octyl 2-[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybenzoate

C30H35N3O9 — CID 69249538

About octyl 2-[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybenzoate

octyl 2-[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybenzoate (PubChem CID 69249538) has the molecular formula C30H35N3O9 and a molecular weight of 581.62 g/mol. Its IUPAC name is octyl 2-[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybenzoate.

Molecular Properties

• Compound Name: octyl 2-[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybenzoate
• PubChem CID: 69249538
• Molecular Formula: C30H35N3O9
• Molecular Weight: 581.62 g/mol
• Exact Mass: 581.24
• IUPAC Name: octyl 2-[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybenzoate
• SMILES: CCCCCCCCOC(=O)c1ccccc1OC(=O)Oc1cc(C=C(C#N)C(=O)N(CC)CC)cc([N+](=O)[O-])c1O
• InChI: InChI=1S/C30H35N3O9/c1-4-7-8-9-10-13-16-40-29(36)23-14-11-12-15-25(23)41-30(37)42-26-19-21(18-24(27(26)34)33(38)39)17-22(20-31)28(35)32(5-2)6-3/h11-12,14-15,17-19,34H,4-10,13,16H2,1-3H3
• InChIKey: FAOXSWGBYKLVDG-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 169.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.62
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of octyl 2-[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybenzoate?

The IUPAC name of octyl 2-[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybenzoate (CID 69249538) is octyl 2-[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybenzoate.

What is the SMILES notation for octyl 2-[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybenzoate?

The canonical SMILES for octyl 2-[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybenzoate is CCCCCCCCOC(=O)c1ccccc1OC(=O)Oc1cc(C=C(C#N)C(=O)N(CC)CC)cc([N+](=O)[O-])c1O.

What is the InChIKey of octyl 2-[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybenzoate?

The InChIKey is FAOXSWGBYKLVDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O9/c1-4-7-8-9-10-13-16-40-29(36)23-14-11-12-15-25(23)41-30(37)42-26-19-21(18-24(27(26)34)33(38)39)17-22(20-31)28(35)32(5-2)6-3/h11-12,14-15,17-19,34H,4-10,13,16H2,1-3H3.

What are the key properties of octyl 2-[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybenzoate?

octyl 2-[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybenzoate has a molecular weight of 581.62 g/mol, XLogP of 6.17, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for octyl 2-[5-[2-cyano-3-(diethylamino)-3-oxoprop-1-enyl]-2-hydroxy-3-nitrophenoxy]carbonyloxybenzoate is sourced from PubChem (CID 69249538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).