1-[9-(2-oxo-2-phenylacetyl)phenanthro[9,10-b]furan-6-yl]-2-phenylethane-1,2-dione

C32H18O5 — CID 87414104

IUPAC1-[9-(2-oxo-2-phenylacetyl)phenanthro[9,10-b]furan-6-yl]-2-phenylethane-1,2-dione
SMILESO=C(C(=O)c1ccc2c(c1)c1cc(C(=O)C(=O)c3ccccc3)ccc1c1occc21)c1ccccc1
InChIInChI=1S/C32H18O5/c33-28(19-7-3-1-4-8-19)30(35)21-11-13-23-25-15-16-37-32(25)24-14-12-22(18-27(24)26(23)17-21)31(36)29(34)20-9-5-2-6-10-20/h1-18H
InChIKeyXGOZEBHGJPMLRP-UHFFFAOYSA-N
MW482.49 g/mol
LogP6.87
Rot. Bonds6

About 1-[9-(2-oxo-2-phenylacetyl)phenanthro[9,10-b]furan-6-yl]-2-phenylethane-1,2-dione

1-[9-(2-oxo-2-phenylacetyl)phenanthro[9,10-b]furan-6-yl]-2-phenylethane-1,2-dione (PubChem CID 87414104) has the molecular formula C32H18O5 and a molecular weight of 482.49 g/mol. Its IUPAC name is 1-[9-(2-oxo-2-phenylacetyl)phenanthro[9,10-b]furan-6-yl]-2-phenylethane-1,2-dione.

Molecular Properties

Compound Name1-[9-(2-oxo-2-phenylacetyl)phenanthro[9,10-b]furan-6-yl]-2-phenylethane-1,2-dione
PubChem CID87414104
Molecular FormulaC32H18O5
Molecular Weight482.49 g/mol
Exact Mass482.12
IUPAC Name1-[9-(2-oxo-2-phenylacetyl)phenanthro[9,10-b]furan-6-yl]-2-phenylethane-1,2-dione
SMILESO=C(C(=O)c1ccc2c(c1)c1cc(C(=O)C(=O)c3ccccc3)ccc1c1occc21)c1ccccc1
InChIInChI=1S/C32H18O5/c33-28(19-7-3-1-4-8-19)30(35)21-11-13-23-25-15-16-37-32(25)24-14-12-22(18-27(24)26(23)17-21)31(36)29(34)20-9-5-2-6-10-20/h1-18H
InChIKeyXGOZEBHGJPMLRP-UHFFFAOYSA-N
XLogP6.87
TPSA81.42 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.49
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[9-(2-oxo-2-phenylacetyl)phenanthro[9,10-b]furan-6-yl]-2-phenylethane-1,2-dione?
The IUPAC name of 1-[9-(2-oxo-2-phenylacetyl)phenanthro[9,10-b]furan-6-yl]-2-phenylethane-1,2-dione (CID 87414104) is 1-[9-(2-oxo-2-phenylacetyl)phenanthro[9,10-b]furan-6-yl]-2-phenylethane-1,2-dione.
What is the SMILES notation for 1-[9-(2-oxo-2-phenylacetyl)phenanthro[9,10-b]furan-6-yl]-2-phenylethane-1,2-dione?
The canonical SMILES for 1-[9-(2-oxo-2-phenylacetyl)phenanthro[9,10-b]furan-6-yl]-2-phenylethane-1,2-dione is O=C(C(=O)c1ccc2c(c1)c1cc(C(=O)C(=O)c3ccccc3)ccc1c1occc21)c1ccccc1.
What is the InChIKey of 1-[9-(2-oxo-2-phenylacetyl)phenanthro[9,10-b]furan-6-yl]-2-phenylethane-1,2-dione?
The InChIKey is XGOZEBHGJPMLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H18O5/c33-28(19-7-3-1-4-8-19)30(35)21-11-13-23-25-15-16-37-32(25)24-14-12-22(18-27(24)26(23)17-21)31(36)29(34)20-9-5-2-6-10-20/h1-18H.
What are the key properties of 1-[9-(2-oxo-2-phenylacetyl)phenanthro[9,10-b]furan-6-yl]-2-phenylethane-1,2-dione?
1-[9-(2-oxo-2-phenylacetyl)phenanthro[9,10-b]furan-6-yl]-2-phenylethane-1,2-dione has a molecular weight of 482.49 g/mol, XLogP of 6.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-(2-oxo-2-phenylacetyl)phenanthro[9,10-b]furan-6-yl]-2-phenylethane-1,2-dione is sourced from PubChem (CID 87414104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).