F)(F)F)c4cc(O)ccc4O3)cc2)C1.
What is the InChIKey of 3-(4-hydroxyphenyl)-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-4-(trifluoromethyl)-4H-chromen-6-ol?
The InChIKey is FEYMFRZEWFBIQA-ZUDGUFDASA-N. The full InChI is InChI=1S/C30H30F3NO4/c1-18-13-14-34(16-18)19(2)17-37-24-10-5-21(6-11-24)29-27(20-3-7-22(35)8-4-20)28(30(31,32)33)25-15-23(36)9-12-26(25)38-29/h3-12,15,18-19,28,35-36H,13-14,16-17H2,1-2H3/t18-,19+,28?/m1/s1.
What are the key properties of 3-(4-hydroxyphenyl)-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-4-(trifluoromethyl)-4H-chromen-6-ol?
3-(4-hydroxyphenyl)-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-4-(trifluoromethyl)-4H-chromen-6-ol has a molecular weight of 525.57 g/mol, XLogP of 6.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-2-[4-[(2S)-2-[(3R)-3-methylpyrrolidin-1-yl]propoxy]phenyl]-4-(trifluoromethyl)-4H-chromen-6-ol is sourced from PubChem (CID 89496758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).