2,6-dichloro-4-(3-heptoxy-2-isocyano-3-oxoprop-1-enyl)phenolate

C17H18Cl2NO3- — CID 58693338

IUPAC2,6-dichloro-4-(3-heptoxy-2-isocyano-3-oxoprop-1-enyl)phenolate
SMILES[C-]#[N+]C(=Cc1cc(Cl)c([O-])c(Cl)c1)C(=O)OCCCCCCC
InChIInChI=1S/C17H19Cl2NO3/c1-3-4-5-6-7-8-23-17(22)15(20-2)11-12-9-13(18)16(21)14(19)10-12/h9-11,21H,3-8H2,1H3/p-1
InChIKeyHUTRSMTVYFEAKR-UHFFFAOYSA-M
MW355.24 g/mol
LogP4.84
Rot. Bonds8

About 2,6-dichloro-4-(3-heptoxy-2-isocyano-3-oxoprop-1-enyl)phenolate

2,6-dichloro-4-(3-heptoxy-2-isocyano-3-oxoprop-1-enyl)phenolate (PubChem CID 58693338) has the molecular formula C17H18Cl2NO3- and a molecular weight of 355.24 g/mol. Its IUPAC name is 2,6-dichloro-4-(3-heptoxy-2-isocyano-3-oxoprop-1-enyl)phenolate.

Molecular Properties

Compound Name2,6-dichloro-4-(3-heptoxy-2-isocyano-3-oxoprop-1-enyl)phenolate
PubChem CID58693338
Molecular FormulaC17H18Cl2NO3-
Molecular Weight355.24 g/mol
Exact Mass354.07
IUPAC Name2,6-dichloro-4-(3-heptoxy-2-isocyano-3-oxoprop-1-enyl)phenolate
SMILES[C-]#[N+]C(=Cc1cc(Cl)c([O-])c(Cl)c1)C(=O)OCCCCCCC
InChIInChI=1S/C17H19Cl2NO3/c1-3-4-5-6-7-8-23-17(22)15(20-2)11-12-9-13(18)16(21)14(19)10-12/h9-11,21H,3-8H2,1H3/p-1
InChIKeyHUTRSMTVYFEAKR-UHFFFAOYSA-M
XLogP4.84
TPSA53.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.24
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,6-dichloro-4-(3-heptoxy-2-isocyano-3-oxoprop-1-enyl)phenolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-(3-heptoxy-2-isocyano-3-oxoprop-1-enyl)phenolate?
The IUPAC name of 2,6-dichloro-4-(3-heptoxy-2-isocyano-3-oxoprop-1-enyl)phenolate (CID 58693338) is 2,6-dichloro-4-(3-heptoxy-2-isocyano-3-oxoprop-1-enyl)phenolate.
What is the SMILES notation for 2,6-dichloro-4-(3-heptoxy-2-isocyano-3-oxoprop-1-enyl)phenolate?
The canonical SMILES for 2,6-dichloro-4-(3-heptoxy-2-isocyano-3-oxoprop-1-enyl)phenolate is [C-]#[N+]C(=Cc1cc(Cl)c([O-])c(Cl)c1)C(=O)OCCCCCCC.
What is the InChIKey of 2,6-dichloro-4-(3-heptoxy-2-isocyano-3-oxoprop-1-enyl)phenolate?
The InChIKey is HUTRSMTVYFEAKR-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H19Cl2NO3/c1-3-4-5-6-7-8-23-17(22)15(20-2)11-12-9-13(18)16(21)14(19)10-12/h9-11,21H,3-8H2,1H3/p-1.
What are the key properties of 2,6-dichloro-4-(3-heptoxy-2-isocyano-3-oxoprop-1-enyl)phenolate?
2,6-dichloro-4-(3-heptoxy-2-isocyano-3-oxoprop-1-enyl)phenolate has a molecular weight of 355.24 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-(3-heptoxy-2-isocyano-3-oxoprop-1-enyl)phenolate is sourced from PubChem (CID 58693338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).