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

C23H21ClF2O2 — CID 15582669

IUPAC2-chloro-1-fluoro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene
SMILESCC(C)(COCc1ccc(F)c(Oc2ccccc2)c1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C23H21ClF2O2/c1-23(2,17-9-11-20(25)19(24)13-17)15-27-14-16-8-10-21(26)22(12-16)28-18-6-4-3-5-7-18/h3-13H,14-15H2,1-2H3
InChIKeyQBENTIPSHNWHJO-UHFFFAOYSA-N
MW402.87 g/mol
LogP6.90
Rot. Bonds7

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

2-chloro-1-fluoro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene (PubChem CID 15582669) has the molecular formula C23H21ClF2O2 and a molecular weight of 402.87 g/mol. Its IUPAC name is 2-chloro-1-fluoro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene.

Molecular Properties

Compound Name2-chloro-1-fluoro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene
PubChem CID15582669
Molecular FormulaC23H21ClF2O2
Molecular Weight402.87 g/mol
Exact Mass402.12
IUPAC Name2-chloro-1-fluoro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene
SMILESCC(C)(COCc1ccc(F)c(Oc2ccccc2)c1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C23H21ClF2O2/c1-23(2,17-9-11-20(25)19(24)13-17)15-27-14-16-8-10-21(26)22(12-16)28-18-6-4-3-5-7-18/h3-13H,14-15H2,1-2H3
InChIKeyQBENTIPSHNWHJO-UHFFFAOYSA-N
XLogP6.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.87
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-fluoro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene?
The IUPAC name of 2-chloro-1-fluoro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene (CID 15582669) is 2-chloro-1-fluoro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene.
What is the SMILES notation for 2-chloro-1-fluoro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene?
The canonical SMILES for 2-chloro-1-fluoro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene is CC(C)(COCc1ccc(F)c(Oc2ccccc2)c1)c1ccc(F)c(Cl)c1.
What is the InChIKey of 2-chloro-1-fluoro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene?
The InChIKey is QBENTIPSHNWHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF2O2/c1-23(2,17-9-11-20(25)19(24)13-17)15-27-14-16-8-10-21(26)22(12-16)28-18-6-4-3-5-7-18/h3-13H,14-15H2,1-2H3.
What are the key properties of 2-chloro-1-fluoro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene?
2-chloro-1-fluoro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene has a molecular weight of 402.87 g/mol, XLogP of 6.90, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-fluoro-4-[1-[(4-fluoro-3-phenoxyphenyl)methoxy]-2-methylpropan-2-yl]benzene is sourced from PubChem (CID 15582669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).