1-(3-bromo-4-methoxyphenyl)heptane-3,4-diol

C14H21BrO3 — CID 83926163

IUPAC1-(3-bromo-4-methoxyphenyl)heptane-3,4-diol
SMILESCCCC(O)C(O)CCc1ccc(OC)c(Br)c1
InChIInChI=1S/C14H21BrO3/c1-3-4-12(16)13(17)7-5-10-6-8-14(18-2)11(15)9-10/h6,8-9,12-13,16-17H,3-5,7H2,1-2H3
InChIKeyPSXKALNFDHFUFW-UHFFFAOYSA-N
MW317.22 g/mol
LogP2.91
Rot. Bonds7

About 1-(3-bromo-4-methoxyphenyl)heptane-3,4-diol

1-(3-bromo-4-methoxyphenyl)heptane-3,4-diol (PubChem CID 83926163) has the molecular formula C14H21BrO3 and a molecular weight of 317.22 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)heptane-3,4-diol.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)heptane-3,4-diol
PubChem CID83926163
Molecular FormulaC14H21BrO3
Molecular Weight317.22 g/mol
Exact Mass316.07
IUPAC Name1-(3-bromo-4-methoxyphenyl)heptane-3,4-diol
SMILESCCCC(O)C(O)CCc1ccc(OC)c(Br)c1
InChIInChI=1S/C14H21BrO3/c1-3-4-12(16)13(17)7-5-10-6-8-14(18-2)11(15)9-10/h6,8-9,12-13,16-17H,3-5,7H2,1-2H3
InChIKeyPSXKALNFDHFUFW-UHFFFAOYSA-N
XLogP2.91
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.22
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 83928894
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1-(3-bromo-4-methoxyphenyl)-N-ethyl-4-methylpentan-3-amine
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1-(3-bromo-4-methoxyphenyl)undecan-2-ol
CID 115779355
3-(3-bromo-4-methoxyphenyl)-1,1-diethoxypropan-2-ol
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CID 113390105
4-(3-bromo-4-methoxyphenyl)butan-1-ol
CID 64516496
1-(3-bromo-4-methoxyphenyl)-3,4-dimethylpentan-2-ol
CID 115779394
2-[2-(3-bromo-4-methoxyphenyl)ethyl]guanidine
CID 59851874
2-bromo-4-(3-chloro-3-phenylpropyl)-1-methoxybenzene
CID 63460541
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CID 62725314

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)heptane-3,4-diol?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)heptane-3,4-diol (CID 83926163) is 1-(3-bromo-4-methoxyphenyl)heptane-3,4-diol.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)heptane-3,4-diol?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)heptane-3,4-diol is CCCC(O)C(O)CCc1ccc(OC)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)heptane-3,4-diol?
The InChIKey is PSXKALNFDHFUFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO3/c1-3-4-12(16)13(17)7-5-10-6-8-14(18-2)11(15)9-10/h6,8-9,12-13,16-17H,3-5,7H2,1-2H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)heptane-3,4-diol?
1-(3-bromo-4-methoxyphenyl)heptane-3,4-diol has a molecular weight of 317.22 g/mol, XLogP of 2.91, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)heptane-3,4-diol is sourced from PubChem (CID 83926163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).