2-[1-benzyl-5-(1,4-dioxonaphthalen-2-yl)pyrrol-2-yl]naphthalene-1,4-dione

C31H19NO4 — CID 10790497

IUPAC2-[1-benzyl-5-(1,4-dioxonaphthalen-2-yl)pyrrol-2-yl]naphthalene-1,4-dione
SMILESO=C1C=C(c2ccc(C3=CC(=O)c4ccccc4C3=O)n2Cc2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C31H19NO4/c33-28-16-24(30(35)22-12-6-4-10-20(22)28)26-14-15-27(32(26)18-19-8-2-1-3-9-19)25-17-29(34)21-11-5-7-13-23(21)31(25)36/h1-17H,18H2
InChIKeyYWFFJJMUUGUCEM-UHFFFAOYSA-N
MW469.50 g/mol
LogP5.46
Rot. Bonds4

About 2-[1-benzyl-5-(1,4-dioxonaphthalen-2-yl)pyrrol-2-yl]naphthalene-1,4-dione

2-[1-benzyl-5-(1,4-dioxonaphthalen-2-yl)pyrrol-2-yl]naphthalene-1,4-dione (PubChem CID 10790497) has the molecular formula C31H19NO4 and a molecular weight of 469.50 g/mol. Its IUPAC name is 2-[1-benzyl-5-(1,4-dioxonaphthalen-2-yl)pyrrol-2-yl]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-[1-benzyl-5-(1,4-dioxonaphthalen-2-yl)pyrrol-2-yl]naphthalene-1,4-dione
PubChem CID10790497
Molecular FormulaC31H19NO4
Molecular Weight469.50 g/mol
Exact Mass469.13
IUPAC Name2-[1-benzyl-5-(1,4-dioxonaphthalen-2-yl)pyrrol-2-yl]naphthalene-1,4-dione
SMILESO=C1C=C(c2ccc(C3=CC(=O)c4ccccc4C3=O)n2Cc2ccccc2)C(=O)c2ccccc21
InChIInChI=1S/C31H19NO4/c33-28-16-24(30(35)22-12-6-4-10-20(22)28)26-14-15-27(32(26)18-19-8-2-1-3-9-19)25-17-29(34)21-11-5-7-13-23(21)31(25)36/h1-17H,18H2
InChIKeyYWFFJJMUUGUCEM-UHFFFAOYSA-N
XLogP5.46
TPSA73.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.50
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-5-(1,4-dioxonaphthalen-2-yl)pyrrol-2-yl]naphthalene-1,4-dione?
The IUPAC name of 2-[1-benzyl-5-(1,4-dioxonaphthalen-2-yl)pyrrol-2-yl]naphthalene-1,4-dione (CID 10790497) is 2-[1-benzyl-5-(1,4-dioxonaphthalen-2-yl)pyrrol-2-yl]naphthalene-1,4-dione.
What is the SMILES notation for 2-[1-benzyl-5-(1,4-dioxonaphthalen-2-yl)pyrrol-2-yl]naphthalene-1,4-dione?
The canonical SMILES for 2-[1-benzyl-5-(1,4-dioxonaphthalen-2-yl)pyrrol-2-yl]naphthalene-1,4-dione is O=C1C=C(c2ccc(C3=CC(=O)c4ccccc4C3=O)n2Cc2ccccc2)C(=O)c2ccccc21.
What is the InChIKey of 2-[1-benzyl-5-(1,4-dioxonaphthalen-2-yl)pyrrol-2-yl]naphthalene-1,4-dione?
The InChIKey is YWFFJJMUUGUCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19NO4/c33-28-16-24(30(35)22-12-6-4-10-20(22)28)26-14-15-27(32(26)18-19-8-2-1-3-9-19)25-17-29(34)21-11-5-7-13-23(21)31(25)36/h1-17H,18H2.
What are the key properties of 2-[1-benzyl-5-(1,4-dioxonaphthalen-2-yl)pyrrol-2-yl]naphthalene-1,4-dione?
2-[1-benzyl-5-(1,4-dioxonaphthalen-2-yl)pyrrol-2-yl]naphthalene-1,4-dione has a molecular weight of 469.50 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-5-(1,4-dioxonaphthalen-2-yl)pyrrol-2-yl]naphthalene-1,4-dione is sourced from PubChem (CID 10790497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).