sodium 3-[5-chloro-2-(difluoromethoxy)phenyl]-3-oxoprop-1-en-1-olate

C10H6ClF2NaO3 — CID 164672404

IUPACsodium 3-[5-chloro-2-(difluoromethoxy)phenyl]-3-oxoprop-1-en-1-olate
SMILESO=C(C=C[O-])c1cc(Cl)ccc1OC(F)F.[Na+]
InChIInChI=1S/C10H7ClF2O3.Na/c11-6-1-2-9(16-10(12)13)7(5-6)8(15)3-4-14;/h1-5,10,14H;/q;+1/p-1
InChIKeyRIUAVEDZTDAIBO-UHFFFAOYSA-M
MW270.59 g/mol
LogP-1.00
Rot. Bonds4

About sodium 3-[5-chloro-2-(difluoromethoxy)phenyl]-3-oxoprop-1-en-1-olate

sodium 3-[5-chloro-2-(difluoromethoxy)phenyl]-3-oxoprop-1-en-1-olate (PubChem CID 164672404) has the molecular formula C10H6ClF2NaO3 and a molecular weight of 270.59 g/mol. Its IUPAC name is sodium 3-[5-chloro-2-(difluoromethoxy)phenyl]-3-oxoprop-1-en-1-olate.

Molecular Properties

Compound Namesodium 3-[5-chloro-2-(difluoromethoxy)phenyl]-3-oxoprop-1-en-1-olate
PubChem CID164672404
Molecular FormulaC10H6ClF2NaO3
Molecular Weight270.59 g/mol
Exact Mass269.99
IUPAC Namesodium 3-[5-chloro-2-(difluoromethoxy)phenyl]-3-oxoprop-1-en-1-olate
SMILESO=C(C=C[O-])c1cc(Cl)ccc1OC(F)F.[Na+]
InChIInChI=1S/C10H7ClF2O3.Na/c11-6-1-2-9(16-10(12)13)7(5-6)8(15)3-4-14;/h1-5,10,14H;/q;+1/p-1
InChIKeyRIUAVEDZTDAIBO-UHFFFAOYSA-M
XLogP-1.00
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.59
LogP ≤ 5-1.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

sodium (E)-3-(2,4-dichlorophenyl)-3-oxoprop-1-en-1-olate
CID 23701005
1-[4-chloro-2-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 139947231
N-(2-amino-2-methylpropyl)-5-chloro-2-(difluoromethoxy)benzamide
CID 119626880
4-chloro-2-(difluoromethoxy)benzoyl chloride
CID 131010858
sodium 3-(2,4-dichloro-5-fluorophenyl)-3-oxoprop-1-en-1-olate
CID 76951522
N-(2-amino-2-ethylbutyl)-5-chloro-2-(difluoromethoxy)benzamide
CID 119640655
5-chloro-2-(difluoromethoxy)-N-(4-hydroxycyclohexyl)benzamide
CID 111744162
(2,4-dichlorophenyl)-[2-(difluoromethoxy)phenyl]methanone
CID 63492359
5-chloro-2-(difluoromethoxy)-N-piperidin-4-ylbenzamide;hydrochloride
CID 119386862
5-chloro-2-(difluoromethoxy)benzenethiol
CID 130775302
2,5-dichloro-3-(difluoromethoxy)benzoic acid
CID 119002973
[5-chloro-2-(difluoromethoxy)phenyl]boronic acid
CID 75485810

Frequently Asked Questions

What is the IUPAC name of sodium 3-[5-chloro-2-(difluoromethoxy)phenyl]-3-oxoprop-1-en-1-olate?
The IUPAC name of sodium 3-[5-chloro-2-(difluoromethoxy)phenyl]-3-oxoprop-1-en-1-olate (CID 164672404) is sodium 3-[5-chloro-2-(difluoromethoxy)phenyl]-3-oxoprop-1-en-1-olate.
What is the SMILES notation for sodium 3-[5-chloro-2-(difluoromethoxy)phenyl]-3-oxoprop-1-en-1-olate?
The canonical SMILES for sodium 3-[5-chloro-2-(difluoromethoxy)phenyl]-3-oxoprop-1-en-1-olate is O=C(C=C[O-])c1cc(Cl)ccc1OC(F)F.[Na+].
What is the InChIKey of sodium 3-[5-chloro-2-(difluoromethoxy)phenyl]-3-oxoprop-1-en-1-olate?
The InChIKey is RIUAVEDZTDAIBO-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H7ClF2O3.Na/c11-6-1-2-9(16-10(12)13)7(5-6)8(15)3-4-14;/h1-5,10,14H;/q;+1/p-1.
What are the key properties of sodium 3-[5-chloro-2-(difluoromethoxy)phenyl]-3-oxoprop-1-en-1-olate?
sodium 3-[5-chloro-2-(difluoromethoxy)phenyl]-3-oxoprop-1-en-1-olate has a molecular weight of 270.59 g/mol, XLogP of -1.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[5-chloro-2-(difluoromethoxy)phenyl]-3-oxoprop-1-en-1-olate is sourced from PubChem (CID 164672404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).