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'}

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Related Compounds

octyl 3-hydroxy-2-isocyanoprop-2-enoate
CID 76646399
sodium (E)-3-dodecoxy-2-isocyano-3-oxoprop-1-en-1-olate
CID 59961214
butyl (Z)-3-[4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]phenyl]-2-isocyanoprop-2-enoate
CID 163453288
ditridecyl oxalate
CID 18377796
decyl (E)-2-isocyano-3-(3-methyl-2,5-dioxoimidazolidin-1-yl)prop-2-enoate
CID 22943118
pentyl 2-hydroxy-3-phenylprop-2-enoate
CID 139668061
octan-2-yl 4-[4-[6-[3-[4-[2-(4-hexadecoxyphenyl)ethynyl]phenyl]-2-isocyanoprop-2-enoyl]oxyhexoxy]phenyl]benzoate
CID 72616815
didodecyl 2-[(4-hydroxy-3,5-dimethoxyphenyl)methylidene]propanedioate
CID 10167699
hexadecyl 2,5-dichlorobenzoate
CID 100931505
octadecyl 2-hydroxybut-2-enoate
CID 141498457
potassium 2-nonoxy-2-oxoacetate
CID 102118471
dioctyl 2-[(5-trimethylsilylfuran-3-yl)methylidene]propanedioate
CID 22165577

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).