[(1S,2R)-7-bromo-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-phenylmethanone

C26H19BrO3 — CID 71484960

IUPAC[(1S,2R)-7-bromo-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-phenylmethanone
SMILESCOc1ccc([C@H]2c3c(ccc4cc(Br)ccc34)O[C@H]2C(=O)c2ccccc2)cc1
InChIInChI=1S/C26H19BrO3/c1-29-20-11-7-16(8-12-20)23-24-21-13-10-19(27)15-18(21)9-14-22(24)30-26(23)25(28)17-5-3-2-4-6-17/h2-15,23,26H,1H3/t23-,26+/m0/s1
InChIKeyAIAFSGUJSHSBPQ-JYFHCDHNSA-N
MW459.34 g/mol
LogP6.39
Rot. Bonds4

About [(1S,2R)-7-bromo-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-phenylmethanone

[(1S,2R)-7-bromo-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-phenylmethanone (PubChem CID 71484960) has the molecular formula C26H19BrO3 and a molecular weight of 459.34 g/mol. Its IUPAC name is [(1S,2R)-7-bromo-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(1S,2R)-7-bromo-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-phenylmethanone
PubChem CID71484960
Molecular FormulaC26H19BrO3
Molecular Weight459.34 g/mol
Exact Mass458.05
IUPAC Name[(1S,2R)-7-bromo-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-phenylmethanone
SMILESCOc1ccc([C@H]2c3c(ccc4cc(Br)ccc34)O[C@H]2C(=O)c2ccccc2)cc1
InChIInChI=1S/C26H19BrO3/c1-29-20-11-7-16(8-12-20)23-24-21-13-10-19(27)15-18(21)9-14-22(24)30-26(23)25(28)17-5-3-2-4-6-17/h2-15,23,26H,1H3/t23-,26+/m0/s1
InChIKeyAIAFSGUJSHSBPQ-JYFHCDHNSA-N
XLogP6.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.34
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S,2R)-7-bromo-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-phenylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-bromophenyl)-[(1R,2R)-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methanone
CID 71485264
methyl 7-bromo-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxylate
CID 102495238
[(1S,2S)-1-(4-chlorophenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-phenylmethanone
CID 162649705
methyl 7-cyano-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxylate
CID 102495240
[(2S,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-phenylmethanone
CID 765186
4-benzoyl-5-(4-methoxyphenyl)-1,3-dioxolan-2-one
CID 152983989
[(1R,2R)-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-(1-methyl-2,3-dihydroindol-3-yl)methanone
CID 71485267
(2S,3S)-3-(4-methoxyphenyl)-2-(naphthalene-2-carbonyl)-2,3-dihydrofuro[3,2-c]chromen-4-one
CID 139232605
[(2R,3S)-3-(4-bromophenyl)oxiran-2-yl]-phenylmethanone
CID 11483498
[(4R,5R)-5-(4-methoxyphenyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethanone
CID 12504152
[(2S,3R)-3-(3-methoxyphenyl)oxiran-2-yl]-phenylmethanone
CID 102325705
2-[2-(4-bromobenzoyl)-2,3-dihydro-1-benzofuran-3-yl]-1-(4-methoxyphenyl)-3-(4-phenylphenyl)propane-1,3-dione
CID 23907794

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-7-bromo-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-phenylmethanone?
The IUPAC name of [(1S,2R)-7-bromo-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-phenylmethanone (CID 71484960) is [(1S,2R)-7-bromo-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-phenylmethanone.
What is the SMILES notation for [(1S,2R)-7-bromo-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-phenylmethanone?
The canonical SMILES for [(1S,2R)-7-bromo-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-phenylmethanone is COc1ccc([C@H]2c3c(ccc4cc(Br)ccc34)O[C@H]2C(=O)c2ccccc2)cc1.
What is the InChIKey of [(1S,2R)-7-bromo-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-phenylmethanone?
The InChIKey is AIAFSGUJSHSBPQ-JYFHCDHNSA-N. The full InChI is InChI=1S/C26H19BrO3/c1-29-20-11-7-16(8-12-20)23-24-21-13-10-19(27)15-18(21)9-14-22(24)30-26(23)25(28)17-5-3-2-4-6-17/h2-15,23,26H,1H3/t23-,26+/m0/s1.
What are the key properties of [(1S,2R)-7-bromo-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-phenylmethanone?
[(1S,2R)-7-bromo-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-phenylmethanone has a molecular weight of 459.34 g/mol, XLogP of 6.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-7-bromo-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-phenylmethanone is sourced from PubChem (CID 71484960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).