2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone

C27H27ClFNO3 — CID 155686146

IUPAC2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone
SMILESCc1cc(OCC(=O)N2CCCC2)cc(Cl)c1Cc1ccc(O)c(Cc2ccc(F)cc2)c1
InChIInChI=1S/C27H27ClFNO3/c1-18-12-23(33-17-27(32)30-10-2-3-11-30)16-25(28)24(18)15-20-6-9-26(31)21(14-20)13-19-4-7-22(29)8-5-19/h4-9,12,14,16,31H,2-3,10-11,13,15,17H2,1H3
InChIKeyPQICQWKEMHSGGT-UHFFFAOYSA-N
MW467.97 g/mol
LogP5.68
Rot. Bonds7

About 2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone

2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone (PubChem CID 155686146) has the molecular formula C27H27ClFNO3 and a molecular weight of 467.97 g/mol. Its IUPAC name is 2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone
PubChem CID155686146
Molecular FormulaC27H27ClFNO3
Molecular Weight467.97 g/mol
Exact Mass467.17
IUPAC Name2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone
SMILESCc1cc(OCC(=O)N2CCCC2)cc(Cl)c1Cc1ccc(O)c(Cc2ccc(F)cc2)c1
InChIInChI=1S/C27H27ClFNO3/c1-18-12-23(33-17-27(32)30-10-2-3-11-30)16-25(28)24(18)15-20-6-9-26(31)21(14-20)13-19-4-7-22(29)8-5-19/h4-9,12,14,16,31H,2-3,10-11,13,15,17H2,1H3
InChIKeyPQICQWKEMHSGGT-UHFFFAOYSA-N
XLogP5.68
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.97
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

US9714221, Example 5
CID 130232781
US9714221, Example 39
CID 130232807
US9714221, Example 8
CID 130232895
US9714221, Example 4
CID 130233196
US9714221, Example 58
CID 130233396
US9714221, Example 43
CID 130232317
US9714221, Example 89
CID 130232874
US9714221, Example 23
CID 130232335
US9714221, Example 37
CID 130232371
US9714221, Example 13
CID 130232380
US9714221, Example 180
CID 130232421
US9714221, Example 122
CID 130232785

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone (CID 155686146) is 2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone is Cc1cc(OCC(=O)N2CCCC2)cc(Cl)c1Cc1ccc(O)c(Cc2ccc(F)cc2)c1.
What is the InChIKey of 2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone?
The InChIKey is PQICQWKEMHSGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClFNO3/c1-18-12-23(33-17-27(32)30-10-2-3-11-30)16-25(28)24(18)15-20-6-9-26(31)21(14-20)13-19-4-7-22(29)8-5-19/h4-9,12,14,16,31H,2-3,10-11,13,15,17H2,1H3.
What are the key properties of 2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone?
2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone has a molecular weight of 467.97 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 155686146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).