1-bromo-3-chloro-2-ethoxy-5-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene

C25H26BrClO3 — CID 19880749

IUPAC1-bromo-3-chloro-2-ethoxy-5-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
SMILESCCOc1c(Cl)cc(C(C)(C)COCc2cccc(Oc3ccccc3)c2)cc1Br
InChIInChI=1S/C25H26BrClO3/c1-4-29-24-22(26)14-19(15-23(24)27)25(2,3)17-28-16-18-9-8-12-21(13-18)30-20-10-6-5-7-11-20/h5-15H,4,16-17H2,1-3H3
InChIKeyYUTXMRWSEOIWGM-UHFFFAOYSA-N
MW489.84 g/mol
LogP7.79
Rot. Bonds9

About 1-bromo-3-chloro-2-ethoxy-5-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene

1-bromo-3-chloro-2-ethoxy-5-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene (PubChem CID 19880749) has the molecular formula C25H26BrClO3 and a molecular weight of 489.84 g/mol. Its IUPAC name is 1-bromo-3-chloro-2-ethoxy-5-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene.

Molecular Properties

Compound Name1-bromo-3-chloro-2-ethoxy-5-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
PubChem CID19880749
Molecular FormulaC25H26BrClO3
Molecular Weight489.84 g/mol
Exact Mass488.08
IUPAC Name1-bromo-3-chloro-2-ethoxy-5-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
SMILESCCOc1c(Cl)cc(C(C)(C)COCc2cccc(Oc3ccccc3)c2)cc1Br
InChIInChI=1S/C25H26BrClO3/c1-4-29-24-22(26)14-19(15-23(24)27)25(2,3)17-28-16-18-9-8-12-21(13-18)30-20-10-6-5-7-11-20/h5-15H,4,16-17H2,1-3H3
InChIKeyYUTXMRWSEOIWGM-UHFFFAOYSA-N
XLogP7.79
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.84
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-1-ethoxy-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 3067183
2-butan-2-yloxy-1,3-dichloro-5-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 139636479
2-bromo-1-methoxy-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 139636498
1-butan-2-yloxy-2-chloro-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 139636486
1-methoxy-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 3067110
1-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]-4-(2,2,2-trifluoroethoxy)benzene
CID 13194645
1-bromo-2-chloro-3-(difluoromethoxy)-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 67825820
1-bromo-2-chloro-4-[2-methyl-5-(3-phenoxyphenyl)pentan-2-yl]benzene
CID 21269797
2-[4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]phenoxy]acetic acid
CID 19972046
1-[4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]phenyl]ethanone
CID 3067165
1-[(Z)-but-2-en-2-yl]-4-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene
CID 20840945
1-bromo-5-[4-[3-(3-bromo-4-butan-2-yloxy-5-chlorophenyl)-3-methyl-1-(3-phenoxyphenyl)butoxy]-2-methyl-4-(3-phenoxyphenyl)butan-2-yl]-2-butan-2-yloxy-3-chlorobenzene
CID 139774168

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-chloro-2-ethoxy-5-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene?
The IUPAC name of 1-bromo-3-chloro-2-ethoxy-5-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene (CID 19880749) is 1-bromo-3-chloro-2-ethoxy-5-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene.
What is the SMILES notation for 1-bromo-3-chloro-2-ethoxy-5-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene?
The canonical SMILES for 1-bromo-3-chloro-2-ethoxy-5-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene is CCOc1c(Cl)cc(C(C)(C)COCc2cccc(Oc3ccccc3)c2)cc1Br.
What is the InChIKey of 1-bromo-3-chloro-2-ethoxy-5-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene?
The InChIKey is YUTXMRWSEOIWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrClO3/c1-4-29-24-22(26)14-19(15-23(24)27)25(2,3)17-28-16-18-9-8-12-21(13-18)30-20-10-6-5-7-11-20/h5-15H,4,16-17H2,1-3H3.
What are the key properties of 1-bromo-3-chloro-2-ethoxy-5-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene?
1-bromo-3-chloro-2-ethoxy-5-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene has a molecular weight of 489.84 g/mol, XLogP of 7.79, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-chloro-2-ethoxy-5-[2-methyl-1-[(3-phenoxyphenyl)methoxy]propan-2-yl]benzene is sourced from PubChem (CID 19880749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).