methyl 4-(4-chloro-7-fluoro-2,3-dioxoindol-1-yl)-2-methylbut-2-enoate

C14H11ClFNO4 — CID 77074373

IUPACmethyl 4-(4-chloro-7-fluoro-2,3-dioxoindol-1-yl)-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCN1C(=O)C(=O)c2c(Cl)ccc(F)c21
InChIInChI=1S/C14H11ClFNO4/c1-7(14(20)21-2)5-6-17-11-9(16)4-3-8(15)10(11)12(18)13(17)19/h3-5H,6H2,1-2H3
InChIKeyVTULDXNSNZSCNV-UHFFFAOYSA-N
MW311.70 g/mol
LogP2.13
Rot. Bonds3

About methyl 4-(4-chloro-7-fluoro-2,3-dioxoindol-1-yl)-2-methylbut-2-enoate

methyl 4-(4-chloro-7-fluoro-2,3-dioxoindol-1-yl)-2-methylbut-2-enoate (PubChem CID 77074373) has the molecular formula C14H11ClFNO4 and a molecular weight of 311.70 g/mol. Its IUPAC name is methyl 4-(4-chloro-7-fluoro-2,3-dioxoindol-1-yl)-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(4-chloro-7-fluoro-2,3-dioxoindol-1-yl)-2-methylbut-2-enoate
PubChem CID77074373
Molecular FormulaC14H11ClFNO4
Molecular Weight311.70 g/mol
Exact Mass311.04
IUPAC Namemethyl 4-(4-chloro-7-fluoro-2,3-dioxoindol-1-yl)-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCN1C(=O)C(=O)c2c(Cl)ccc(F)c21
InChIInChI=1S/C14H11ClFNO4/c1-7(14(20)21-2)5-6-17-11-9(16)4-3-8(15)10(11)12(18)13(17)19/h3-5H,6H2,1-2H3
InChIKeyVTULDXNSNZSCNV-UHFFFAOYSA-N
XLogP2.13
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.70
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl 4-(4-chloro-7-fluoro-2,3-dioxoindol-1-yl)-2-methylbut-2-enoate with MolForge

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Related Compounds

4-chloro-7-fluoro-1-(3-methoxy-2-oxopropyl)indole-2,3-dione
CID 107507737
4,7-dichloro-1-(3-methylbut-2-enyl)indole-2,3-dione
CID 106988651
3-(4-chloro-7-fluoro-2,3-dioxoindol-1-yl)-2,2-dimethylpropanoic acid
CID 79629370
4-chloro-7-fluoro-1-(2-methylpropyl)indole-2,3-dione
CID 61359084
1-butyl-4-chloro-7-fluoroindole-2,3-dione
CID 61358887
N-butan-2-yl-2-(4-chloro-7-fluoro-2,3-dioxoindol-1-yl)acetamide
CID 61360256
1-[2-(bromomethyl)butyl]-4-chloro-7-fluoroindole-2,3-dione
CID 64995254
4-chloro-1-(2,3-dihydroxypropyl)-7-fluoroindole-2,3-dione
CID 82851176
1-(2-butoxyethyl)-4-chloro-7-fluoroindole-2,3-dione
CID 61483159
1-[[1-(bromomethyl)cyclopropyl]methyl]-4-chloro-7-fluoroindole-2,3-dione
CID 65008149
methyl 2-methyl-4-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)but-2-enoate
CID 77074365
4-chloro-7-fluoro-1-(2-pyrrolidin-1-ylethyl)indole-2,3-dione
CID 61358305

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chloro-7-fluoro-2,3-dioxoindol-1-yl)-2-methylbut-2-enoate?
The IUPAC name of methyl 4-(4-chloro-7-fluoro-2,3-dioxoindol-1-yl)-2-methylbut-2-enoate (CID 77074373) is methyl 4-(4-chloro-7-fluoro-2,3-dioxoindol-1-yl)-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-(4-chloro-7-fluoro-2,3-dioxoindol-1-yl)-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-(4-chloro-7-fluoro-2,3-dioxoindol-1-yl)-2-methylbut-2-enoate is COC(=O)C(C)=CCN1C(=O)C(=O)c2c(Cl)ccc(F)c21.
What is the InChIKey of methyl 4-(4-chloro-7-fluoro-2,3-dioxoindol-1-yl)-2-methylbut-2-enoate?
The InChIKey is VTULDXNSNZSCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFNO4/c1-7(14(20)21-2)5-6-17-11-9(16)4-3-8(15)10(11)12(18)13(17)19/h3-5H,6H2,1-2H3.
What are the key properties of methyl 4-(4-chloro-7-fluoro-2,3-dioxoindol-1-yl)-2-methylbut-2-enoate?
methyl 4-(4-chloro-7-fluoro-2,3-dioxoindol-1-yl)-2-methylbut-2-enoate has a molecular weight of 311.70 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chloro-7-fluoro-2,3-dioxoindol-1-yl)-2-methylbut-2-enoate is sourced from PubChem (CID 77074373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).