1-hydroxy-3,6-bis[4-(N-phenylanilino)naphthalen-1-yl]-1H-furo[3,4-c]furan-4-one

C50H34N2O4 — CID 138459354

IUPAC1-hydroxy-3,6-bis[4-(N-phenylanilino)naphthalen-1-yl]-1H-furo[3,4-c]furan-4-one
SMILESO=C1OC(c2ccc(N(c3ccccc3)c3ccccc3)c3ccccc23)=C2C1=C(c1ccc(N(c3ccccc3)c3ccccc3)c3ccccc13)OC2O
InChIInChI=1S/C50H34N2O4/c53-49-45-46(48(56-49)42-30-32-44(40-28-16-14-26-38(40)42)52(35-21-9-3-10-22-35)36-23-11-4-12-24-36)50(54)55-47(45)41-29-31-43(39-27-15-13-25-37(39)41)51(33-17-5-1-6-18-33)34-19-7-2-8-20-34/h1-32,49,53H
InChIKeyHINRMFWYXVJYLA-UHFFFAOYSA-N
MW726.83 g/mol
LogP11.96
Rot. Bonds8

About 1-hydroxy-3,6-bis[4-(N-phenylanilino)naphthalen-1-yl]-1H-furo[3,4-c]furan-4-one

1-hydroxy-3,6-bis[4-(N-phenylanilino)naphthalen-1-yl]-1H-furo[3,4-c]furan-4-one (PubChem CID 138459354) has the molecular formula C50H34N2O4 and a molecular weight of 726.83 g/mol. Its IUPAC name is 1-hydroxy-3,6-bis[4-(N-phenylanilino)naphthalen-1-yl]-1H-furo[3,4-c]furan-4-one.

Molecular Properties

Compound Name1-hydroxy-3,6-bis[4-(N-phenylanilino)naphthalen-1-yl]-1H-furo[3,4-c]furan-4-one
PubChem CID138459354
Molecular FormulaC50H34N2O4
Molecular Weight726.83 g/mol
Exact Mass726.25
IUPAC Name1-hydroxy-3,6-bis[4-(N-phenylanilino)naphthalen-1-yl]-1H-furo[3,4-c]furan-4-one
SMILESO=C1OC(c2ccc(N(c3ccccc3)c3ccccc3)c3ccccc23)=C2C1=C(c1ccc(N(c3ccccc3)c3ccccc3)c3ccccc13)OC2O
InChIInChI=1S/C50H34N2O4/c53-49-45-46(48(56-49)42-30-32-44(40-28-16-14-26-38(40)42)52(35-21-9-3-10-22-35)36-23-11-4-12-24-36)50(54)55-47(45)41-29-31-43(39-27-15-13-25-37(39)41)51(33-17-5-1-6-18-33)34-19-7-2-8-20-34/h1-32,49,53H
InChIKeyHINRMFWYXVJYLA-UHFFFAOYSA-N
XLogP11.96
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.83
LogP ≤ 511.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-3,6-bis[4-(N-phenylanilino)naphthalen-1-yl]-1H-furo[3,4-c]furan-4-one?
The IUPAC name of 1-hydroxy-3,6-bis[4-(N-phenylanilino)naphthalen-1-yl]-1H-furo[3,4-c]furan-4-one (CID 138459354) is 1-hydroxy-3,6-bis[4-(N-phenylanilino)naphthalen-1-yl]-1H-furo[3,4-c]furan-4-one.
What is the SMILES notation for 1-hydroxy-3,6-bis[4-(N-phenylanilino)naphthalen-1-yl]-1H-furo[3,4-c]furan-4-one?
The canonical SMILES for 1-hydroxy-3,6-bis[4-(N-phenylanilino)naphthalen-1-yl]-1H-furo[3,4-c]furan-4-one is O=C1OC(c2ccc(N(c3ccccc3)c3ccccc3)c3ccccc23)=C2C1=C(c1ccc(N(c3ccccc3)c3ccccc3)c3ccccc13)OC2O.
What is the InChIKey of 1-hydroxy-3,6-bis[4-(N-phenylanilino)naphthalen-1-yl]-1H-furo[3,4-c]furan-4-one?
The InChIKey is HINRMFWYXVJYLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N2O4/c53-49-45-46(48(56-49)42-30-32-44(40-28-16-14-26-38(40)42)52(35-21-9-3-10-22-35)36-23-11-4-12-24-36)50(54)55-47(45)41-29-31-43(39-27-15-13-25-37(39)41)51(33-17-5-1-6-18-33)34-19-7-2-8-20-34/h1-32,49,53H.
What are the key properties of 1-hydroxy-3,6-bis[4-(N-phenylanilino)naphthalen-1-yl]-1H-furo[3,4-c]furan-4-one?
1-hydroxy-3,6-bis[4-(N-phenylanilino)naphthalen-1-yl]-1H-furo[3,4-c]furan-4-one has a molecular weight of 726.83 g/mol, XLogP of 11.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3,6-bis[4-(N-phenylanilino)naphthalen-1-yl]-1H-furo[3,4-c]furan-4-one is sourced from PubChem (CID 138459354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).