(3R)-1-[[4-[(Z)-1-fluoro-2-[2-methyl-3-(2-methylphenyl)phenyl]ethenyl]-2-methoxyphenyl]methyl]pyrrolidin-3-ol

C28H30FNO2 — CID 175877819

IUPAC(3R)-1-[[4-[(Z)-1-fluoro-2-[2-methyl-3-(2-methylphenyl)phenyl]ethenyl]-2-methoxyphenyl]methyl]pyrrolidin-3-ol
SMILESCOc1cc(/C(F)=C/c2cccc(-c3ccccc3C)c2C)ccc1CN1CC[C@@H](O)C1
InChIInChI=1S/C28H30FNO2/c1-19-7-4-5-9-25(19)26-10-6-8-21(20(26)2)15-27(29)22-11-12-23(28(16-22)32-3)17-30-14-13-24(31)18-30/h4-12,15-16,24,31H,13-14,17-18H2,1-3H3/b27-15-/t24-/m1/s1
InChIKeyIXMSPRSSNYTWGS-XPQMWKTPSA-N
MW431.55 g/mol
LogP6.01
Rot. Bonds6

About (3R)-1-[[4-[(Z)-1-fluoro-2-[2-methyl-3-(2-methylphenyl)phenyl]ethenyl]-2-methoxyphenyl]methyl]pyrrolidin-3-ol

(3R)-1-[[4-[(Z)-1-fluoro-2-[2-methyl-3-(2-methylphenyl)phenyl]ethenyl]-2-methoxyphenyl]methyl]pyrrolidin-3-ol (PubChem CID 175877819) has the molecular formula C28H30FNO2 and a molecular weight of 431.55 g/mol. Its IUPAC name is (3R)-1-[[4-[(Z)-1-fluoro-2-[2-methyl-3-(2-methylphenyl)phenyl]ethenyl]-2-methoxyphenyl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[[4-[(Z)-1-fluoro-2-[2-methyl-3-(2-methylphenyl)phenyl]ethenyl]-2-methoxyphenyl]methyl]pyrrolidin-3-ol
PubChem CID175877819
Molecular FormulaC28H30FNO2
Molecular Weight431.55 g/mol
Exact Mass431.23
IUPAC Name(3R)-1-[[4-[(Z)-1-fluoro-2-[2-methyl-3-(2-methylphenyl)phenyl]ethenyl]-2-methoxyphenyl]methyl]pyrrolidin-3-ol
SMILESCOc1cc(/C(F)=C/c2cccc(-c3ccccc3C)c2C)ccc1CN1CC[C@@H](O)C1
InChIInChI=1S/C28H30FNO2/c1-19-7-4-5-9-25(19)26-10-6-8-21(20(26)2)15-27(29)22-11-12-23(28(16-22)32-3)17-30-14-13-24(31)18-30/h4-12,15-16,24,31H,13-14,17-18H2,1-3H3/b27-15-/t24-/m1/s1
InChIKeyIXMSPRSSNYTWGS-XPQMWKTPSA-N
XLogP6.01
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.55
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[4-[(Z)-1-fluoro-2-[2-methyl-3-(2-methylphenyl)phenyl]ethenyl]-2-methoxyphenyl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[[4-[(Z)-1-fluoro-2-[2-methyl-3-(2-methylphenyl)phenyl]ethenyl]-2-methoxyphenyl]methyl]pyrrolidin-3-ol (CID 175877819) is (3R)-1-[[4-[(Z)-1-fluoro-2-[2-methyl-3-(2-methylphenyl)phenyl]ethenyl]-2-methoxyphenyl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[[4-[(Z)-1-fluoro-2-[2-methyl-3-(2-methylphenyl)phenyl]ethenyl]-2-methoxyphenyl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[[4-[(Z)-1-fluoro-2-[2-methyl-3-(2-methylphenyl)phenyl]ethenyl]-2-methoxyphenyl]methyl]pyrrolidin-3-ol is COc1cc(/C(F)=C/c2cccc(-c3ccccc3C)c2C)ccc1CN1CC[C@@H](O)C1.
What is the InChIKey of (3R)-1-[[4-[(Z)-1-fluoro-2-[2-methyl-3-(2-methylphenyl)phenyl]ethenyl]-2-methoxyphenyl]methyl]pyrrolidin-3-ol?
The InChIKey is IXMSPRSSNYTWGS-XPQMWKTPSA-N. The full InChI is InChI=1S/C28H30FNO2/c1-19-7-4-5-9-25(19)26-10-6-8-21(20(26)2)15-27(29)22-11-12-23(28(16-22)32-3)17-30-14-13-24(31)18-30/h4-12,15-16,24,31H,13-14,17-18H2,1-3H3/b27-15-/t24-/m1/s1.
What are the key properties of (3R)-1-[[4-[(Z)-1-fluoro-2-[2-methyl-3-(2-methylphenyl)phenyl]ethenyl]-2-methoxyphenyl]methyl]pyrrolidin-3-ol?
(3R)-1-[[4-[(Z)-1-fluoro-2-[2-methyl-3-(2-methylphenyl)phenyl]ethenyl]-2-methoxyphenyl]methyl]pyrrolidin-3-ol has a molecular weight of 431.55 g/mol, XLogP of 6.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[4-[(Z)-1-fluoro-2-[2-methyl-3-(2-methylphenyl)phenyl]ethenyl]-2-methoxyphenyl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 175877819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).