1-[1-[4-[[3-[(2-fluorophenyl)methyl]phenyl]methoxy]phenyl]pyrrolidin-2-yl]propan-2-one

C27H28FNO2 — CID 58218553

IUPAC1-[1-[4-[[3-[(2-fluorophenyl)methyl]phenyl]methoxy]phenyl]pyrrolidin-2-yl]propan-2-one
SMILESCC(=O)CC1CCCN1c1ccc(OCc2cccc(Cc3ccccc3F)c2)cc1
InChIInChI=1S/C27H28FNO2/c1-20(30)16-25-9-5-15-29(25)24-11-13-26(14-12-24)31-19-22-7-4-6-21(17-22)18-23-8-2-3-10-27(23)28/h2-4,6-8,10-14,17,25H,5,9,15-16,18-19H2,1H3
InChIKeyDVFFIDMESHBUCG-UHFFFAOYSA-N
MW417.52 g/mol
LogP5.94
Rot. Bonds8

About 1-[1-[4-[[3-[(2-fluorophenyl)methyl]phenyl]methoxy]phenyl]pyrrolidin-2-yl]propan-2-one

1-[1-[4-[[3-[(2-fluorophenyl)methyl]phenyl]methoxy]phenyl]pyrrolidin-2-yl]propan-2-one (PubChem CID 58218553) has the molecular formula C27H28FNO2 and a molecular weight of 417.52 g/mol. Its IUPAC name is 1-[1-[4-[[3-[(2-fluorophenyl)methyl]phenyl]methoxy]phenyl]pyrrolidin-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-[4-[[3-[(2-fluorophenyl)methyl]phenyl]methoxy]phenyl]pyrrolidin-2-yl]propan-2-one
PubChem CID58218553
Molecular FormulaC27H28FNO2
Molecular Weight417.52 g/mol
Exact Mass417.21
IUPAC Name1-[1-[4-[[3-[(2-fluorophenyl)methyl]phenyl]methoxy]phenyl]pyrrolidin-2-yl]propan-2-one
SMILESCC(=O)CC1CCCN1c1ccc(OCc2cccc(Cc3ccccc3F)c2)cc1
InChIInChI=1S/C27H28FNO2/c1-20(30)16-25-9-5-15-29(25)24-11-13-26(14-12-24)31-19-22-7-4-6-21(17-22)18-23-8-2-3-10-27(23)28/h2-4,6-8,10-14,17,25H,5,9,15-16,18-19H2,1H3
InChIKeyDVFFIDMESHBUCG-UHFFFAOYSA-N
XLogP5.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.52
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 1-[1-[4-[[3-[(2-fluorophenyl)methyl]phenyl]methoxy]phenyl]pyrrolidin-2-yl]propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2S)-1-[4-[[3-(2-fluorophenoxy)phenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid
CID 58218656
2-[1-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid
CID 51348447
2-[1-[4-[(2-fluoro-5-methylphenyl)methoxy]phenyl]pyrrolidin-2-yl]acetic acid
CID 51347255
methyl 2-[(2S)-1-[4-[[4-(2-fluoro-5-methoxyphenyl)-3-methylphenyl]methoxy]phenyl]pyrrolidin-2-yl]acetate
CID 90214617
2-[1-[4-[[2-(trifluoromethoxy)phenyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid
CID 51347705
2-[(2R)-1-[4-(2-benzylphenoxy)phenyl]pyrrolidin-2-yl]acetic acid
CID 58218592
2-[1-[4-[3-[(2-fluorophenyl)methyl]phenoxy]phenyl]-5-methylpyrrolidin-2-yl]acetic acid
CID 67085902
2-[1-[4-[(3,4-difluorophenyl)methyl]phenyl]pyrrolidin-2-yl]acetic acid
CID 51348011
2-[1-[4-(naphthalen-2-ylmethyl)phenyl]pyrrolidin-2-yl]acetic acid
CID 51348596
1-[(2R)-1-ethylpyrrolidin-2-yl]-N-[[3-[(2-fluorophenyl)methoxy]phenyl]methyl]methanamine
CID 51628113
1-(1-ethylpyrrolidin-2-yl)-N-[[3-[(2-fluorophenyl)methoxy]phenyl]methyl]methanamine
CID 17213818
2-[(2S)-1-[4-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]methoxy]phenyl]pyrrolidin-2-yl]acetic acid
CID 67085416

Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-[[3-[(2-fluorophenyl)methyl]phenyl]methoxy]phenyl]pyrrolidin-2-yl]propan-2-one?
The IUPAC name of 1-[1-[4-[[3-[(2-fluorophenyl)methyl]phenyl]methoxy]phenyl]pyrrolidin-2-yl]propan-2-one (CID 58218553) is 1-[1-[4-[[3-[(2-fluorophenyl)methyl]phenyl]methoxy]phenyl]pyrrolidin-2-yl]propan-2-one.
What is the SMILES notation for 1-[1-[4-[[3-[(2-fluorophenyl)methyl]phenyl]methoxy]phenyl]pyrrolidin-2-yl]propan-2-one?
The canonical SMILES for 1-[1-[4-[[3-[(2-fluorophenyl)methyl]phenyl]methoxy]phenyl]pyrrolidin-2-yl]propan-2-one is CC(=O)CC1CCCN1c1ccc(OCc2cccc(Cc3ccccc3F)c2)cc1.
What is the InChIKey of 1-[1-[4-[[3-[(2-fluorophenyl)methyl]phenyl]methoxy]phenyl]pyrrolidin-2-yl]propan-2-one?
The InChIKey is DVFFIDMESHBUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FNO2/c1-20(30)16-25-9-5-15-29(25)24-11-13-26(14-12-24)31-19-22-7-4-6-21(17-22)18-23-8-2-3-10-27(23)28/h2-4,6-8,10-14,17,25H,5,9,15-16,18-19H2,1H3.
What are the key properties of 1-[1-[4-[[3-[(2-fluorophenyl)methyl]phenyl]methoxy]phenyl]pyrrolidin-2-yl]propan-2-one?
1-[1-[4-[[3-[(2-fluorophenyl)methyl]phenyl]methoxy]phenyl]pyrrolidin-2-yl]propan-2-one has a molecular weight of 417.52 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-[[3-[(2-fluorophenyl)methyl]phenyl]methoxy]phenyl]pyrrolidin-2-yl]propan-2-one is sourced from PubChem (CID 58218553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).