sodium;hydride;methyl 2-(2,4-dichloro-5-fluorobenzoyl)prop-2-enoate

C11H8Cl2FNaO3 — CID 175204065

IUPACsodium;hydride;methyl 2-(2,4-dichloro-5-fluorobenzoyl)prop-2-enoate
SMILESC=C(C(=O)OC)C(=O)c1cc(F)c(Cl)cc1Cl.[H-].[Na+]
InChIInChI=1S/C11H7Cl2FO3.Na.H/c1-5(11(16)17-2)10(15)6-3-9(14)8(13)4-7(6)12;;/h3-4H,1H2,2H3;;/q;+1;-1
InChIKeyZPVBINYMOZYAQK-UHFFFAOYSA-N
MW301.08 g/mol
LogP0.16
Rot. Bonds3

About sodium;hydride;methyl 2-(2,4-dichloro-5-fluorobenzoyl)prop-2-enoate

sodium;hydride;methyl 2-(2,4-dichloro-5-fluorobenzoyl)prop-2-enoate (PubChem CID 175204065) has the molecular formula C11H8Cl2FNaO3 and a molecular weight of 301.08 g/mol. Its IUPAC name is sodium;hydride;methyl 2-(2,4-dichloro-5-fluorobenzoyl)prop-2-enoate.

Molecular Properties

Compound Namesodium;hydride;methyl 2-(2,4-dichloro-5-fluorobenzoyl)prop-2-enoate
PubChem CID175204065
Molecular FormulaC11H8Cl2FNaO3
Molecular Weight301.08 g/mol
Exact Mass299.97
IUPAC Namesodium;hydride;methyl 2-(2,4-dichloro-5-fluorobenzoyl)prop-2-enoate
SMILESC=C(C(=O)OC)C(=O)c1cc(F)c(Cl)cc1Cl.[H-].[Na+]
InChIInChI=1S/C11H7Cl2FO3.Na.H/c1-5(11(16)17-2)10(15)6-3-9(14)8(13)4-7(6)12;;/h3-4H,1H2,2H3;;/q;+1;-1
InChIKeyZPVBINYMOZYAQK-UHFFFAOYSA-N
XLogP0.16
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.08
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

sodium;2,4-dichloro-5-fluorobenzoic acid;hydride
CID 174763775
sodium 2,4-dichloro-5-fluorobenzoate
CID 154641666
acetyl 2,4-dichloro-5-fluorobenzoate
CID 134687762
methyl 4-chloro-5-fluoro-2-hydroxybenzoate
CID 131313356
1-(2,4-dichloro-5-fluorophenyl)-4,4-dimethylpentane-1,3-dione
CID 60929252
2,4-dichloro-N-ethyl-5-fluorobenzamide
CID 60664980
methyl 2-(4-chloro-3-fluoroanilino)prop-2-enoate
CID 70665556
2,4-dichloro-5-fluoro-N-[(2S)-1-methoxypropan-2-yl]benzamide
CID 30481632
3-(2,4-dichloro-5-fluorophenyl)-3-oxopropanoic acid
CID 67781401
methyl 2-(5-chloro-2-fluorophenyl)-2-oxoacetate
CID 116919136
2,4-dichloro-5-fluoro-N-pyridin-4-ylbenzamide
CID 27700283
sodium 3-(2,4-dichloro-5-fluorophenyl)-3-oxoprop-1-en-1-olate
CID 76951522

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;methyl 2-(2,4-dichloro-5-fluorobenzoyl)prop-2-enoate?
The IUPAC name of sodium;hydride;methyl 2-(2,4-dichloro-5-fluorobenzoyl)prop-2-enoate (CID 175204065) is sodium;hydride;methyl 2-(2,4-dichloro-5-fluorobenzoyl)prop-2-enoate.
What is the SMILES notation for sodium;hydride;methyl 2-(2,4-dichloro-5-fluorobenzoyl)prop-2-enoate?
The canonical SMILES for sodium;hydride;methyl 2-(2,4-dichloro-5-fluorobenzoyl)prop-2-enoate is C=C(C(=O)OC)C(=O)c1cc(F)c(Cl)cc1Cl.[H-].[Na+].
What is the InChIKey of sodium;hydride;methyl 2-(2,4-dichloro-5-fluorobenzoyl)prop-2-enoate?
The InChIKey is ZPVBINYMOZYAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl2FO3.Na.H/c1-5(11(16)17-2)10(15)6-3-9(14)8(13)4-7(6)12;;/h3-4H,1H2,2H3;;/q;+1;-1.
What are the key properties of sodium;hydride;methyl 2-(2,4-dichloro-5-fluorobenzoyl)prop-2-enoate?
sodium;hydride;methyl 2-(2,4-dichloro-5-fluorobenzoyl)prop-2-enoate has a molecular weight of 301.08 g/mol, XLogP of 0.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;methyl 2-(2,4-dichloro-5-fluorobenzoyl)prop-2-enoate is sourced from PubChem (CID 175204065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).