3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-(3-bromo-4-phenylmethoxyphenyl)methanol

C22H19BrO2 — CID 134498894

IUPAC3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-(3-bromo-4-phenylmethoxyphenyl)methanol
SMILESOC(c1ccc(OCc2ccccc2)c(Br)c1)c1ccc2c(c1)CC2
InChIInChI=1S/C22H19BrO2/c23-20-13-19(22(24)18-9-7-16-6-8-17(16)12-18)10-11-21(20)25-14-15-4-2-1-3-5-15/h1-5,7,9-13,22,24H,6,8,14H2
InChIKeyGQJNTPFCFCZLEU-UHFFFAOYSA-N
MW395.30 g/mol
LogP5.21
Rot. Bonds5

About 3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-(3-bromo-4-phenylmethoxyphenyl)methanol

3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-(3-bromo-4-phenylmethoxyphenyl)methanol (PubChem CID 134498894) has the molecular formula C22H19BrO2 and a molecular weight of 395.30 g/mol. Its IUPAC name is 3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-(3-bromo-4-phenylmethoxyphenyl)methanol.

Molecular Properties

Compound Name3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-(3-bromo-4-phenylmethoxyphenyl)methanol
PubChem CID134498894
Molecular FormulaC22H19BrO2
Molecular Weight395.30 g/mol
Exact Mass394.06
IUPAC Name3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-(3-bromo-4-phenylmethoxyphenyl)methanol
SMILESOC(c1ccc(OCc2ccccc2)c(Br)c1)c1ccc2c(c1)CC2
InChIInChI=1S/C22H19BrO2/c23-20-13-19(22(24)18-9-7-16-6-8-17(16)12-18)10-11-21(20)25-14-15-4-2-1-3-5-15/h1-5,7,9-13,22,24H,6,8,14H2
InChIKeyGQJNTPFCFCZLEU-UHFFFAOYSA-N
XLogP5.21
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.30
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-(3-bromo-4-phenylmethoxyphenyl)methanol with MolForge

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Related Compounds

(3R)-3-amino-3-(3-bromo-4-phenylmethoxyphenyl)propanoic acid
CID 7022682
1-(3-bromo-4-phenylmethoxyphenyl)-2-piperazin-1-ylethanol
CID 4303694
3-[(5-bromo-2-fluoro-4-phenylmethoxyphenyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-triene
CID 134498468
2-bromo-4-tert-butyl-1-phenylmethoxybenzene
CID 15152030
(S)-(3-methoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methanol
CID 129384165
7-bromo-3-methyl-8-phenylmethoxy-1,2,4,5-tetrahydro-3-benzazepine
CID 91591578
[(1S)-1-(3-bromo-4-phenylmethoxyphenyl)-3-ethoxy-3-oxopropyl]azanium
CID 7018598
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]hydroxylamine
CID 117493046
(3-bromo-4-ethoxyphenyl)-(4-ethylphenyl)methanol
CID 67459476
methyl 3-bromo-4-phenylmethoxybenzoate
CID 23111814
2-bromo-4-nitroso-1-phenylmethoxybenzene
CID 130451234
(3-bromo-4-phenylmethoxyphenyl)-pyrrolidin-1-ylmethanethione
CID 1021094

Frequently Asked Questions

What is the IUPAC name of 3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-(3-bromo-4-phenylmethoxyphenyl)methanol?
The IUPAC name of 3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-(3-bromo-4-phenylmethoxyphenyl)methanol (CID 134498894) is 3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-(3-bromo-4-phenylmethoxyphenyl)methanol.
What is the SMILES notation for 3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-(3-bromo-4-phenylmethoxyphenyl)methanol?
The canonical SMILES for 3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-(3-bromo-4-phenylmethoxyphenyl)methanol is OC(c1ccc(OCc2ccccc2)c(Br)c1)c1ccc2c(c1)CC2.
What is the InChIKey of 3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-(3-bromo-4-phenylmethoxyphenyl)methanol?
The InChIKey is GQJNTPFCFCZLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrO2/c23-20-13-19(22(24)18-9-7-16-6-8-17(16)12-18)10-11-21(20)25-14-15-4-2-1-3-5-15/h1-5,7,9-13,22,24H,6,8,14H2.
What are the key properties of 3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-(3-bromo-4-phenylmethoxyphenyl)methanol?
3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-(3-bromo-4-phenylmethoxyphenyl)methanol has a molecular weight of 395.30 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bicyclo[4.2.0]octa-1(6),2,4-trienyl-(3-bromo-4-phenylmethoxyphenyl)methanol is sourced from PubChem (CID 134498894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).