3,4-bis(anthracen-9-ylmethylidene)oxolane-2,5-dione

C34H20O3 — CID 72638480

IUPAC3,4-bis(anthracen-9-ylmethylidene)oxolane-2,5-dione
SMILESO=C1OC(=O)C(=Cc2c3ccccc3cc3ccccc23)C1=Cc1c2ccccc2cc2ccccc12
InChIInChI=1S/C34H20O3/c35-33-31(19-29-25-13-5-1-9-21(25)17-22-10-2-6-14-26(22)29)32(34(36)37-33)20-30-27-15-7-3-11-23(27)18-24-12-4-8-16-28(24)30/h1-20H
InChIKeyPVTZRZZTHRFKOW-UHFFFAOYSA-N
MW476.53 g/mol
LogP7.85
Rot. Bonds2

About 3,4-bis(anthracen-9-ylmethylidene)oxolane-2,5-dione

3,4-bis(anthracen-9-ylmethylidene)oxolane-2,5-dione (PubChem CID 72638480) has the molecular formula C34H20O3 and a molecular weight of 476.53 g/mol. Its IUPAC name is 3,4-bis(anthracen-9-ylmethylidene)oxolane-2,5-dione.

Molecular Properties

Compound Name3,4-bis(anthracen-9-ylmethylidene)oxolane-2,5-dione
PubChem CID72638480
Molecular FormulaC34H20O3
Molecular Weight476.53 g/mol
Exact Mass476.14
IUPAC Name3,4-bis(anthracen-9-ylmethylidene)oxolane-2,5-dione
SMILESO=C1OC(=O)C(=Cc2c3ccccc3cc3ccccc23)C1=Cc1c2ccccc2cc2ccccc12
InChIInChI=1S/C34H20O3/c35-33-31(19-29-25-13-5-1-9-21(25)17-22-10-2-6-14-26(22)29)32(34(36)37-33)20-30-27-15-7-3-11-23(27)18-24-12-4-8-16-28(24)30/h1-20H
InChIKeyPVTZRZZTHRFKOW-UHFFFAOYSA-N
XLogP7.85
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.53
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

5-(anthracen-9-ylmethylidene)-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 3897593
4-(anthracen-9-ylmethylidene)-2-(2-chlorophenyl)-1,3-oxazol-5-one
CID 3538357
4-(anthracen-9-ylmethylidene)-2-(4-chlorophenyl)-1,3-oxazol-5-one
CID 2838749
(3E)-3-(anthracen-9-ylmethylidene)-5-(4-phenylphenyl)furan-2-one
CID 11091173
5-(anthracen-9-ylmethylidene)-1-benzyl-1,3-diazinane-2,4,6-trione
CID 1375979
(4E)-4-(anthracen-9-ylmethylidene)-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 20834647
5-(anthracen-9-ylmethylidene)-1-[(4-fluorophenyl)methyl]-1,3-diazinane-2,4,6-trione
CID 3726481
2-(anthracen-9-ylmethylideneamino)isoindole-1,3-dione
CID 2305885
(5E)-5-(anthracen-9-ylmethylidene)-2-phenyl-1,3-thiazol-4-one
CID 2281221
(5Z)-5-(anthracen-9-ylmethylidene)-2-phenyl-1,3-thiazol-4-one
CID 2281220
(4E)-4-(anthracen-9-ylmethylidene)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126044957
naphtho[2,3-f][2]benzofuran-1,3-dione
CID 11096934

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(anthracen-9-ylmethylidene)oxolane-2,5-dione?
The IUPAC name of 3,4-bis(anthracen-9-ylmethylidene)oxolane-2,5-dione (CID 72638480) is 3,4-bis(anthracen-9-ylmethylidene)oxolane-2,5-dione.
What is the SMILES notation for 3,4-bis(anthracen-9-ylmethylidene)oxolane-2,5-dione?
The canonical SMILES for 3,4-bis(anthracen-9-ylmethylidene)oxolane-2,5-dione is O=C1OC(=O)C(=Cc2c3ccccc3cc3ccccc23)C1=Cc1c2ccccc2cc2ccccc12.
What is the InChIKey of 3,4-bis(anthracen-9-ylmethylidene)oxolane-2,5-dione?
The InChIKey is PVTZRZZTHRFKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20O3/c35-33-31(19-29-25-13-5-1-9-21(25)17-22-10-2-6-14-26(22)29)32(34(36)37-33)20-30-27-15-7-3-11-23(27)18-24-12-4-8-16-28(24)30/h1-20H.
What are the key properties of 3,4-bis(anthracen-9-ylmethylidene)oxolane-2,5-dione?
3,4-bis(anthracen-9-ylmethylidene)oxolane-2,5-dione has a molecular weight of 476.53 g/mol, XLogP of 7.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(anthracen-9-ylmethylidene)oxolane-2,5-dione is sourced from PubChem (CID 72638480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).