(3Z,5S)-5-phenyl-5,6-dihydro-2-benzoxocin-1-one

C17H14O2 — CID 7055608

IUPAC(3Z,5S)-5-phenyl-5,6-dihydro-2-benzoxocin-1-one
SMILESO=C1O/C=C\[C@@H](c2ccccc2)Cc2ccccc21
InChIInChI=1S/C17H14O2/c18-17-16-9-5-4-8-15(16)12-14(10-11-19-17)13-6-2-1-3-7-13/h1-11,14H,12H2/b11-10-/t14-/m1/s1
InChIKeyLPQMUKNRTNHKEO-IWMPZKFUSA-N
MW250.30 g/mol
LogP3.70
Rot. Bonds1

About (3Z,5S)-5-phenyl-5,6-dihydro-2-benzoxocin-1-one

(3Z,5S)-5-phenyl-5,6-dihydro-2-benzoxocin-1-one (PubChem CID 7055608) has the molecular formula C17H14O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is (3Z,5S)-5-phenyl-5,6-dihydro-2-benzoxocin-1-one.

Molecular Properties

Compound Name(3Z,5S)-5-phenyl-5,6-dihydro-2-benzoxocin-1-one
PubChem CID7055608
Molecular FormulaC17H14O2
Molecular Weight250.30 g/mol
Exact Mass250.10
IUPAC Name(3Z,5S)-5-phenyl-5,6-dihydro-2-benzoxocin-1-one
SMILESO=C1O/C=C\[C@@H](c2ccccc2)Cc2ccccc21
InChIInChI=1S/C17H14O2/c18-17-16-9-5-4-8-15(16)12-14(10-11-19-17)13-6-2-1-3-7-13/h1-11,14H,12H2/b11-10-/t14-/m1/s1
InChIKeyLPQMUKNRTNHKEO-IWMPZKFUSA-N
XLogP3.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3Z,5S)-5-phenyl-5,6-dihydro-2-benzoxocin-1-one?
The IUPAC name of (3Z,5S)-5-phenyl-5,6-dihydro-2-benzoxocin-1-one (CID 7055608) is (3Z,5S)-5-phenyl-5,6-dihydro-2-benzoxocin-1-one.
What is the SMILES notation for (3Z,5S)-5-phenyl-5,6-dihydro-2-benzoxocin-1-one?
The canonical SMILES for (3Z,5S)-5-phenyl-5,6-dihydro-2-benzoxocin-1-one is O=C1O/C=C\[C@@H](c2ccccc2)Cc2ccccc21.
What is the InChIKey of (3Z,5S)-5-phenyl-5,6-dihydro-2-benzoxocin-1-one?
The InChIKey is LPQMUKNRTNHKEO-IWMPZKFUSA-N. The full InChI is InChI=1S/C17H14O2/c18-17-16-9-5-4-8-15(16)12-14(10-11-19-17)13-6-2-1-3-7-13/h1-11,14H,12H2/b11-10-/t14-/m1/s1.
What are the key properties of (3Z,5S)-5-phenyl-5,6-dihydro-2-benzoxocin-1-one?
(3Z,5S)-5-phenyl-5,6-dihydro-2-benzoxocin-1-one has a molecular weight of 250.30 g/mol, XLogP of 3.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5S)-5-phenyl-5,6-dihydro-2-benzoxocin-1-one is sourced from PubChem (CID 7055608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).