4-bromo-1-chloro-2-[(4-ethoxyphenyl)-phenylmethoxymethyl]benzene

C22H20BrClO2 — CID 67153917

IUPAC4-bromo-1-chloro-2-[(4-ethoxyphenyl)-phenylmethoxymethyl]benzene
SMILESCCOc1ccc(C(OCc2ccccc2)c2cc(Br)ccc2Cl)cc1
InChIInChI=1S/C22H20BrClO2/c1-2-25-19-11-8-17(9-12-19)22(20-14-18(23)10-13-21(20)24)26-15-16-6-4-3-5-7-16/h3-14,22H,2,15H2,1H3
InChIKeyBCXSFFOHQBIFOM-UHFFFAOYSA-N
MW431.76 g/mol
LogP6.81
Rot. Bonds7

About 4-bromo-1-chloro-2-[(4-ethoxyphenyl)-phenylmethoxymethyl]benzene

4-bromo-1-chloro-2-[(4-ethoxyphenyl)-phenylmethoxymethyl]benzene (PubChem CID 67153917) has the molecular formula C22H20BrClO2 and a molecular weight of 431.76 g/mol. Its IUPAC name is 4-bromo-1-chloro-2-[(4-ethoxyphenyl)-phenylmethoxymethyl]benzene.

Molecular Properties

Compound Name4-bromo-1-chloro-2-[(4-ethoxyphenyl)-phenylmethoxymethyl]benzene
PubChem CID67153917
Molecular FormulaC22H20BrClO2
Molecular Weight431.76 g/mol
Exact Mass430.03
IUPAC Name4-bromo-1-chloro-2-[(4-ethoxyphenyl)-phenylmethoxymethyl]benzene
SMILESCCOc1ccc(C(OCc2ccccc2)c2cc(Br)ccc2Cl)cc1
InChIInChI=1S/C22H20BrClO2/c1-2-25-19-11-8-17(9-12-19)22(20-14-18(23)10-13-21(20)24)26-15-16-6-4-3-5-7-16/h3-14,22H,2,15H2,1H3
InChIKeyBCXSFFOHQBIFOM-UHFFFAOYSA-N
XLogP6.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.76
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-chloro-2-[(4-ethoxyphenyl)-phenylmethoxymethyl]benzene?
The IUPAC name of 4-bromo-1-chloro-2-[(4-ethoxyphenyl)-phenylmethoxymethyl]benzene (CID 67153917) is 4-bromo-1-chloro-2-[(4-ethoxyphenyl)-phenylmethoxymethyl]benzene.
What is the SMILES notation for 4-bromo-1-chloro-2-[(4-ethoxyphenyl)-phenylmethoxymethyl]benzene?
The canonical SMILES for 4-bromo-1-chloro-2-[(4-ethoxyphenyl)-phenylmethoxymethyl]benzene is CCOc1ccc(C(OCc2ccccc2)c2cc(Br)ccc2Cl)cc1.
What is the InChIKey of 4-bromo-1-chloro-2-[(4-ethoxyphenyl)-phenylmethoxymethyl]benzene?
The InChIKey is BCXSFFOHQBIFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrClO2/c1-2-25-19-11-8-17(9-12-19)22(20-14-18(23)10-13-21(20)24)26-15-16-6-4-3-5-7-16/h3-14,22H,2,15H2,1H3.
What are the key properties of 4-bromo-1-chloro-2-[(4-ethoxyphenyl)-phenylmethoxymethyl]benzene?
4-bromo-1-chloro-2-[(4-ethoxyphenyl)-phenylmethoxymethyl]benzene has a molecular weight of 431.76 g/mol, XLogP of 6.81, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-chloro-2-[(4-ethoxyphenyl)-phenylmethoxymethyl]benzene is sourced from PubChem (CID 67153917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).