(3S)-3,4-dimethyl-1-(1-phenoxypropan-2-yl)pyrrolidine;5-fluoro-4-methyl-3,4-dihydro-2H-chromen-6-ol;phenol

C31H40FNO4 — CID 142952822

IUPAC(3S)-3,4-dimethyl-1-(1-phenoxypropan-2-yl)pyrrolidine;5-fluoro-4-methyl-3,4-dihydro-2H-chromen-6-ol;phenol
SMILESCC1CCOc2ccc(O)c(F)c21.CC1CN(C(C)COc2ccccc2)C[C@H]1C.Oc1ccccc1
InChIInChI=1S/C15H23NO.C10H11FO2.C6H6O/c1-12-9-16(10-13(12)2)14(3)11-17-15-7-5-4-6-8-15;1-6-4-5-13-8-3-2-7(12)10(11)9(6)8;7-6-4-2-1-3-5-6/h4-8,12-14H,9-11H2,1-3H3;2-3,6,12H,4-5H2,1H3;1-5,7H/t12-,13?,14?;;/m1../s1
InChIKeyRUNDOQZMVSYDDV-UNNLHAORSA-N
MW509.66 g/mol
LogP6.85
Rot. Bonds4

About (3S)-3,4-dimethyl-1-(1-phenoxypropan-2-yl)pyrrolidine;5-fluoro-4-methyl-3,4-dihydro-2H-chromen-6-ol;phenol

(3S)-3,4-dimethyl-1-(1-phenoxypropan-2-yl)pyrrolidine;5-fluoro-4-methyl-3,4-dihydro-2H-chromen-6-ol;phenol (PubChem CID 142952822) has the molecular formula C31H40FNO4 and a molecular weight of 509.66 g/mol. Its IUPAC name is (3S)-3,4-dimethyl-1-(1-phenoxypropan-2-yl)pyrrolidine;5-fluoro-4-methyl-3,4-dihydro-2H-chromen-6-ol;phenol.

Molecular Properties

Compound Name(3S)-3,4-dimethyl-1-(1-phenoxypropan-2-yl)pyrrolidine;5-fluoro-4-methyl-3,4-dihydro-2H-chromen-6-ol;phenol
PubChem CID142952822
Molecular FormulaC31H40FNO4
Molecular Weight509.66 g/mol
Exact Mass509.29
IUPAC Name(3S)-3,4-dimethyl-1-(1-phenoxypropan-2-yl)pyrrolidine;5-fluoro-4-methyl-3,4-dihydro-2H-chromen-6-ol;phenol
SMILESCC1CCOc2ccc(O)c(F)c21.CC1CN(C(C)COc2ccccc2)C[C@H]1C.Oc1ccccc1
InChIInChI=1S/C15H23NO.C10H11FO2.C6H6O/c1-12-9-16(10-13(12)2)14(3)11-17-15-7-5-4-6-8-15;1-6-4-5-13-8-3-2-7(12)10(11)9(6)8;7-6-4-2-1-3-5-6/h4-8,12-14H,9-11H2,1-3H3;2-3,6,12H,4-5H2,1H3;1-5,7H/t12-,13?,14?;;/m1../s1
InChIKeyRUNDOQZMVSYDDV-UNNLHAORSA-N
XLogP6.85
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.66
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-fluoro-4-methyl-3,4-dihydro-2H-chromen-6-ol;2-methyl-1-(2-phenoxyethyl)pyrrolidine;phenol
CID 142952767
(3R,4S)-3,4-dimethyl-1-[(2R)-2-phenoxypropyl]pyrrolidine;(4S)-4-methyl-3,4-dihydro-2H-chromen-6-ol;phenol
CID 142952864
2,3-dihydro-1,4-benzoxathiin-6-ol;2,3-dimethyl-1-[(2S)-1-phenoxypropan-2-yl]pyrrolidine;phenol
CID 142823270
(4S)-4-amino-5-fluoro-3,4-dihydro-2H-chromen-6-ol
CID 130611343
2-[4-[2-(3,4-dimethylpyrrolidin-1-yl)propoxy]phenyl]-3-(3-hydroxyphenyl)-4-methyl-2H-chromen-6-ol
CID 123244473
(4S)-4-methyl-3,4-dihydro-2H-chromen-7-ol;phenol;1-(2-phenoxyethyl)piperidine
CID 142952789
(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
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
(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
4-[4-methyl-2-[4-[2-(3-methylpyrrolidin-1-yl)propoxy]phenyl]-2H-chromen-3-yl]phenol
CID 126635973
4-[(Z)-1-[4-[(2S)-2-[(3R)-3-(fluoromethyl)pyrrolidin-1-yl]propoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 121427056
(2S)-2-[4-[2-(4-methylazocan-1-yl)propoxy]phenyl]-2,3-dihydro-1,4-benzoxathiin-6-ol;phenol
CID 142823258

Frequently Asked Questions

What is the IUPAC name of (3S)-3,4-dimethyl-1-(1-phenoxypropan-2-yl)pyrrolidine;5-fluoro-4-methyl-3,4-dihydro-2H-chromen-6-ol;phenol?
The IUPAC name of (3S)-3,4-dimethyl-1-(1-phenoxypropan-2-yl)pyrrolidine;5-fluoro-4-methyl-3,4-dihydro-2H-chromen-6-ol;phenol (CID 142952822) is (3S)-3,4-dimethyl-1-(1-phenoxypropan-2-yl)pyrrolidine;5-fluoro-4-methyl-3,4-dihydro-2H-chromen-6-ol;phenol.
What is the SMILES notation for (3S)-3,4-dimethyl-1-(1-phenoxypropan-2-yl)pyrrolidine;5-fluoro-4-methyl-3,4-dihydro-2H-chromen-6-ol;phenol?
The canonical SMILES for (3S)-3,4-dimethyl-1-(1-phenoxypropan-2-yl)pyrrolidine;5-fluoro-4-methyl-3,4-dihydro-2H-chromen-6-ol;phenol is CC1CCOc2ccc(O)c(F)c21.CC1CN(C(C)COc2ccccc2)C[C@H]1C.Oc1ccccc1.
What is the InChIKey of (3S)-3,4-dimethyl-1-(1-phenoxypropan-2-yl)pyrrolidine;5-fluoro-4-methyl-3,4-dihydro-2H-chromen-6-ol;phenol?
The InChIKey is RUNDOQZMVSYDDV-UNNLHAORSA-N. The full InChI is InChI=1S/C15H23NO.C10H11FO2.C6H6O/c1-12-9-16(10-13(12)2)14(3)11-17-15-7-5-4-6-8-15;1-6-4-5-13-8-3-2-7(12)10(11)9(6)8;7-6-4-2-1-3-5-6/h4-8,12-14H,9-11H2,1-3H3;2-3,6,12H,4-5H2,1H3;1-5,7H/t12-,13?,14?;;/m1../s1.
What are the key properties of (3S)-3,4-dimethyl-1-(1-phenoxypropan-2-yl)pyrrolidine;5-fluoro-4-methyl-3,4-dihydro-2H-chromen-6-ol;phenol?
(3S)-3,4-dimethyl-1-(1-phenoxypropan-2-yl)pyrrolidine;5-fluoro-4-methyl-3,4-dihydro-2H-chromen-6-ol;phenol has a molecular weight of 509.66 g/mol, XLogP of 6.85, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,4-dimethyl-1-(1-phenoxypropan-2-yl)pyrrolidine;5-fluoro-4-methyl-3,4-dihydro-2H-chromen-6-ol;phenol is sourced from PubChem (CID 142952822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).