2-(1-bromoethyl)-1-(4-ethoxyphenyl)-3-[1-[2-(4-ethoxyphenyl)phenyl]ethyl]benzene

C32H33BrO2 — CID 161246827

IUPAC2-(1-bromoethyl)-1-(4-ethoxyphenyl)-3-[1-[2-(4-ethoxyphenyl)phenyl]ethyl]benzene
SMILESCCOc1ccc(-c2ccccc2C(C)c2cccc(-c3ccc(OCC)cc3)c2C(C)Br)cc1
InChIInChI=1S/C32H33BrO2/c1-5-34-26-18-14-24(15-19-26)30-11-8-7-10-28(30)22(3)29-12-9-13-31(32(29)23(4)33)25-16-20-27(21-17-25)35-6-2/h7-23H,5-6H2,1-4H3
InChIKeyKRRWLKMQMPHUEH-UHFFFAOYSA-N
MW529.52 g/mol
LogP9.43
Rot. Bonds9

About 2-(1-bromoethyl)-1-(4-ethoxyphenyl)-3-[1-[2-(4-ethoxyphenyl)phenyl]ethyl]benzene

2-(1-bromoethyl)-1-(4-ethoxyphenyl)-3-[1-[2-(4-ethoxyphenyl)phenyl]ethyl]benzene (PubChem CID 161246827) has the molecular formula C32H33BrO2 and a molecular weight of 529.52 g/mol. Its IUPAC name is 2-(1-bromoethyl)-1-(4-ethoxyphenyl)-3-[1-[2-(4-ethoxyphenyl)phenyl]ethyl]benzene.

Molecular Properties

Compound Name2-(1-bromoethyl)-1-(4-ethoxyphenyl)-3-[1-[2-(4-ethoxyphenyl)phenyl]ethyl]benzene
PubChem CID161246827
Molecular FormulaC32H33BrO2
Molecular Weight529.52 g/mol
Exact Mass528.17
IUPAC Name2-(1-bromoethyl)-1-(4-ethoxyphenyl)-3-[1-[2-(4-ethoxyphenyl)phenyl]ethyl]benzene
SMILESCCOc1ccc(-c2ccccc2C(C)c2cccc(-c3ccc(OCC)cc3)c2C(C)Br)cc1
InChIInChI=1S/C32H33BrO2/c1-5-34-26-18-14-24(15-19-26)30-11-8-7-10-28(30)22(3)29-12-9-13-31(32(29)23(4)33)25-16-20-27(21-17-25)35-6-2/h7-23H,5-6H2,1-4H3
InChIKeyKRRWLKMQMPHUEH-UHFFFAOYSA-N
XLogP9.43
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.52
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2-bis(1-bromoethyl)-3-phenylbenzene
CID 175283947
1,2,4,5-tetrakis[2-(4-ethoxyphenyl)phenyl]benzene
CID 59789051
1-ethoxy-4-[2-[4-(1-methoxyethyl)phenyl]phenyl]benzene
CID 139694148
N-(2-ethoxyethyl)-1-[2-(4-ethoxyphenyl)phenyl]ethanamine
CID 22052251
2-(4-ethoxyphenyl)-N,N-diethylaniline
CID 70567665
1-[4-[2-(4-ethoxyphenyl)phenyl]phenyl]ethyl propanoate
CID 139693551
1-ethoxy-4-[2-[4-(1-pentadecoxyethyl)phenyl]phenyl]benzene
CID 139693962
1-pentan-2-yl-2-[4-(trifluoromethoxy)phenyl]benzene
CID 91254497
4-(4-ethoxyphenyl)-1H-indole
CID 141124806
1-(2-bromopropyl)-4-ethoxybenzene
CID 82254885
2,4-diethoxy-1-phenylbenzene
CID 132889855
4-ethoxy-1-iodo-2-phenylbenzene
CID 156900261

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromoethyl)-1-(4-ethoxyphenyl)-3-[1-[2-(4-ethoxyphenyl)phenyl]ethyl]benzene?
The IUPAC name of 2-(1-bromoethyl)-1-(4-ethoxyphenyl)-3-[1-[2-(4-ethoxyphenyl)phenyl]ethyl]benzene (CID 161246827) is 2-(1-bromoethyl)-1-(4-ethoxyphenyl)-3-[1-[2-(4-ethoxyphenyl)phenyl]ethyl]benzene.
What is the SMILES notation for 2-(1-bromoethyl)-1-(4-ethoxyphenyl)-3-[1-[2-(4-ethoxyphenyl)phenyl]ethyl]benzene?
The canonical SMILES for 2-(1-bromoethyl)-1-(4-ethoxyphenyl)-3-[1-[2-(4-ethoxyphenyl)phenyl]ethyl]benzene is CCOc1ccc(-c2ccccc2C(C)c2cccc(-c3ccc(OCC)cc3)c2C(C)Br)cc1.
What is the InChIKey of 2-(1-bromoethyl)-1-(4-ethoxyphenyl)-3-[1-[2-(4-ethoxyphenyl)phenyl]ethyl]benzene?
The InChIKey is KRRWLKMQMPHUEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33BrO2/c1-5-34-26-18-14-24(15-19-26)30-11-8-7-10-28(30)22(3)29-12-9-13-31(32(29)23(4)33)25-16-20-27(21-17-25)35-6-2/h7-23H,5-6H2,1-4H3.
What are the key properties of 2-(1-bromoethyl)-1-(4-ethoxyphenyl)-3-[1-[2-(4-ethoxyphenyl)phenyl]ethyl]benzene?
2-(1-bromoethyl)-1-(4-ethoxyphenyl)-3-[1-[2-(4-ethoxyphenyl)phenyl]ethyl]benzene has a molecular weight of 529.52 g/mol, XLogP of 9.43, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromoethyl)-1-(4-ethoxyphenyl)-3-[1-[2-(4-ethoxyphenyl)phenyl]ethyl]benzene is sourced from PubChem (CID 161246827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).