(3E)-3-[(4Z)-4-(anthracen-9-ylmethylidene)-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione

C28H19N3O3 — CID 6034676

IUPAC(3E)-3-[(4Z)-4-(anthracen-9-ylmethylidene)-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione
SMILESCN1C(=O)/C(=c2/[nH][nH]c(=O)/c2=C\c2c3ccccc3cc3ccccc23)C(=O)c2ccccc21
InChIInChI=1S/C28H19N3O3/c1-31-23-13-7-6-12-20(23)26(32)24(28(31)34)25-22(27(33)30-29-25)15-21-18-10-4-2-8-16(18)14-17-9-3-5-11-19(17)21/h2-15,29H,1H3,(H,30,33)/b22-15-,25-24+
InChIKeyYDQMCYWVEOWFJE-HLTANSAUSA-N
MW445.48 g/mol
LogP2.85
Rot. Bonds1

About (3E)-3-[(4Z)-4-(anthracen-9-ylmethylidene)-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione

(3E)-3-[(4Z)-4-(anthracen-9-ylmethylidene)-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione (PubChem CID 6034676) has the molecular formula C28H19N3O3 and a molecular weight of 445.48 g/mol. Its IUPAC name is (3E)-3-[(4Z)-4-(anthracen-9-ylmethylidene)-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione.

Molecular Properties

Compound Name(3E)-3-[(4Z)-4-(anthracen-9-ylmethylidene)-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione
PubChem CID6034676
Molecular FormulaC28H19N3O3
Molecular Weight445.48 g/mol
Exact Mass445.14
IUPAC Name(3E)-3-[(4Z)-4-(anthracen-9-ylmethylidene)-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione
SMILESCN1C(=O)/C(=c2/[nH][nH]c(=O)/c2=C\c2c3ccccc3cc3ccccc23)C(=O)c2ccccc21
InChIInChI=1S/C28H19N3O3/c1-31-23-13-7-6-12-20(23)26(32)24(28(31)34)25-22(27(33)30-29-25)15-21-18-10-4-2-8-16(18)14-17-9-3-5-11-19(17)21/h2-15,29H,1H3,(H,30,33)/b22-15-,25-24+
InChIKeyYDQMCYWVEOWFJE-HLTANSAUSA-N
XLogP2.85
TPSA86.03 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4Z)-4-(anthracen-9-ylmethylidene)-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione?
The IUPAC name of (3E)-3-[(4Z)-4-(anthracen-9-ylmethylidene)-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione (CID 6034676) is (3E)-3-[(4Z)-4-(anthracen-9-ylmethylidene)-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione.
What is the SMILES notation for (3E)-3-[(4Z)-4-(anthracen-9-ylmethylidene)-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione?
The canonical SMILES for (3E)-3-[(4Z)-4-(anthracen-9-ylmethylidene)-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione is CN1C(=O)/C(=c2/[nH][nH]c(=O)/c2=C\c2c3ccccc3cc3ccccc23)C(=O)c2ccccc21.
What is the InChIKey of (3E)-3-[(4Z)-4-(anthracen-9-ylmethylidene)-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione?
The InChIKey is YDQMCYWVEOWFJE-HLTANSAUSA-N. The full InChI is InChI=1S/C28H19N3O3/c1-31-23-13-7-6-12-20(23)26(32)24(28(31)34)25-22(27(33)30-29-25)15-21-18-10-4-2-8-16(18)14-17-9-3-5-11-19(17)21/h2-15,29H,1H3,(H,30,33)/b22-15-,25-24+.
What are the key properties of (3E)-3-[(4Z)-4-(anthracen-9-ylmethylidene)-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione?
(3E)-3-[(4Z)-4-(anthracen-9-ylmethylidene)-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione has a molecular weight of 445.48 g/mol, XLogP of 2.85, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4Z)-4-(anthracen-9-ylmethylidene)-5-oxopyrazolidin-3-ylidene]-1-methylquinoline-2,4-dione is sourced from PubChem (CID 6034676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).