1,3-bis[(3-bromo-5-chloro-2-methoxyphenyl)methyl]-5-fluoro-2-methoxybenzene

C23H19Br2Cl2FO3 — CID 13064236

IUPAC1,3-bis[(3-bromo-5-chloro-2-methoxyphenyl)methyl]-5-fluoro-2-methoxybenzene
SMILESCOc1c(Br)cc(Cl)cc1Cc1cc(F)cc(Cc2cc(Cl)cc(Br)c2OC)c1OC
InChIInChI=1S/C23H19Br2Cl2FO3/c1-29-21-14(4-12-6-16(26)10-19(24)22(12)30-2)8-18(28)9-15(21)5-13-7-17(27)11-20(25)23(13)31-3/h6-11H,4-5H2,1-3H3
InChIKeyREBJDNAZQJTFKB-UHFFFAOYSA-N
MW593.11 g/mol
LogP7.86
Rot. Bonds7

About 1,3-bis[(3-bromo-5-chloro-2-methoxyphenyl)methyl]-5-fluoro-2-methoxybenzene

1,3-bis[(3-bromo-5-chloro-2-methoxyphenyl)methyl]-5-fluoro-2-methoxybenzene (PubChem CID 13064236) has the molecular formula C23H19Br2Cl2FO3 and a molecular weight of 593.11 g/mol. Its IUPAC name is 1,3-bis[(3-bromo-5-chloro-2-methoxyphenyl)methyl]-5-fluoro-2-methoxybenzene.

Molecular Properties

Compound Name1,3-bis[(3-bromo-5-chloro-2-methoxyphenyl)methyl]-5-fluoro-2-methoxybenzene
PubChem CID13064236
Molecular FormulaC23H19Br2Cl2FO3
Molecular Weight593.11 g/mol
Exact Mass589.91
IUPAC Name1,3-bis[(3-bromo-5-chloro-2-methoxyphenyl)methyl]-5-fluoro-2-methoxybenzene
SMILESCOc1c(Br)cc(Cl)cc1Cc1cc(F)cc(Cc2cc(Cl)cc(Br)c2OC)c1OC
InChIInChI=1S/C23H19Br2Cl2FO3/c1-29-21-14(4-12-6-16(26)10-19(24)22(12)30-2)8-18(28)9-15(21)5-13-7-17(27)11-20(25)23(13)31-3/h6-11H,4-5H2,1-3H3
InChIKeyREBJDNAZQJTFKB-UHFFFAOYSA-N
XLogP7.86
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.11
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-bromo-5-chloro-3-fluoro-2-methoxybenzene
CID 3863039
2-bromo-6-[[3-[(3-bromo-5-fluoro-2-hydroxyphenyl)methyl]-5-chloro-2-hydroxyphenyl]methyl]-4-fluorophenol
CID 13064199
1-(3-bromo-5-fluoro-2-methoxyphenyl)propan-2-amine
CID 83902061
1-(3-bromo-5-chloro-2-methoxyphenyl)-1-(4-fluorophenyl)-N-methylmethanamine
CID 43480336
1-bromo-5-chloro-3-[chloro-(2,4,6-trifluorophenyl)methyl]-2-methoxybenzene
CID 65100734
3-(3-bromo-5-fluoro-2-methoxyphenyl)propanenitrile
CID 84805686
1-(bromomethyl)-5-chloro-3-fluoro-2-methoxybenzene
CID 131593007
3-(3-bromo-5-fluoro-2-methoxyphenyl)propanoic acid
CID 84714596
3-bromo-5-chloro-N-[(2,4-difluorophenyl)methyl]-2-methoxyaniline
CID 43689253
2-bromo-6-chloro-N-[(3,5-dibromo-2-methoxyphenyl)methyl]-4-fluoroaniline
CID 107610436
tert-butyl 2-(3-bromo-5-fluoro-2-methoxyphenyl)acetate
CID 155390184
3-bromo-5-chloro-2-methoxy-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 43782325

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(3-bromo-5-chloro-2-methoxyphenyl)methyl]-5-fluoro-2-methoxybenzene?
The IUPAC name of 1,3-bis[(3-bromo-5-chloro-2-methoxyphenyl)methyl]-5-fluoro-2-methoxybenzene (CID 13064236) is 1,3-bis[(3-bromo-5-chloro-2-methoxyphenyl)methyl]-5-fluoro-2-methoxybenzene.
What is the SMILES notation for 1,3-bis[(3-bromo-5-chloro-2-methoxyphenyl)methyl]-5-fluoro-2-methoxybenzene?
The canonical SMILES for 1,3-bis[(3-bromo-5-chloro-2-methoxyphenyl)methyl]-5-fluoro-2-methoxybenzene is COc1c(Br)cc(Cl)cc1Cc1cc(F)cc(Cc2cc(Cl)cc(Br)c2OC)c1OC.
What is the InChIKey of 1,3-bis[(3-bromo-5-chloro-2-methoxyphenyl)methyl]-5-fluoro-2-methoxybenzene?
The InChIKey is REBJDNAZQJTFKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Br2Cl2FO3/c1-29-21-14(4-12-6-16(26)10-19(24)22(12)30-2)8-18(28)9-15(21)5-13-7-17(27)11-20(25)23(13)31-3/h6-11H,4-5H2,1-3H3.
What are the key properties of 1,3-bis[(3-bromo-5-chloro-2-methoxyphenyl)methyl]-5-fluoro-2-methoxybenzene?
1,3-bis[(3-bromo-5-chloro-2-methoxyphenyl)methyl]-5-fluoro-2-methoxybenzene has a molecular weight of 593.11 g/mol, XLogP of 7.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(3-bromo-5-chloro-2-methoxyphenyl)methyl]-5-fluoro-2-methoxybenzene is sourced from PubChem (CID 13064236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).