(3-bromo-4-cyclohex-2-en-1-yloxy-5-methoxyphenyl)methanol

C14H17BrO3 — CID 114620145

IUPAC(3-bromo-4-cyclohex-2-en-1-yloxy-5-methoxyphenyl)methanol
SMILESCOc1cc(CO)cc(Br)c1OC1C=CCCC1
InChIInChI=1S/C14H17BrO3/c1-17-13-8-10(9-16)7-12(15)14(13)18-11-5-3-2-4-6-11/h3,5,7-8,11,16H,2,4,6,9H2,1H3
InChIKeyLXBZZZJPSAPJPB-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.44
Rot. Bonds4

About (3-bromo-4-cyclohex-2-en-1-yloxy-5-methoxyphenyl)methanol

(3-bromo-4-cyclohex-2-en-1-yloxy-5-methoxyphenyl)methanol (PubChem CID 114620145) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is (3-bromo-4-cyclohex-2-en-1-yloxy-5-methoxyphenyl)methanol.

Molecular Properties

Compound Name(3-bromo-4-cyclohex-2-en-1-yloxy-5-methoxyphenyl)methanol
PubChem CID114620145
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Name(3-bromo-4-cyclohex-2-en-1-yloxy-5-methoxyphenyl)methanol
SMILESCOc1cc(CO)cc(Br)c1OC1C=CCCC1
InChIInChI=1S/C14H17BrO3/c1-17-13-8-10(9-16)7-12(15)14(13)18-11-5-3-2-4-6-11/h3,5,7-8,11,16H,2,4,6,9H2,1H3
InChIKeyLXBZZZJPSAPJPB-UHFFFAOYSA-N
XLogP3.44
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-bromo-5-methoxy-4-(oxan-4-yloxy)phenyl]methanol
CID 63936239
N-[(3-chloro-4-cyclohex-2-en-1-yloxy-5-methoxyphenyl)methyl]ethanamine
CID 114619629
N-[(3,5-dibromo-4-cyclohex-2-en-1-yloxyphenyl)methyl]-2-methylpropan-2-amine
CID 107743748
N-[(3,5-dibromo-4-cyclohex-2-en-1-yloxyphenyl)methyl]propan-1-amine
CID 107742500
2-[(3-bromo-4-cyclopentyloxy-5-methoxyphenyl)methylamino]ethanol
CID 2992556
[4-(cyclobutylmethoxy)-3,5-dimethoxyphenyl]methanol
CID 65458991
1-(3-bromo-4-cyclopropyloxy-5-methoxyphenyl)-2-methylpropan-2-amine
CID 117499689
[3-bromo-5-methoxy-4-[2-(oxolan-2-yl)ethoxy]phenyl]methanol
CID 65162786
2-bromo-3-cyclohex-2-en-1-yloxy-1-ethenyl-4-methoxybenzene
CID 10267307
2-(5-bromo-2-cyclohex-2-en-1-yloxy-3-methylphenyl)ethanamine
CID 114620717
[3-bromo-4-(cyclobutylmethoxy)-5-ethoxyphenyl]methanol
CID 65459217
3-[2-bromo-4-(hydroxymethyl)-6-methoxyphenoxy]-N-cyclopropylpropanamide
CID 62627586

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-cyclohex-2-en-1-yloxy-5-methoxyphenyl)methanol?
The IUPAC name of (3-bromo-4-cyclohex-2-en-1-yloxy-5-methoxyphenyl)methanol (CID 114620145) is (3-bromo-4-cyclohex-2-en-1-yloxy-5-methoxyphenyl)methanol.
What is the SMILES notation for (3-bromo-4-cyclohex-2-en-1-yloxy-5-methoxyphenyl)methanol?
The canonical SMILES for (3-bromo-4-cyclohex-2-en-1-yloxy-5-methoxyphenyl)methanol is COc1cc(CO)cc(Br)c1OC1C=CCCC1.
What is the InChIKey of (3-bromo-4-cyclohex-2-en-1-yloxy-5-methoxyphenyl)methanol?
The InChIKey is LXBZZZJPSAPJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3/c1-17-13-8-10(9-16)7-12(15)14(13)18-11-5-3-2-4-6-11/h3,5,7-8,11,16H,2,4,6,9H2,1H3.
What are the key properties of (3-bromo-4-cyclohex-2-en-1-yloxy-5-methoxyphenyl)methanol?
(3-bromo-4-cyclohex-2-en-1-yloxy-5-methoxyphenyl)methanol has a molecular weight of 313.19 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-cyclohex-2-en-1-yloxy-5-methoxyphenyl)methanol is sourced from PubChem (CID 114620145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).