5-fluoro-3-(4-hydroxyphenyl)-4-methyl-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2H-chromen-7-ol;5-fluoro-4-methyl-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-ol;5-fluoro-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-one

C106H122F3N3O18 — CID 160766470

IUPAC5-fluoro-3-(4-hydroxyphenyl)-4-methyl-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2H-chromen-7-ol;5-fluoro-4-methyl-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-ol;5-fluoro-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-one
SMILESCC1=C(c2ccc(O)cc2)C(c2ccc(OCCN3CC[C@@H](C)C3)cc2)Oc2cc(O)cc(F)c21.C[C@@H]1CCN(CCOc2ccc(C3Oc4cc(OC5CCCCO5)cc(F)c4C(=O)C3c3ccc(OC4CCCCO4)cc3)cc2)C1.C[C@@H]1CCN(CCOc2ccc(C3Oc4cc(OC5CCCCO5)cc(F)c4C(C)(O)C3c3ccc(OC4CCCCO4)cc3)cc2)C1
InChIInChI=1S/C39H48FNO7.C38H44FNO7.C29H30FNO4/c1-26-17-18-41(25-26)19-22-43-29-13-11-28(12-14-29)38-36(27-9-15-30(16-10-27)46-34-7-3-5-20-44-34)39(2,42)37-32(40)23-31(24-33(37)48-38)47-35-8-4-6-21-45-35;1-25-16-17-40(24-25)18-21-42-28-12-10-27(11-13-28)38-35(26-8-14-29(15-9-26)45-33-6-2-4-19-43-33)37(41)36-31(39)22-30(23-32(36)47-38)46-34-7-3-5-20-44-34;1-18-11-12-31(17-18)13-14-34-24-9-5-21(6-10-24)29-27(20-3-7-22(32)8-4-20)19(2)28-25(30)15-23(33)16-26(28)35-29/h9-16,23-24,26,34-36,38,42H,3-8,17-22,25H2,1-2H3;8-15,22-23,25,33-35,38H,2-7,16-21,24H2,1H3;3-10,15-16,18,29,32-33H,11-14,17H2,1-2H3/t26-,34?,35?,36?,38?,39?;25-,33?,34?,35?,38?;18-,29?/m111/s1
InChIKeyRYSZLQWNMDKTTO-CNYUURECSA-N
MW1783.14 g/mol
LogP20.96
Rot. Bonds26

About 5-fluoro-3-(4-hydroxyphenyl)-4-methyl-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2H-chromen-7-ol;5-fluoro-4-methyl-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-ol;5-fluoro-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-one

5-fluoro-3-(4-hydroxyphenyl)-4-methyl-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2H-chromen-7-ol;5-fluoro-4-methyl-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-ol;5-fluoro-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-one (PubChem CID 160766470) has the molecular formula C106H122F3N3O18 and a molecular weight of 1783.14 g/mol. Its IUPAC name is 5-fluoro-3-(4-hydroxyphenyl)-4-methyl-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2H-chromen-7-ol;5-fluoro-4-methyl-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-ol;5-fluoro-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name5-fluoro-3-(4-hydroxyphenyl)-4-methyl-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2H-chromen-7-ol;5-fluoro-4-methyl-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-ol;5-fluoro-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-one
PubChem CID160766470
Molecular FormulaC106H122F3N3O18
Molecular Weight1783.14 g/mol
Exact Mass1781.87
IUPAC Name5-fluoro-3-(4-hydroxyphenyl)-4-methyl-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2H-chromen-7-ol;5-fluoro-4-methyl-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-ol;5-fluoro-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-one
SMILESCC1=C(c2ccc(O)cc2)C(c2ccc(OCCN3CC[C@@H](C)C3)cc2)Oc2cc(O)cc(F)c21.C[C@@H]1CCN(CCOc2ccc(C3Oc4cc(OC5CCCCO5)cc(F)c4C(=O)C3c3ccc(OC4CCCCO4)cc3)cc2)C1.C[C@@H]1CCN(CCOc2ccc(C3Oc4cc(OC5CCCCO5)cc(F)c4C(C)(O)C3c3ccc(OC4CCCCO4)cc3)cc2)C1
InChIInChI=1S/C39H48FNO7.C38H44FNO7.C29H30FNO4/c1-26-17-18-41(25-26)19-22-43-29-13-11-28(12-14-29)38-36(27-9-15-30(16-10-27)46-34-7-3-5-20-44-34)39(2,42)37-32(40)23-31(24-33(37)48-38)47-35-8-4-6-21-45-35;1-25-16-17-40(24-25)18-21-42-28-12-10-27(11-13-28)38-35(26-8-14-29(15-9-26)45-33-6-2-4-19-43-33)37(41)36-31(39)22-30(23-32(36)47-38)46-34-7-3-5-20-44-34;1-18-11-12-31(17-18)13-14-34-24-9-5-21(6-10-24)29-27(20-3-7-22(32)8-4-20)19(2)28-25(30)15-23(33)16-26(28)35-29/h9-16,23-24,26,34-36,38,42H,3-8,17-22,25H2,1-2H3;8-15,22-23,25,33-35,38H,2-7,16-21,24H2,1H3;3-10,15-16,18,29,32-33H,11-14,17H2,1-2H3/t26-,34?,35?,36?,38?,39?;25-,33?,34?,35?,38?;18-,29?/m111/s1
InChIKeyRYSZLQWNMDKTTO-CNYUURECSA-N
XLogP20.96
TPSA216.70 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds26
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001783.14
LogP ≤ 520.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 5-fluoro-3-(4-hydroxyphenyl)-4-methyl-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2H-chromen-7-ol;5-fluoro-4-methyl-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-ol;5-fluoro-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-(4-hydroxyphenyl)-4-methyl-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2H-chromen-7-ol;5-fluoro-4-methyl-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-ol;5-fluoro-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-one?
The IUPAC name of 5-fluoro-3-(4-hydroxyphenyl)-4-methyl-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2H-chromen-7-ol;5-fluoro-4-methyl-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-ol;5-fluoro-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-one (CID 160766470) is 5-fluoro-3-(4-hydroxyphenyl)-4-methyl-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2H-chromen-7-ol;5-fluoro-4-methyl-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-ol;5-fluoro-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for 5-fluoro-3-(4-hydroxyphenyl)-4-methyl-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2H-chromen-7-ol;5-fluoro-4-methyl-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-ol;5-fluoro-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-one?
The canonical SMILES for 5-fluoro-3-(4-hydroxyphenyl)-4-methyl-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2H-chromen-7-ol;5-fluoro-4-methyl-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-ol;5-fluoro-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-one is CC1=C(c2ccc(O)cc2)C(c2ccc(OCCN3CC[C@@H](C)C3)cc2)Oc2cc(O)cc(F)c21.C[C@@H]1CCN(CCOc2ccc(C3Oc4cc(OC5CCCCO5)cc(F)c4C(=O)C3c3ccc(OC4CCCCO4)cc3)cc2)C1.C[C@@H]1CCN(CCOc2ccc(C3Oc4cc(OC5CCCCO5)cc(F)c4C(C)(O)C3c3ccc(OC4CCCCO4)cc3)cc2)C1.
What is the InChIKey of 5-fluoro-3-(4-hydroxyphenyl)-4-methyl-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2H-chromen-7-ol;5-fluoro-4-methyl-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-ol;5-fluoro-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-one?
The InChIKey is RYSZLQWNMDKTTO-CNYUURECSA-N. The full InChI is InChI=1S/C39H48FNO7.C38H44FNO7.C29H30FNO4/c1-26-17-18-41(25-26)19-22-43-29-13-11-28(12-14-29)38-36(27-9-15-30(16-10-27)46-34-7-3-5-20-44-34)39(2,42)37-32(40)23-31(24-33(37)48-38)47-35-8-4-6-21-45-35;1-25-16-17-40(24-25)18-21-42-28-12-10-27(11-13-28)38-35(26-8-14-29(15-9-26)45-33-6-2-4-19-43-33)37(41)36-31(39)22-30(23-32(36)47-38)46-34-7-3-5-20-44-34;1-18-11-12-31(17-18)13-14-34-24-9-5-21(6-10-24)29-27(20-3-7-22(32)8-4-20)19(2)28-25(30)15-23(33)16-26(28)35-29/h9-16,23-24,26,34-36,38,42H,3-8,17-22,25H2,1-2H3;8-15,22-23,25,33-35,38H,2-7,16-21,24H2,1H3;3-10,15-16,18,29,32-33H,11-14,17H2,1-2H3/t26-,34?,35?,36?,38?,39?;25-,33?,34?,35?,38?;18-,29?/m111/s1.
What are the key properties of 5-fluoro-3-(4-hydroxyphenyl)-4-methyl-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2H-chromen-7-ol;5-fluoro-4-methyl-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-ol;5-fluoro-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-one?
5-fluoro-3-(4-hydroxyphenyl)-4-methyl-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2H-chromen-7-ol;5-fluoro-4-methyl-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-ol;5-fluoro-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-one has a molecular weight of 1783.14 g/mol, XLogP of 20.96, 26 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-(4-hydroxyphenyl)-4-methyl-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2H-chromen-7-ol;5-fluoro-4-methyl-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-ol;5-fluoro-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-7-(oxan-2-yloxy)-3-[4-(oxan-2-yloxy)phenyl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 160766470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).