7-bromo-9-ethenyl-4-fluoro-2-methoxyxanthen-9-ol

C16H12BrFO3 — CID 67382954

IUPAC7-bromo-9-ethenyl-4-fluoro-2-methoxyxanthen-9-ol
SMILESC=CC1(O)c2cc(Br)ccc2Oc2c(F)cc(OC)cc21
InChIInChI=1S/C16H12BrFO3/c1-3-16(19)11-6-9(17)4-5-14(11)21-15-12(16)7-10(20-2)8-13(15)18/h3-8,19H,1H2,2H3
InChIKeyPJGDPYALJKYGIH-UHFFFAOYSA-N
MW351.17 g/mol
LogP4.12
Rot. Bonds2

About 7-bromo-9-ethenyl-4-fluoro-2-methoxyxanthen-9-ol

7-bromo-9-ethenyl-4-fluoro-2-methoxyxanthen-9-ol (PubChem CID 67382954) has the molecular formula C16H12BrFO3 and a molecular weight of 351.17 g/mol. Its IUPAC name is 7-bromo-9-ethenyl-4-fluoro-2-methoxyxanthen-9-ol.

Molecular Properties

Compound Name7-bromo-9-ethenyl-4-fluoro-2-methoxyxanthen-9-ol
PubChem CID67382954
Molecular FormulaC16H12BrFO3
Molecular Weight351.17 g/mol
Exact Mass350.00
IUPAC Name7-bromo-9-ethenyl-4-fluoro-2-methoxyxanthen-9-ol
SMILESC=CC1(O)c2cc(Br)ccc2Oc2c(F)cc(OC)cc21
InChIInChI=1S/C16H12BrFO3/c1-3-16(19)11-6-9(17)4-5-14(11)21-15-12(16)7-10(20-2)8-13(15)18/h3-8,19H,1H2,2H3
InChIKeyPJGDPYALJKYGIH-UHFFFAOYSA-N
XLogP4.12
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.17
LogP ≤ 54.12
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

8-Bromo-2-methyl-2-(4-methylpentyl)-3,4-dihydrochromen-6-ol
CID 73051100
5-Bromo-2-methoxytriphenylmethanol
CID 3499772
8-bromo-2-methyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-ol
CID 9981747
{5-Bromo-2-[(4-fluorobenzyl)oxy]phenyl}methanol
CID 896509
2-Bromo-1-fluoro-9-(2-methylbut-3-en-2-yl)xanthen-9-ol
CID 135031627
1-Fluoro-2-methoxy-9-(2-methylbut-3-en-2-yl)xanthen-9-ol
CID 135031628
1-Fluoro-7-methoxy-9-(2-methylbut-3-en-2-yl)xanthen-9-ol
CID 135031633
{5-Bromo-2-[(3-fluorobenzyl)oxy]phenyl}methanol
CID 888002
{5-Bromo-2-[(2-fluorobenzyl)oxy]phenyl}methanol
CID 897272
(2S,3R,4S)-6-bromo-2-(3-methoxyphenyl)-3,4-dihydro-2H-chromene-3,4-diol
CID 9548060
(5-Bromo-2-fluorophenyl)(3-methoxy-2-methylphenyl)methanol
CID 57778985
2-[2-[2-(4-Bromophenoxy)-5-fluorophenyl]ethyl]-4-methoxyphenol
CID 58185161

Frequently Asked Questions

What is the IUPAC name of 7-bromo-9-ethenyl-4-fluoro-2-methoxyxanthen-9-ol?
The IUPAC name of 7-bromo-9-ethenyl-4-fluoro-2-methoxyxanthen-9-ol (CID 67382954) is 7-bromo-9-ethenyl-4-fluoro-2-methoxyxanthen-9-ol.
What is the SMILES notation for 7-bromo-9-ethenyl-4-fluoro-2-methoxyxanthen-9-ol?
The canonical SMILES for 7-bromo-9-ethenyl-4-fluoro-2-methoxyxanthen-9-ol is C=CC1(O)c2cc(Br)ccc2Oc2c(F)cc(OC)cc21.
What is the InChIKey of 7-bromo-9-ethenyl-4-fluoro-2-methoxyxanthen-9-ol?
The InChIKey is PJGDPYALJKYGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFO3/c1-3-16(19)11-6-9(17)4-5-14(11)21-15-12(16)7-10(20-2)8-13(15)18/h3-8,19H,1H2,2H3.
What are the key properties of 7-bromo-9-ethenyl-4-fluoro-2-methoxyxanthen-9-ol?
7-bromo-9-ethenyl-4-fluoro-2-methoxyxanthen-9-ol has a molecular weight of 351.17 g/mol, XLogP of 4.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-9-ethenyl-4-fluoro-2-methoxyxanthen-9-ol is sourced from PubChem (CID 67382954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).