(3Z,3aR,7aR)-3-[(4-phenylphenyl)methylidene]-4,6,7,7a-tetrahydro-3aH-1-benzofuran-2,5-dione

C21H18O3 — CID 102479317

IUPAC(3Z,3aR,7aR)-3-[(4-phenylphenyl)methylidene]-4,6,7,7a-tetrahydro-3aH-1-benzofuran-2,5-dione
SMILESO=C1CC[C@H]2OC(=O)/C(=C\c3ccc(-c4ccccc4)cc3)[C@H]2C1
InChIInChI=1S/C21H18O3/c22-17-10-11-20-18(13-17)19(21(23)24-20)12-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,12,18,20H,10-11,13H2/b19-12-/t18-,20-/m1/s1
InChIKeyADNUOQPXPDZJHN-JHEGMOCKSA-N
MW318.37 g/mol
LogP4.03
Rot. Bonds2

About (3Z,3aR,7aR)-3-[(4-phenylphenyl)methylidene]-4,6,7,7a-tetrahydro-3aH-1-benzofuran-2,5-dione

(3Z,3aR,7aR)-3-[(4-phenylphenyl)methylidene]-4,6,7,7a-tetrahydro-3aH-1-benzofuran-2,5-dione (PubChem CID 102479317) has the molecular formula C21H18O3 and a molecular weight of 318.37 g/mol. Its IUPAC name is (3Z,3aR,7aR)-3-[(4-phenylphenyl)methylidene]-4,6,7,7a-tetrahydro-3aH-1-benzofuran-2,5-dione.

Molecular Properties

Compound Name(3Z,3aR,7aR)-3-[(4-phenylphenyl)methylidene]-4,6,7,7a-tetrahydro-3aH-1-benzofuran-2,5-dione
PubChem CID102479317
Molecular FormulaC21H18O3
Molecular Weight318.37 g/mol
Exact Mass318.13
IUPAC Name(3Z,3aR,7aR)-3-[(4-phenylphenyl)methylidene]-4,6,7,7a-tetrahydro-3aH-1-benzofuran-2,5-dione
SMILESO=C1CC[C@H]2OC(=O)/C(=C\c3ccc(-c4ccccc4)cc3)[C@H]2C1
InChIInChI=1S/C21H18O3/c22-17-10-11-20-18(13-17)19(21(23)24-20)12-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,12,18,20H,10-11,13H2/b19-12-/t18-,20-/m1/s1
InChIKeyADNUOQPXPDZJHN-JHEGMOCKSA-N
XLogP4.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z,3aR,7aR)-3-[(4-phenylphenyl)methylidene]-4,6,7,7a-tetrahydro-3aH-1-benzofuran-2,5-dione?
The IUPAC name of (3Z,3aR,7aR)-3-[(4-phenylphenyl)methylidene]-4,6,7,7a-tetrahydro-3aH-1-benzofuran-2,5-dione (CID 102479317) is (3Z,3aR,7aR)-3-[(4-phenylphenyl)methylidene]-4,6,7,7a-tetrahydro-3aH-1-benzofuran-2,5-dione.
What is the SMILES notation for (3Z,3aR,7aR)-3-[(4-phenylphenyl)methylidene]-4,6,7,7a-tetrahydro-3aH-1-benzofuran-2,5-dione?
The canonical SMILES for (3Z,3aR,7aR)-3-[(4-phenylphenyl)methylidene]-4,6,7,7a-tetrahydro-3aH-1-benzofuran-2,5-dione is O=C1CC[C@H]2OC(=O)/C(=C\c3ccc(-c4ccccc4)cc3)[C@H]2C1.
What is the InChIKey of (3Z,3aR,7aR)-3-[(4-phenylphenyl)methylidene]-4,6,7,7a-tetrahydro-3aH-1-benzofuran-2,5-dione?
The InChIKey is ADNUOQPXPDZJHN-JHEGMOCKSA-N. The full InChI is InChI=1S/C21H18O3/c22-17-10-11-20-18(13-17)19(21(23)24-20)12-14-6-8-16(9-7-14)15-4-2-1-3-5-15/h1-9,12,18,20H,10-11,13H2/b19-12-/t18-,20-/m1/s1.
What are the key properties of (3Z,3aR,7aR)-3-[(4-phenylphenyl)methylidene]-4,6,7,7a-tetrahydro-3aH-1-benzofuran-2,5-dione?
(3Z,3aR,7aR)-3-[(4-phenylphenyl)methylidene]-4,6,7,7a-tetrahydro-3aH-1-benzofuran-2,5-dione has a molecular weight of 318.37 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,3aR,7aR)-3-[(4-phenylphenyl)methylidene]-4,6,7,7a-tetrahydro-3aH-1-benzofuran-2,5-dione is sourced from PubChem (CID 102479317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).