1-[3-(2-fluoro-4-methoxyphenyl)-3-methylbenzo[f]chromen-6-yl]pyrrolidine

C25H24FNO2 — CID 139813739

IUPAC1-[3-(2-fluoro-4-methoxyphenyl)-3-methylbenzo[f]chromen-6-yl]pyrrolidine
SMILESCOc1ccc(C2(C)C=Cc3c(cc(N4CCCC4)c4ccccc34)O2)c(F)c1
InChIInChI=1S/C25H24FNO2/c1-25(21-10-9-17(28-2)15-22(21)26)12-11-20-18-7-3-4-8-19(18)23(16-24(20)29-25)27-13-5-6-14-27/h3-4,7-12,15-16H,5-6,13-14H2,1-2H3
InChIKeyIFXPKGOZFCITDE-UHFFFAOYSA-N
MW389.47 g/mol
LogP5.91
Rot. Bonds3

About 1-[3-(2-fluoro-4-methoxyphenyl)-3-methylbenzo[f]chromen-6-yl]pyrrolidine

1-[3-(2-fluoro-4-methoxyphenyl)-3-methylbenzo[f]chromen-6-yl]pyrrolidine (PubChem CID 139813739) has the molecular formula C25H24FNO2 and a molecular weight of 389.47 g/mol. Its IUPAC name is 1-[3-(2-fluoro-4-methoxyphenyl)-3-methylbenzo[f]chromen-6-yl]pyrrolidine.

Molecular Properties

Compound Name1-[3-(2-fluoro-4-methoxyphenyl)-3-methylbenzo[f]chromen-6-yl]pyrrolidine
PubChem CID139813739
Molecular FormulaC25H24FNO2
Molecular Weight389.47 g/mol
Exact Mass389.18
IUPAC Name1-[3-(2-fluoro-4-methoxyphenyl)-3-methylbenzo[f]chromen-6-yl]pyrrolidine
SMILESCOc1ccc(C2(C)C=Cc3c(cc(N4CCCC4)c4ccccc34)O2)c(F)c1
InChIInChI=1S/C25H24FNO2/c1-25(21-10-9-17(28-2)15-22(21)26)12-11-20-18-7-3-4-8-19(18)23(16-24(20)29-25)27-13-5-6-14-27/h3-4,7-12,15-16H,5-6,13-14H2,1-2H3
InChIKeyIFXPKGOZFCITDE-UHFFFAOYSA-N
XLogP5.91
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.47
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-fluoro-4-methoxyphenyl)-3-methylbenzo[f]chromen-6-yl]pyrrolidine?
The IUPAC name of 1-[3-(2-fluoro-4-methoxyphenyl)-3-methylbenzo[f]chromen-6-yl]pyrrolidine (CID 139813739) is 1-[3-(2-fluoro-4-methoxyphenyl)-3-methylbenzo[f]chromen-6-yl]pyrrolidine.
What is the SMILES notation for 1-[3-(2-fluoro-4-methoxyphenyl)-3-methylbenzo[f]chromen-6-yl]pyrrolidine?
The canonical SMILES for 1-[3-(2-fluoro-4-methoxyphenyl)-3-methylbenzo[f]chromen-6-yl]pyrrolidine is COc1ccc(C2(C)C=Cc3c(cc(N4CCCC4)c4ccccc34)O2)c(F)c1.
What is the InChIKey of 1-[3-(2-fluoro-4-methoxyphenyl)-3-methylbenzo[f]chromen-6-yl]pyrrolidine?
The InChIKey is IFXPKGOZFCITDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FNO2/c1-25(21-10-9-17(28-2)15-22(21)26)12-11-20-18-7-3-4-8-19(18)23(16-24(20)29-25)27-13-5-6-14-27/h3-4,7-12,15-16H,5-6,13-14H2,1-2H3.
What are the key properties of 1-[3-(2-fluoro-4-methoxyphenyl)-3-methylbenzo[f]chromen-6-yl]pyrrolidine?
1-[3-(2-fluoro-4-methoxyphenyl)-3-methylbenzo[f]chromen-6-yl]pyrrolidine has a molecular weight of 389.47 g/mol, XLogP of 5.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-fluoro-4-methoxyphenyl)-3-methylbenzo[f]chromen-6-yl]pyrrolidine is sourced from PubChem (CID 139813739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).