(19S)-19-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaene-5,15-diol

C29H28FNO5 — CID 122621200

IUPAC(19S)-19-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaene-5,15-diol
SMILESOc1ccc2c(c1)O[C@@H](c1ccc(OCCN3CC(CF)C3)cc1)C1=C2CCOc2cc(O)ccc21
InChIInChI=1S/C29H28FNO5/c30-15-18-16-31(17-18)10-12-34-22-5-1-19(2-6-22)29-28-24(23-7-3-21(33)14-27(23)36-29)9-11-35-26-13-20(32)4-8-25(26)28/h1-8,13-14,18,29,32-33H,9-12,15-17H2/t29-/m0/s1
InChIKeyOXWBLBDJUUJFFV-LJAQVGFWSA-N
MW489.54 g/mol
LogP5.20
Rot. Bonds6

About (19S)-19-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaene-5,15-diol

(19S)-19-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaene-5,15-diol (PubChem CID 122621200) has the molecular formula C29H28FNO5 and a molecular weight of 489.54 g/mol. Its IUPAC name is (19S)-19-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaene-5,15-diol.

Molecular Properties

Compound Name(19S)-19-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaene-5,15-diol
PubChem CID122621200
Molecular FormulaC29H28FNO5
Molecular Weight489.54 g/mol
Exact Mass489.20
IUPAC Name(19S)-19-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaene-5,15-diol
SMILESOc1ccc2c(c1)O[C@@H](c1ccc(OCCN3CC(CF)C3)cc1)C1=C2CCOc2cc(O)ccc21
InChIInChI=1S/C29H28FNO5/c30-15-18-16-31(17-18)10-12-34-22-5-1-19(2-6-22)29-28-24(23-7-3-21(33)14-27(23)36-29)9-11-35-26-13-20(32)4-8-25(26)28/h1-8,13-14,18,29,32-33H,9-12,15-17H2/t29-/m0/s1
InChIKeyOXWBLBDJUUJFFV-LJAQVGFWSA-N
XLogP5.20
TPSA71.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.54
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (19S)-19-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaene-5,15-diol with MolForge

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Related Compounds

Acolbifene
CID 155435
Gdc-0927
CID 87055263
(R)-5-[4-(2-Piperidin-1-yl-ethoxy)-phenyl]-11,12-dihydro-5H-6,13-dioxa-benzo[3,4]cyclohepta[1,2-a]naphthalene-2,8-diol
CID 44597742
(2S)-2-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-3-(3-hydroxyphenyl)-4-methyl-2H-1-benzopyran-8-ol
CID 121409965
(8R)-8-(4-{2-[3-(fluoromethyl)azetidin-1-yl]ethoxy}phenyl)-1,8-dihydro-2H-[1]benzopyrano[4,3-d][1]benzoxepine-5,11-diol
CID 122620887
Chf-4227
CID 9912639
(19R)-5-methoxy-19-[4-(2-piperidin-1-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaen-15-ol
CID 9848809
1-[2-[4-[(19R)-5,15-dimethoxy-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaen-19-yl]phenoxy]ethyl]piperidine
CID 10029432
(19R)-15-methoxy-19-[4-(2-piperidin-1-ylethoxy)phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaen-5-ol
CID 10323679
rac-Acolbifene
CID 9804157
2H-1-Benzopyran-7-ol, 3,4-dihydro-3-phenyl-4-(4-(2-(1-pyrrolidinyl)ethoxy)phenyl)-, cis-(-)-
CID 9823142
3-(4-hydroxyphenyl)-2-[4-(2-piperidin-1-ylethoxy)phenyl]-2H-chromen-7-ol
CID 9889626

Frequently Asked Questions

What is the IUPAC name of (19S)-19-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaene-5,15-diol?
The IUPAC name of (19S)-19-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaene-5,15-diol (CID 122621200) is (19S)-19-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaene-5,15-diol.
What is the SMILES notation for (19S)-19-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaene-5,15-diol?
The canonical SMILES for (19S)-19-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaene-5,15-diol is Oc1ccc2c(c1)O[C@@H](c1ccc(OCCN3CC(CF)C3)cc1)C1=C2CCOc2cc(O)ccc21.
What is the InChIKey of (19S)-19-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaene-5,15-diol?
The InChIKey is OXWBLBDJUUJFFV-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H28FNO5/c30-15-18-16-31(17-18)10-12-34-22-5-1-19(2-6-22)29-28-24(23-7-3-21(33)14-27(23)36-29)9-11-35-26-13-20(32)4-8-25(26)28/h1-8,13-14,18,29,32-33H,9-12,15-17H2/t29-/m0/s1.
What are the key properties of (19S)-19-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaene-5,15-diol?
(19S)-19-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaene-5,15-diol has a molecular weight of 489.54 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (19S)-19-[4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8,18-dioxatetracyclo[9.8.0.02,7.012,17]nonadeca-1(11),2(7),3,5,12(17),13,15-heptaene-5,15-diol is sourced from PubChem (CID 122621200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).