(2R,3R,4S)-5-fluoro-3-(4-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-3,4-dihydro-2H-chromen-6-ol

C29H32FNO4 — CID 11397412

IUPAC(2R,3R,4S)-5-fluoro-3-(4-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-3,4-dihydro-2H-chromen-6-ol
SMILESC[C@@H]1c2c(ccc(O)c2F)O[C@@H](c2ccc(OC[C@H](C)N3CCCC3)cc2)[C@H]1c1ccc(O)cc1
InChIInChI=1S/C29H32FNO4/c1-18(31-15-3-4-16-31)17-34-23-11-7-21(8-12-23)29-26(20-5-9-22(32)10-6-20)19(2)27-25(35-29)14-13-24(33)28(27)30/h5-14,18-19,26,29,32-33H,3-4,15-17H2,1-2H3/t18-,19-,26+,29-/m0/s1
InChIKeyPJDIJYZHMSPAKC-IWKAXJDJSA-N
MW477.58 g/mol
LogP6.12
Rot. Bonds6

About (2R,3R,4S)-5-fluoro-3-(4-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-3,4-dihydro-2H-chromen-6-ol

(2R,3R,4S)-5-fluoro-3-(4-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-3,4-dihydro-2H-chromen-6-ol (PubChem CID 11397412) has the molecular formula C29H32FNO4 and a molecular weight of 477.58 g/mol. Its IUPAC name is (2R,3R,4S)-5-fluoro-3-(4-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-3,4-dihydro-2H-chromen-6-ol.

Molecular Properties

Compound Name(2R,3R,4S)-5-fluoro-3-(4-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-3,4-dihydro-2H-chromen-6-ol
PubChem CID11397412
Molecular FormulaC29H32FNO4
Molecular Weight477.58 g/mol
Exact Mass477.23
IUPAC Name(2R,3R,4S)-5-fluoro-3-(4-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-3,4-dihydro-2H-chromen-6-ol
SMILESC[C@@H]1c2c(ccc(O)c2F)O[C@@H](c2ccc(OC[C@H](C)N3CCCC3)cc2)[C@H]1c1ccc(O)cc1
InChIInChI=1S/C29H32FNO4/c1-18(31-15-3-4-16-31)17-34-23-11-7-21(8-12-23)29-26(20-5-9-22(32)10-6-20)19(2)27-25(35-29)14-13-24(33)28(27)30/h5-14,18-19,26,29,32-33H,3-4,15-17H2,1-2H3/t18-,19-,26+,29-/m0/s1
InChIKeyPJDIJYZHMSPAKC-IWKAXJDJSA-N
XLogP6.12
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.58
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R,3R,4S)-5-fluoro-3-(4-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-3,4-dihydro-2H-chromen-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-5-fluoro-3-(4-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-3,4-dihydro-2H-chromen-6-ol?
The IUPAC name of (2R,3R,4S)-5-fluoro-3-(4-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-3,4-dihydro-2H-chromen-6-ol (CID 11397412) is (2R,3R,4S)-5-fluoro-3-(4-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-3,4-dihydro-2H-chromen-6-ol.
What is the SMILES notation for (2R,3R,4S)-5-fluoro-3-(4-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-3,4-dihydro-2H-chromen-6-ol?
The canonical SMILES for (2R,3R,4S)-5-fluoro-3-(4-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-3,4-dihydro-2H-chromen-6-ol is C[C@@H]1c2c(ccc(O)c2F)O[C@@H](c2ccc(OC[C@H](C)N3CCCC3)cc2)[C@H]1c1ccc(O)cc1.
What is the InChIKey of (2R,3R,4S)-5-fluoro-3-(4-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-3,4-dihydro-2H-chromen-6-ol?
The InChIKey is PJDIJYZHMSPAKC-IWKAXJDJSA-N. The full InChI is InChI=1S/C29H32FNO4/c1-18(31-15-3-4-16-31)17-34-23-11-7-21(8-12-23)29-26(20-5-9-22(32)10-6-20)19(2)27-25(35-29)14-13-24(33)28(27)30/h5-14,18-19,26,29,32-33H,3-4,15-17H2,1-2H3/t18-,19-,26+,29-/m0/s1.
What are the key properties of (2R,3R,4S)-5-fluoro-3-(4-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-3,4-dihydro-2H-chromen-6-ol?
(2R,3R,4S)-5-fluoro-3-(4-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-3,4-dihydro-2H-chromen-6-ol has a molecular weight of 477.58 g/mol, XLogP of 6.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-5-fluoro-3-(4-hydroxyphenyl)-4-methyl-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-3,4-dihydro-2H-chromen-6-ol is sourced from PubChem (CID 11397412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).