1-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]propan-2-one

C24H22ClFO3 — CID 160945353

IUPAC1-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]propan-2-one
SMILESCC(=O)COc1cc(C)c(Cc2ccc(O)c(Cc3ccc(F)cc3)c2)c(Cl)c1
InChIInChI=1S/C24H22ClFO3/c1-15-9-21(29-14-16(2)27)13-23(25)22(15)12-18-5-8-24(28)19(11-18)10-17-3-6-20(26)7-4-17/h3-9,11,13,28H,10,12,14H2,1-2H3
InChIKeySVAPBGPBQHTMDQ-UHFFFAOYSA-N
MW412.89 g/mol
LogP5.64
Rot. Bonds7

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

1-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]propan-2-one (PubChem CID 160945353) has the molecular formula C24H22ClFO3 and a molecular weight of 412.89 g/mol. Its IUPAC name is 1-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]propan-2-one.

Molecular Properties

Compound Name1-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]propan-2-one
PubChem CID160945353
Molecular FormulaC24H22ClFO3
Molecular Weight412.89 g/mol
Exact Mass412.12
IUPAC Name1-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]propan-2-one
SMILESCC(=O)COc1cc(C)c(Cc2ccc(O)c(Cc3ccc(F)cc3)c2)c(Cl)c1
InChIInChI=1S/C24H22ClFO3/c1-15-9-21(29-14-16(2)27)13-23(25)22(15)12-18-5-8-24(28)19(11-18)10-17-3-6-20(26)7-4-17/h3-9,11,13,28H,10,12,14H2,1-2H3
InChIKeySVAPBGPBQHTMDQ-UHFFFAOYSA-N
XLogP5.64
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.89
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]propan-2-one?
The IUPAC name of 1-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]propan-2-one (CID 160945353) is 1-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]propan-2-one.
What is the SMILES notation for 1-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]propan-2-one?
The canonical SMILES for 1-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]propan-2-one is CC(=O)COc1cc(C)c(Cc2ccc(O)c(Cc3ccc(F)cc3)c2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]propan-2-one?
The InChIKey is SVAPBGPBQHTMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFO3/c1-15-9-21(29-14-16(2)27)13-23(25)22(15)12-18-5-8-24(28)19(11-18)10-17-3-6-20(26)7-4-17/h3-9,11,13,28H,10,12,14H2,1-2H3.
What are the key properties of 1-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]propan-2-one?
1-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]propan-2-one has a molecular weight of 412.89 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[[3-[(4-fluorophenyl)methyl]-4-hydroxyphenyl]methyl]-5-methylphenoxy]propan-2-one is sourced from PubChem (CID 160945353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).