(4-bromophenyl)-[(1R,2R)-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methanone

C26H19BrO3 — CID 71485264

IUPAC(4-bromophenyl)-[(1R,2R)-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methanone
SMILESCOc1ccc([C@@H]2c3c(ccc4ccccc34)O[C@H]2C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C26H19BrO3/c1-29-20-13-8-17(9-14-20)23-24-21-5-3-2-4-16(21)10-15-22(24)30-26(23)25(28)18-6-11-19(27)12-7-18/h2-15,23,26H,1H3/t23-,26-/m1/s1
InChIKeyUODAVXWHEBBWNY-ZEQKJWHPSA-N
MW459.34 g/mol
LogP6.39
Rot. Bonds4

About (4-bromophenyl)-[(1R,2R)-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methanone

(4-bromophenyl)-[(1R,2R)-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methanone (PubChem CID 71485264) has the molecular formula C26H19BrO3 and a molecular weight of 459.34 g/mol. Its IUPAC name is (4-bromophenyl)-[(1R,2R)-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[(1R,2R)-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methanone
PubChem CID71485264
Molecular FormulaC26H19BrO3
Molecular Weight459.34 g/mol
Exact Mass458.05
IUPAC Name(4-bromophenyl)-[(1R,2R)-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methanone
SMILESCOc1ccc([C@@H]2c3c(ccc4ccccc34)O[C@H]2C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C26H19BrO3/c1-29-20-13-8-17(9-14-20)23-24-21-5-3-2-4-16(21)10-15-22(24)30-26(23)25(28)18-6-11-19(27)12-7-18/h2-15,23,26H,1H3/t23-,26-/m1/s1
InChIKeyUODAVXWHEBBWNY-ZEQKJWHPSA-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

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Related Compounds

[(1S,2R)-7-bromo-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-phenylmethanone
CID 71484960
[(1S,2S)-1-(4-chlorophenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-phenylmethanone
CID 162649705
methyl 7-bromo-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxylate
CID 102495238
[(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
methyl (1S)-1-(4-bromophenyl)-1H-benzo[f]chromene-3-carboxylate
CID 102034723
methyl 7-cyano-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-carboxylate
CID 102495240
(4-bromophenyl)-[(2S)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methanone
CID 162647542
2-[2-(4-bromobenzoyl)-2,3-dihydro-1-benzofuran-3-yl]-1-(4-methoxyphenyl)-3-(4-phenylphenyl)propane-1,3-dione
CID 23907794
[(2S,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-phenylmethanone
CID 765186
ethyl 3-imino-1-(4-methoxyphenyl)-1,2-dihydrobenzo[f]chromene-2-carboxylate
CID 175687562
(4-methoxyphenyl)-[3-(4-methylphenyl)oxiran-2-yl]methanone
CID 14784200

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[(1R,2R)-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methanone?
The IUPAC name of (4-bromophenyl)-[(1R,2R)-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methanone (CID 71485264) is (4-bromophenyl)-[(1R,2R)-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[(1R,2R)-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[(1R,2R)-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methanone is COc1ccc([C@@H]2c3c(ccc4ccccc34)O[C@H]2C(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (4-bromophenyl)-[(1R,2R)-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methanone?
The InChIKey is UODAVXWHEBBWNY-ZEQKJWHPSA-N. The full InChI is InChI=1S/C26H19BrO3/c1-29-20-13-8-17(9-14-20)23-24-21-5-3-2-4-16(21)10-15-22(24)30-26(23)25(28)18-6-11-19(27)12-7-18/h2-15,23,26H,1H3/t23-,26-/m1/s1.
What are the key properties of (4-bromophenyl)-[(1R,2R)-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methanone?
(4-bromophenyl)-[(1R,2R)-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methanone 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 (4-bromophenyl)-[(1R,2R)-1-(4-methoxyphenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methanone is sourced from PubChem (CID 71485264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).