(2S)-2-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-3-(4-hydroxyphenyl)-4-methyl-2H-chromen-7-ol

C28H28FNO4 — CID 122644392

IUPAC(2S)-2-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-3-(4-hydroxyphenyl)-4-methyl-2H-chromen-7-ol
SMILESCCCN1CC(Oc2ccc([C@@H]3Oc4cc(O)ccc4C(C)=C3c3ccc(O)cc3)cc2F)C1
InChIInChI=1S/C28H28FNO4/c1-3-12-30-15-22(16-30)33-25-11-6-19(13-24(25)29)28-27(18-4-7-20(31)8-5-18)17(2)23-10-9-21(32)14-26(23)34-28/h4-11,13-14,22,28,31-32H,3,12,15-16H2,1-2H3/t28-/m0/s1
InChIKeyWDDVIDLBVUTICU-NDEPHWFRSA-N
MW461.53 g/mol
LogP5.77
Rot. Bonds6

About (2S)-2-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-3-(4-hydroxyphenyl)-4-methyl-2H-chromen-7-ol

(2S)-2-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-3-(4-hydroxyphenyl)-4-methyl-2H-chromen-7-ol (PubChem CID 122644392) has the molecular formula C28H28FNO4 and a molecular weight of 461.53 g/mol. Its IUPAC name is (2S)-2-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-3-(4-hydroxyphenyl)-4-methyl-2H-chromen-7-ol.

Molecular Properties

Compound Name(2S)-2-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-3-(4-hydroxyphenyl)-4-methyl-2H-chromen-7-ol
PubChem CID122644392
Molecular FormulaC28H28FNO4
Molecular Weight461.53 g/mol
Exact Mass461.20
IUPAC Name(2S)-2-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-3-(4-hydroxyphenyl)-4-methyl-2H-chromen-7-ol
SMILESCCCN1CC(Oc2ccc([C@@H]3Oc4cc(O)ccc4C(C)=C3c3ccc(O)cc3)cc2F)C1
InChIInChI=1S/C28H28FNO4/c1-3-12-30-15-22(16-30)33-25-11-6-19(13-24(25)29)28-27(18-4-7-20(31)8-5-18)17(2)23-10-9-21(32)14-26(23)34-28/h4-11,13-14,22,28,31-32H,3,12,15-16H2,1-2H3/t28-/m0/s1
InChIKeyWDDVIDLBVUTICU-NDEPHWFRSA-N
XLogP5.77
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.53
LogP ≤ 55.77
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

(2S)-3-(4-hydroxyphenyl)-4-methyl-2-[4-(1-propylazetidin-3-yl)oxyphenyl]-2H-chromen-7-ol;sulfane
CID 159375224
(2R)-2-[3-fluoro-4-[(1-propylazetidin-3-yl)methyl]phenyl]-3-(4-hydroxyphenyl)-4-methyl-2H-chromen-7-ol
CID 122644402
2-[4-[dideuterio-[1-(3,3,3-trideuteriopropyl)azetidin-3-yl]methyl]phenyl]-3-(4-hydroxyphenyl)-4-methyl-2H-chromen-7-ol
CID 122644364
3-(3,5-difluorophenyl)-4-methyl-2-(4-methylphenyl)-2H-chromen-7-ol
CID 155589063
2-[4-[deuterio-[1-(3,3,3-trideuteriopropyl)azetidin-3-yl]methyl]phenyl]-3-(4-hydroxyphenyl)-4-(trideuteriomethyl)-2H-chromen-7-ol
CID 122644360
2-[4-[3-deuterio-1-(3,3-dideuteriopropyl)azetidin-3-yl]sulfanylphenyl]-3-(4-hydroxyphenyl)-4-(trideuteriomethyl)-2H-chromen-7-ol
CID 122644379
4-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-7-hydroxy-4-methyl-2H-chromen-3-yl]benzonitrile
CID 86764356
4-methyl-2-(4-methylphenyl)-3-phenyl-2H-chromen-7-ol
CID 176984968
(2R)-4-ethyl-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-hydroxyphenyl)-2H-chromen-7-ol
CID 121423225
(2R)-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(4-methoxyphenyl)-4-methyl-2H-chromen-6-ol
CID 86764137
(2R)-3-[4-fluoro-3-(hydroxymethyl)phenyl]-2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-4-methyl-2H-chromen-6-ol
CID 121409961
2-[3-[3-chloro-5-[2-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydroxy-4-methyl-2H-chromen-3-yl]phenyl]-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-(3-fluorophenyl)-4-methyl-2H-chromen-7-ol
CID 129160516

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-3-(4-hydroxyphenyl)-4-methyl-2H-chromen-7-ol?
The IUPAC name of (2S)-2-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-3-(4-hydroxyphenyl)-4-methyl-2H-chromen-7-ol (CID 122644392) is (2S)-2-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-3-(4-hydroxyphenyl)-4-methyl-2H-chromen-7-ol.
What is the SMILES notation for (2S)-2-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-3-(4-hydroxyphenyl)-4-methyl-2H-chromen-7-ol?
The canonical SMILES for (2S)-2-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-3-(4-hydroxyphenyl)-4-methyl-2H-chromen-7-ol is CCCN1CC(Oc2ccc([C@@H]3Oc4cc(O)ccc4C(C)=C3c3ccc(O)cc3)cc2F)C1.
What is the InChIKey of (2S)-2-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-3-(4-hydroxyphenyl)-4-methyl-2H-chromen-7-ol?
The InChIKey is WDDVIDLBVUTICU-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H28FNO4/c1-3-12-30-15-22(16-30)33-25-11-6-19(13-24(25)29)28-27(18-4-7-20(31)8-5-18)17(2)23-10-9-21(32)14-26(23)34-28/h4-11,13-14,22,28,31-32H,3,12,15-16H2,1-2H3/t28-/m0/s1.
What are the key properties of (2S)-2-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-3-(4-hydroxyphenyl)-4-methyl-2H-chromen-7-ol?
(2S)-2-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-3-(4-hydroxyphenyl)-4-methyl-2H-chromen-7-ol has a molecular weight of 461.53 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-fluoro-4-(1-propylazetidin-3-yl)oxyphenyl]-3-(4-hydroxyphenyl)-4-methyl-2H-chromen-7-ol is sourced from PubChem (CID 122644392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).