2-chloro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]phenol

C23H22ClFO3 — CID 19899566

IUPAC2-chloro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]phenol
SMILESCC(C)(COCc1ccc(F)c(Oc2ccccc2)c1)c1ccc(O)c(Cl)c1
InChIInChI=1S/C23H22ClFO3/c1-23(2,17-9-11-21(26)19(24)13-17)15-27-14-16-8-10-20(25)22(12-16)28-18-6-4-3-5-7-18/h3-13,26H,14-15H2,1-2H3
InChIKeyCEADJIOVMACORQ-UHFFFAOYSA-N
MW400.88 g/mol
LogP6.47
Rot. Bonds7

About 2-chloro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]phenol

2-chloro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]phenol (PubChem CID 19899566) has the molecular formula C23H22ClFO3 and a molecular weight of 400.88 g/mol. Its IUPAC name is 2-chloro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]phenol.

Molecular Properties

Compound Name2-chloro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]phenol
PubChem CID19899566
Molecular FormulaC23H22ClFO3
Molecular Weight400.88 g/mol
Exact Mass400.12
IUPAC Name2-chloro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]phenol
SMILESCC(C)(COCc1ccc(F)c(Oc2ccccc2)c1)c1ccc(O)c(Cl)c1
InChIInChI=1S/C23H22ClFO3/c1-23(2,17-9-11-21(26)19(24)13-17)15-27-14-16-8-10-20(25)22(12-16)28-18-6-4-3-5-7-18/h3-13,26H,14-15H2,1-2H3
InChIKeyCEADJIOVMACORQ-UHFFFAOYSA-N
XLogP6.47
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.88
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]phenol?
The IUPAC name of 2-chloro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]phenol (CID 19899566) is 2-chloro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]phenol.
What is the SMILES notation for 2-chloro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]phenol?
The canonical SMILES for 2-chloro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]phenol is CC(C)(COCc1ccc(F)c(Oc2ccccc2)c1)c1ccc(O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]phenol?
The InChIKey is CEADJIOVMACORQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFO3/c1-23(2,17-9-11-21(26)19(24)13-17)15-27-14-16-8-10-20(25)22(12-16)28-18-6-4-3-5-7-18/h3-13,26H,14-15H2,1-2H3.
What are the key properties of 2-chloro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]phenol?
2-chloro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]phenol has a molecular weight of 400.88 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]phenol is sourced from PubChem (CID 19899566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).