[(1S,2S)-1-(4-chlorophenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-phenylmethanone

C25H17ClO2 — CID 162649705

IUPAC[(1S,2S)-1-(4-chlorophenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@H]1Oc2ccc3ccccc3c2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H17ClO2/c26-19-13-10-17(11-14-19)22-23-20-9-5-4-6-16(20)12-15-21(23)28-25(22)24(27)18-7-2-1-3-8-18/h1-15,22,25H/t22-,25-/m0/s1
InChIKeyOPZLKWNJUSGWBL-DHLKQENFSA-N
MW384.86 g/mol
LogP6.27
Rot. Bonds3

About [(1S,2S)-1-(4-chlorophenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-phenylmethanone

[(1S,2S)-1-(4-chlorophenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-phenylmethanone (PubChem CID 162649705) has the molecular formula C25H17ClO2 and a molecular weight of 384.86 g/mol. Its IUPAC name is [(1S,2S)-1-(4-chlorophenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-phenylmethanone.

Molecular Properties

Compound Name[(1S,2S)-1-(4-chlorophenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-phenylmethanone
PubChem CID162649705
Molecular FormulaC25H17ClO2
Molecular Weight384.86 g/mol
Exact Mass384.09
IUPAC Name[(1S,2S)-1-(4-chlorophenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@H]1Oc2ccc3ccccc3c2[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H17ClO2/c26-19-13-10-17(11-14-19)22-23-20-9-5-4-6-16(20)12-15-21(23)28-25(22)24(27)18-7-2-1-3-8-18/h1-15,22,25H/t22-,25-/m0/s1
InChIKeyOPZLKWNJUSGWBL-DHLKQENFSA-N
XLogP6.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.86
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-1-(4-chlorophenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-phenylmethanone?
The IUPAC name of [(1S,2S)-1-(4-chlorophenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-phenylmethanone (CID 162649705) is [(1S,2S)-1-(4-chlorophenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-phenylmethanone.
What is the SMILES notation for [(1S,2S)-1-(4-chlorophenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-phenylmethanone?
The canonical SMILES for [(1S,2S)-1-(4-chlorophenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-phenylmethanone is O=C(c1ccccc1)[C@H]1Oc2ccc3ccccc3c2[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of [(1S,2S)-1-(4-chlorophenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-phenylmethanone?
The InChIKey is OPZLKWNJUSGWBL-DHLKQENFSA-N. The full InChI is InChI=1S/C25H17ClO2/c26-19-13-10-17(11-14-19)22-23-20-9-5-4-6-16(20)12-15-21(23)28-25(22)24(27)18-7-2-1-3-8-18/h1-15,22,25H/t22-,25-/m0/s1.
What are the key properties of [(1S,2S)-1-(4-chlorophenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-phenylmethanone?
[(1S,2S)-1-(4-chlorophenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-phenylmethanone has a molecular weight of 384.86 g/mol, XLogP of 6.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-1-(4-chlorophenyl)-1,2-dihydrobenzo[e][1]benzofuran-2-yl]-phenylmethanone is sourced from PubChem (CID 162649705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).