1-[bromo(fluoro)methoxy]-2-chloro-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene

C24H23BrClFO3 — CID 19899569

IUPAC1-[bromo(fluoro)methoxy]-2-chloro-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
SMILESCC(C)(COCc1cccc(Oc2ccccc2)c1)c1ccc(OC(F)Br)c(Cl)c1
InChIInChI=1S/C24H23BrClFO3/c1-24(2,18-11-12-22(21(26)14-18)30-23(25)27)16-28-15-17-7-6-10-20(13-17)29-19-8-4-3-5-9-19/h3-14,23H,15-16H2,1-2H3
InChIKeyMEUYDPSMRZWMEJ-UHFFFAOYSA-N
MW493.80 g/mol
LogP7.65
Rot. Bonds9

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

1-[bromo(fluoro)methoxy]-2-chloro-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene (PubChem CID 19899569) has the molecular formula C24H23BrClFO3 and a molecular weight of 493.80 g/mol. Its IUPAC name is 1-[bromo(fluoro)methoxy]-2-chloro-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene.

Molecular Properties

Compound Name1-[bromo(fluoro)methoxy]-2-chloro-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
PubChem CID19899569
Molecular FormulaC24H23BrClFO3
Molecular Weight493.80 g/mol
Exact Mass492.05
IUPAC Name1-[bromo(fluoro)methoxy]-2-chloro-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
SMILESCC(C)(COCc1cccc(Oc2ccccc2)c1)c1ccc(OC(F)Br)c(Cl)c1
InChIInChI=1S/C24H23BrClFO3/c1-24(2,18-11-12-22(21(26)14-18)30-23(25)27)16-28-15-17-7-6-10-20(13-17)29-19-8-4-3-5-9-19/h3-14,23H,15-16H2,1-2H3
InChIKeyMEUYDPSMRZWMEJ-UHFFFAOYSA-N
XLogP7.65
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.80
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[bromo(fluoro)methoxy]-2-chloro-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene?
The IUPAC name of 1-[bromo(fluoro)methoxy]-2-chloro-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene (CID 19899569) is 1-[bromo(fluoro)methoxy]-2-chloro-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene.
What is the SMILES notation for 1-[bromo(fluoro)methoxy]-2-chloro-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene?
The canonical SMILES for 1-[bromo(fluoro)methoxy]-2-chloro-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene is CC(C)(COCc1cccc(Oc2ccccc2)c1)c1ccc(OC(F)Br)c(Cl)c1.
What is the InChIKey of 1-[bromo(fluoro)methoxy]-2-chloro-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene?
The InChIKey is MEUYDPSMRZWMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrClFO3/c1-24(2,18-11-12-22(21(26)14-18)30-23(25)27)16-28-15-17-7-6-10-20(13-17)29-19-8-4-3-5-9-19/h3-14,23H,15-16H2,1-2H3.
What are the key properties of 1-[bromo(fluoro)methoxy]-2-chloro-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene?
1-[bromo(fluoro)methoxy]-2-chloro-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene has a molecular weight of 493.80 g/mol, XLogP of 7.65, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo(fluoro)methoxy]-2-chloro-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene is sourced from PubChem (CID 19899569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).