3-(3-bromo-4-methoxyphenyl)-1,1-diethoxypropan-2-ol

C14H21BrO4 — CID 79496145

IUPAC3-(3-bromo-4-methoxyphenyl)-1,1-diethoxypropan-2-ol
SMILESCCOC(OCC)C(O)Cc1ccc(OC)c(Br)c1
InChIInChI=1S/C14H21BrO4/c1-4-18-14(19-5-2)12(16)9-10-6-7-13(17-3)11(15)8-10/h6-8,12,14,16H,4-5,9H2,1-3H3
InChIKeyKCQVKCNPFQORQD-UHFFFAOYSA-N
MW333.22 g/mol
LogP2.76
Rot. Bonds8

About 3-(3-bromo-4-methoxyphenyl)-1,1-diethoxypropan-2-ol

3-(3-bromo-4-methoxyphenyl)-1,1-diethoxypropan-2-ol (PubChem CID 79496145) has the molecular formula C14H21BrO4 and a molecular weight of 333.22 g/mol. Its IUPAC name is 3-(3-bromo-4-methoxyphenyl)-1,1-diethoxypropan-2-ol.

Molecular Properties

Compound Name3-(3-bromo-4-methoxyphenyl)-1,1-diethoxypropan-2-ol
PubChem CID79496145
Molecular FormulaC14H21BrO4
Molecular Weight333.22 g/mol
Exact Mass332.06
IUPAC Name3-(3-bromo-4-methoxyphenyl)-1,1-diethoxypropan-2-ol
SMILESCCOC(OCC)C(O)Cc1ccc(OC)c(Br)c1
InChIInChI=1S/C14H21BrO4/c1-4-18-14(19-5-2)12(16)9-10-6-7-13(17-3)11(15)8-10/h6-8,12,14,16H,4-5,9H2,1-3H3
InChIKeyKCQVKCNPFQORQD-UHFFFAOYSA-N
XLogP2.76
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-4-methoxyphenyl)-3-ethoxy-4-methylpentan-2-ol
CID 116712337
1-(3-bromo-4-methoxyphenyl)-3,4-dimethylpentan-2-ol
CID 115779394
1-(3-bromo-4-methoxyphenyl)-3-ethoxybutan-2-amine
CID 64542009
2-bromo-1-methoxy-4-(2-methylpropyl)benzene
CID 115044915
1,1-diethoxy-3-(4-ethylphenyl)propan-2-ol
CID 79495839
1-(3-bromo-4-methoxyphenyl)heptane-3,4-diol
CID 83926163
2-(3-bromo-4-methoxyphenyl)-1-(5-bromo-2-methylphenyl)ethanol
CID 115779364
1-(3-bromo-4-methoxyphenyl)undecan-2-ol
CID 115779355
1-(3-bromo-4-methoxyphenyl)-4-methoxy-4-methylpentan-2-ol
CID 103027436
2-(3-bromo-4-methoxyphenyl)-1-(2-methoxy-5-methylphenyl)ethanol
CID 115779535
1-(3-bromo-4-methoxyphenyl)-3-ethoxy-N,4,4-trimethylpentan-2-amine
CID 116725554
3-(3-bromo-4-methoxyphenyl)-2-methylpropanethioamide
CID 83926107

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-methoxyphenyl)-1,1-diethoxypropan-2-ol?
The IUPAC name of 3-(3-bromo-4-methoxyphenyl)-1,1-diethoxypropan-2-ol (CID 79496145) is 3-(3-bromo-4-methoxyphenyl)-1,1-diethoxypropan-2-ol.
What is the SMILES notation for 3-(3-bromo-4-methoxyphenyl)-1,1-diethoxypropan-2-ol?
The canonical SMILES for 3-(3-bromo-4-methoxyphenyl)-1,1-diethoxypropan-2-ol is CCOC(OCC)C(O)Cc1ccc(OC)c(Br)c1.
What is the InChIKey of 3-(3-bromo-4-methoxyphenyl)-1,1-diethoxypropan-2-ol?
The InChIKey is KCQVKCNPFQORQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO4/c1-4-18-14(19-5-2)12(16)9-10-6-7-13(17-3)11(15)8-10/h6-8,12,14,16H,4-5,9H2,1-3H3.
What are the key properties of 3-(3-bromo-4-methoxyphenyl)-1,1-diethoxypropan-2-ol?
3-(3-bromo-4-methoxyphenyl)-1,1-diethoxypropan-2-ol has a molecular weight of 333.22 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-methoxyphenyl)-1,1-diethoxypropan-2-ol is sourced from PubChem (CID 79496145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).