[3-[2-cyano-3-[(9,10-dioxoanthracen-2-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate

C31H17ClN2O5 — CID 3143721

About [3-[2-cyano-3-[(9,10-dioxoanthracen-2-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate

[3-[2-cyano-3-[(9,10-dioxoanthracen-2-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate (PubChem CID 3143721) has the molecular formula C31H17ClN2O5 and a molecular weight of 532.94 g/mol. Its IUPAC name is [3-[2-cyano-3-[(9,10-dioxoanthracen-2-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate.

Molecular Properties

• Compound Name: [3-[2-cyano-3-[(9,10-dioxoanthracen-2-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate
• PubChem CID: 3143721
• Molecular Formula: C31H17ClN2O5
• Molecular Weight: 532.94 g/mol
• Exact Mass: 532.08
• IUPAC Name: [3-[2-cyano-3-[(9,10-dioxoanthracen-2-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate
• SMILES: N#CC(=Cc1cccc(OC(=O)c2ccc(Cl)cc2)c1)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C31H17ClN2O5/c32-21-10-8-19(9-11-21)31(38)39-23-5-3-4-18(15-23)14-20(17-33)30(37)34-22-12-13-26-27(16-22)29(36)25-7-2-1-6-24(25)28(26)35/h1-16H,(H,34,37)
• InChIKey: ZAJIXURAHFYNGP-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 113.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.94
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-cyano-3-[(9,10-dioxoanthracen-2-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate?

The IUPAC name of [3-[2-cyano-3-[(9,10-dioxoanthracen-2-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate (CID 3143721) is [3-[2-cyano-3-[(9,10-dioxoanthracen-2-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate.

What is the SMILES notation for [3-[2-cyano-3-[(9,10-dioxoanthracen-2-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate?

The canonical SMILES for [3-[2-cyano-3-[(9,10-dioxoanthracen-2-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate is N#CC(=Cc1cccc(OC(=O)c2ccc(Cl)cc2)c1)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O.

What is the InChIKey of [3-[2-cyano-3-[(9,10-dioxoanthracen-2-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate?

The InChIKey is ZAJIXURAHFYNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H17ClN2O5/c32-21-10-8-19(9-11-21)31(38)39-23-5-3-4-18(15-23)14-20(17-33)30(37)34-22-12-13-26-27(16-22)29(36)25-7-2-1-6-24(25)28(26)35/h1-16H,(H,34,37).

What are the key properties of [3-[2-cyano-3-[(9,10-dioxoanthracen-2-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate?

[3-[2-cyano-3-[(9,10-dioxoanthracen-2-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate has a molecular weight of 532.94 g/mol, XLogP of 5.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-cyano-3-[(9,10-dioxoanthracen-2-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 3143721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).