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

C29H30FNO3 — CID 122644402

IUPAC(2R)-2-[3-fluoro-4-[(1-propylazetidin-3-yl)methyl]phenyl]-3-(4-hydroxyphenyl)-4-methyl-2H-chromen-7-ol
SMILESCCCN1CC(Cc2ccc([C@H]3Oc4cc(O)ccc4C(C)=C3c3ccc(O)cc3)cc2F)C1
InChIInChI=1S/C29H30FNO3/c1-3-12-31-16-19(17-31)13-21-4-5-22(14-26(21)30)29-28(20-6-8-23(32)9-7-20)18(2)25-11-10-24(33)15-27(25)34-29/h4-11,14-15,19,29,32-33H,3,12-13,16-17H2,1-2H3/t29-/m1/s1
InChIKeyAWZJEIJDVPIDGS-GDLZYMKVSA-N
MW459.56 g/mol
LogP6.19
Rot. Bonds6

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

(2R)-2-[3-fluoro-4-[(1-propylazetidin-3-yl)methyl]phenyl]-3-(4-hydroxyphenyl)-4-methyl-2H-chromen-7-ol (PubChem CID 122644402) has the molecular formula C29H30FNO3 and a molecular weight of 459.56 g/mol. Its IUPAC name is (2R)-2-[3-fluoro-4-[(1-propylazetidin-3-yl)methyl]phenyl]-3-(4-hydroxyphenyl)-4-methyl-2H-chromen-7-ol.

Molecular Properties

Compound Name(2R)-2-[3-fluoro-4-[(1-propylazetidin-3-yl)methyl]phenyl]-3-(4-hydroxyphenyl)-4-methyl-2H-chromen-7-ol
PubChem CID122644402
Molecular FormulaC29H30FNO3
Molecular Weight459.56 g/mol
Exact Mass459.22
IUPAC Name(2R)-2-[3-fluoro-4-[(1-propylazetidin-3-yl)methyl]phenyl]-3-(4-hydroxyphenyl)-4-methyl-2H-chromen-7-ol
SMILESCCCN1CC(Cc2ccc([C@H]3Oc4cc(O)ccc4C(C)=C3c3ccc(O)cc3)cc2F)C1
InChIInChI=1S/C29H30FNO3/c1-3-12-31-16-19(17-31)13-21-4-5-22(14-26(21)30)29-28(20-6-8-23(32)9-7-20)18(2)25-11-10-24(33)15-27(25)34-29/h4-11,14-15,19,29,32-33H,3,12-13,16-17H2,1-2H3/t29-/m1/s1
InChIKeyAWZJEIJDVPIDGS-GDLZYMKVSA-N
XLogP6.19
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.56
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-fluoro-4-[(1-propylazetidin-3-yl)methyl]phenyl]-3-(4-hydroxyphenyl)-4-methyl-2H-chromen-7-ol?
The IUPAC name of (2R)-2-[3-fluoro-4-[(1-propylazetidin-3-yl)methyl]phenyl]-3-(4-hydroxyphenyl)-4-methyl-2H-chromen-7-ol (CID 122644402) is (2R)-2-[3-fluoro-4-[(1-propylazetidin-3-yl)methyl]phenyl]-3-(4-hydroxyphenyl)-4-methyl-2H-chromen-7-ol.
What is the SMILES notation for (2R)-2-[3-fluoro-4-[(1-propylazetidin-3-yl)methyl]phenyl]-3-(4-hydroxyphenyl)-4-methyl-2H-chromen-7-ol?
The canonical SMILES for (2R)-2-[3-fluoro-4-[(1-propylazetidin-3-yl)methyl]phenyl]-3-(4-hydroxyphenyl)-4-methyl-2H-chromen-7-ol is CCCN1CC(Cc2ccc([C@H]3Oc4cc(O)ccc4C(C)=C3c3ccc(O)cc3)cc2F)C1.
What is the InChIKey of (2R)-2-[3-fluoro-4-[(1-propylazetidin-3-yl)methyl]phenyl]-3-(4-hydroxyphenyl)-4-methyl-2H-chromen-7-ol?
The InChIKey is AWZJEIJDVPIDGS-GDLZYMKVSA-N. The full InChI is InChI=1S/C29H30FNO3/c1-3-12-31-16-19(17-31)13-21-4-5-22(14-26(21)30)29-28(20-6-8-23(32)9-7-20)18(2)25-11-10-24(33)15-27(25)34-29/h4-11,14-15,19,29,32-33H,3,12-13,16-17H2,1-2H3/t29-/m1/s1.
What are the key properties of (2R)-2-[3-fluoro-4-[(1-propylazetidin-3-yl)methyl]phenyl]-3-(4-hydroxyphenyl)-4-methyl-2H-chromen-7-ol?
(2R)-2-[3-fluoro-4-[(1-propylazetidin-3-yl)methyl]phenyl]-3-(4-hydroxyphenyl)-4-methyl-2H-chromen-7-ol has a molecular weight of 459.56 g/mol, XLogP of 6.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[3-fluoro-4-[(1-propylazetidin-3-yl)methyl]phenyl]-3-(4-hydroxyphenyl)-4-methyl-2H-chromen-7-ol is sourced from PubChem (CID 122644402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).