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

C19H13BrO2 — CID 162647542

IUPAC(4-bromophenyl)-[(2S)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methanone
SMILESO=C(c1ccc(Br)cc1)[C@@H]1Cc2c(ccc3ccccc23)O1
InChIInChI=1S/C19H13BrO2/c20-14-8-5-13(6-9-14)19(21)18-11-16-15-4-2-1-3-12(15)7-10-17(16)22-18/h1-10,18H,11H2/t18-/m0/s1
InChIKeyLNLHSMWRJYITHN-SFHVURJKSA-N
MW353.22 g/mol
LogP4.79
Rot. Bonds2

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

(4-bromophenyl)-[(2S)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methanone (PubChem CID 162647542) has the molecular formula C19H13BrO2 and a molecular weight of 353.22 g/mol. Its IUPAC name is (4-bromophenyl)-[(2S)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[(2S)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methanone
PubChem CID162647542
Molecular FormulaC19H13BrO2
Molecular Weight353.22 g/mol
Exact Mass352.01
IUPAC Name(4-bromophenyl)-[(2S)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methanone
SMILESO=C(c1ccc(Br)cc1)[C@@H]1Cc2c(ccc3ccccc23)O1
InChIInChI=1S/C19H13BrO2/c20-14-8-5-13(6-9-14)19(21)18-11-16-15-4-2-1-3-12(15)7-10-17(16)22-18/h1-10,18H,11H2/t18-/m0/s1
InChIKeyLNLHSMWRJYITHN-SFHVURJKSA-N
XLogP4.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.22
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[(2S)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methanone?
The IUPAC name of (4-bromophenyl)-[(2S)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methanone (CID 162647542) is (4-bromophenyl)-[(2S)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[(2S)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[(2S)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methanone is O=C(c1ccc(Br)cc1)[C@@H]1Cc2c(ccc3ccccc23)O1.
What is the InChIKey of (4-bromophenyl)-[(2S)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methanone?
The InChIKey is LNLHSMWRJYITHN-SFHVURJKSA-N. The full InChI is InChI=1S/C19H13BrO2/c20-14-8-5-13(6-9-14)19(21)18-11-16-15-4-2-1-3-12(15)7-10-17(16)22-18/h1-10,18H,11H2/t18-/m0/s1.
What are the key properties of (4-bromophenyl)-[(2S)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methanone?
(4-bromophenyl)-[(2S)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methanone has a molecular weight of 353.22 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[(2S)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]methanone is sourced from PubChem (CID 162647542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).