1-(3-bromo-1-ethoxy-3-phenylpropyl)-4-methoxybenzene

C18H21BrO2 — CID 71384437

IUPAC1-(3-bromo-1-ethoxy-3-phenylpropyl)-4-methoxybenzene
SMILESCCOC(CC(Br)c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C18H21BrO2/c1-3-21-18(15-9-11-16(20-2)12-10-15)13-17(19)14-7-5-4-6-8-14/h4-12,17-18H,3,13H2,1-2H3
InChIKeyUTGGHQWCEIVFCD-UHFFFAOYSA-N
MW349.27 g/mol
LogP5.30
Rot. Bonds7

About 1-(3-bromo-1-ethoxy-3-phenylpropyl)-4-methoxybenzene

1-(3-bromo-1-ethoxy-3-phenylpropyl)-4-methoxybenzene (PubChem CID 71384437) has the molecular formula C18H21BrO2 and a molecular weight of 349.27 g/mol. Its IUPAC name is 1-(3-bromo-1-ethoxy-3-phenylpropyl)-4-methoxybenzene.

Molecular Properties

Compound Name1-(3-bromo-1-ethoxy-3-phenylpropyl)-4-methoxybenzene
PubChem CID71384437
Molecular FormulaC18H21BrO2
Molecular Weight349.27 g/mol
Exact Mass348.07
IUPAC Name1-(3-bromo-1-ethoxy-3-phenylpropyl)-4-methoxybenzene
SMILESCCOC(CC(Br)c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C18H21BrO2/c1-3-21-18(15-9-11-16(20-2)12-10-15)13-17(19)14-7-5-4-6-8-14/h4-12,17-18H,3,13H2,1-2H3
InChIKeyUTGGHQWCEIVFCD-UHFFFAOYSA-N
XLogP5.30
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.27
LogP ≤ 55.30
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

[(1R,3R)-1-bromo-3-ethoxy-3-phenylpropyl]benzene
CID 23248017
1,3,3-triethoxypropylbenzene
CID 3754405
2-ethoxy-1-(4-methoxyphenyl)-2-phenylethanol
CID 116757104
N-[2-ethoxy-2-(4-methoxyphenyl)ethyl]propan-2-amine
CID 62108347
1-[bis[4-[(4-methoxyphenyl)-phenylmethyl]phenyl]methyl]-4-methoxybenzene
CID 70877905
N-[2-ethoxy-2-(4-methoxyphenyl)ethyl]propan-1-amine
CID 62108346
[2-ethoxy-1-(4-methoxyphenyl)-2-phenylethyl]hydrazine
CID 105279293
2-ethoxy-2-phenylethanethiol
CID 151400804
[(1S,2S)-1-ethoxy-2-methoxy-2-phenylethyl]benzene
CID 143834566
(1-bromo-2,2-diethoxyethyl)benzene
CID 14140193
(2R)-2-ethoxy-2-phenylethanol
CID 10654619
1-methoxy-4-[2-[2-(4-methoxyphenyl)-1-phenylethoxy]-2-phenylethyl]benzene
CID 22357970

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-1-ethoxy-3-phenylpropyl)-4-methoxybenzene?
The IUPAC name of 1-(3-bromo-1-ethoxy-3-phenylpropyl)-4-methoxybenzene (CID 71384437) is 1-(3-bromo-1-ethoxy-3-phenylpropyl)-4-methoxybenzene.
What is the SMILES notation for 1-(3-bromo-1-ethoxy-3-phenylpropyl)-4-methoxybenzene?
The canonical SMILES for 1-(3-bromo-1-ethoxy-3-phenylpropyl)-4-methoxybenzene is CCOC(CC(Br)c1ccccc1)c1ccc(OC)cc1.
What is the InChIKey of 1-(3-bromo-1-ethoxy-3-phenylpropyl)-4-methoxybenzene?
The InChIKey is UTGGHQWCEIVFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO2/c1-3-21-18(15-9-11-16(20-2)12-10-15)13-17(19)14-7-5-4-6-8-14/h4-12,17-18H,3,13H2,1-2H3.
What are the key properties of 1-(3-bromo-1-ethoxy-3-phenylpropyl)-4-methoxybenzene?
1-(3-bromo-1-ethoxy-3-phenylpropyl)-4-methoxybenzene has a molecular weight of 349.27 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-1-ethoxy-3-phenylpropyl)-4-methoxybenzene is sourced from PubChem (CID 71384437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).