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

C30H34FNO4 — CID 142952761

IUPAC(2R,3R,4S)-2-[4-[2-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-5-fluoro-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydro-2H-chromen-6-ol
SMILESC[C@@H]1c2c(ccc(O)c2F)O[C@@H](c2ccc(OCCN3C[C@H](C)[C@@H](C)C3)cc2)[C@H]1c1ccc(O)cc1
InChIInChI=1S/C30H34FNO4/c1-18-16-32(17-19(18)2)14-15-35-24-10-6-22(7-11-24)30-27(21-4-8-23(33)9-5-21)20(3)28-26(36-30)13-12-25(34)29(28)31/h4-13,18-20,27,30,33-34H,14-17H2,1-3H3/t18-,19-,20-,27+,30-/m0/s1
InChIKeyULLGMLFRIPSFKM-WYNHLRBOSA-N
MW491.60 g/mol
LogP6.22
Rot. Bonds6

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

(2R,3R,4S)-2-[4-[2-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-5-fluoro-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydro-2H-chromen-6-ol (PubChem CID 142952761) has the molecular formula C30H34FNO4 and a molecular weight of 491.60 g/mol. Its IUPAC name is (2R,3R,4S)-2-[4-[2-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-5-fluoro-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydro-2H-chromen-6-ol.

Molecular Properties

Compound Name(2R,3R,4S)-2-[4-[2-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-5-fluoro-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydro-2H-chromen-6-ol
PubChem CID142952761
Molecular FormulaC30H34FNO4
Molecular Weight491.60 g/mol
Exact Mass491.25
IUPAC Name(2R,3R,4S)-2-[4-[2-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-5-fluoro-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydro-2H-chromen-6-ol
SMILESC[C@@H]1c2c(ccc(O)c2F)O[C@@H](c2ccc(OCCN3C[C@H](C)[C@@H](C)C3)cc2)[C@H]1c1ccc(O)cc1
InChIInChI=1S/C30H34FNO4/c1-18-16-32(17-19(18)2)14-15-35-24-10-6-22(7-11-24)30-27(21-4-8-23(33)9-5-21)20(3)28-26(36-30)13-12-25(34)29(28)31/h4-13,18-20,27,30,33-34H,14-17H2,1-3H3/t18-,19-,20-,27+,30-/m0/s1
InChIKeyULLGMLFRIPSFKM-WYNHLRBOSA-N
XLogP6.22
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.60
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

(2S,3R)-5-fluoro-3-(4-hydroxyphenyl)-2-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 10116761
(2S,3S,4S)-4-ethyl-3-(4-hydroxyphenyl)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-3,4-dihydro-2H-chromen-6-ol
CID 11431419
(2S,3R)-2-[4-[2-(3-ethylazetidin-1-yl)ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 122631785
(2S,3R)-3-(4-hydroxyphenyl)-2-[4-[2-[(3S)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 10115709
3-(2,3-difluoro-4-hydroxyphenyl)-4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)ethoxy]phenyl]-2H-chromen-7-ol
CID 123793948
4-[(2R,3S,4S)-3-phenyl-4-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-2-yl]phenol
CID 46227281
(2S,3R)-3-(3-hydroxyphenyl)-2-[4-[2-[(3R)-3-methylpyrrolidin-1-yl]ethoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;hydrochloride
CID 10152337
(2S,3R)-3-(4-hydroxyphenyl)-4-nitroso-2-[4-(2-piperidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-7-ol
CID 91932832
3-(4-hydroxyphenyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-3,4-dihydro-2H-chromen-6-ol
CID 142952766
5-fluoro-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-fluorophenyl)-4-methyl-2H-chromen-6-ol
CID 121409944
(2S,3R)-2-[4-[2-[(2R,3R)-2,3-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 10152507
(2S,3R)-5-fluoro-3-(4-hydroxyphenyl)-2-[4-[(2S)-2-pyrrolidin-1-ylpropoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol
CID 70849523

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-[4-[2-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-5-fluoro-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydro-2H-chromen-6-ol?
The IUPAC name of (2R,3R,4S)-2-[4-[2-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-5-fluoro-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydro-2H-chromen-6-ol (CID 142952761) is (2R,3R,4S)-2-[4-[2-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-5-fluoro-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydro-2H-chromen-6-ol.
What is the SMILES notation for (2R,3R,4S)-2-[4-[2-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-5-fluoro-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydro-2H-chromen-6-ol?
The canonical SMILES for (2R,3R,4S)-2-[4-[2-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-5-fluoro-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydro-2H-chromen-6-ol is C[C@@H]1c2c(ccc(O)c2F)O[C@@H](c2ccc(OCCN3C[C@H](C)[C@@H](C)C3)cc2)[C@H]1c1ccc(O)cc1.
What is the InChIKey of (2R,3R,4S)-2-[4-[2-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-5-fluoro-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydro-2H-chromen-6-ol?
The InChIKey is ULLGMLFRIPSFKM-WYNHLRBOSA-N. The full InChI is InChI=1S/C30H34FNO4/c1-18-16-32(17-19(18)2)14-15-35-24-10-6-22(7-11-24)30-27(21-4-8-23(33)9-5-21)20(3)28-26(36-30)13-12-25(34)29(28)31/h4-13,18-20,27,30,33-34H,14-17H2,1-3H3/t18-,19-,20-,27+,30-/m0/s1.
What are the key properties of (2R,3R,4S)-2-[4-[2-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-5-fluoro-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydro-2H-chromen-6-ol?
(2R,3R,4S)-2-[4-[2-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-5-fluoro-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydro-2H-chromen-6-ol has a molecular weight of 491.60 g/mol, XLogP of 6.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-2-[4-[2-[(3R,4R)-3,4-dimethylpyrrolidin-1-yl]ethoxy]phenyl]-5-fluoro-3-(4-hydroxyphenyl)-4-methyl-3,4-dihydro-2H-chromen-6-ol is sourced from PubChem (CID 142952761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).