ethyl (E)-4-(4,7-dichloro-2,3-dioxoindol-1-yl)but-2-enoate

C14H11Cl2NO4 — CID 106988580

IUPACethyl (E)-4-(4,7-dichloro-2,3-dioxoindol-1-yl)but-2-enoate
SMILESCCOC(=O)/C=C/CN1C(=O)C(=O)c2c(Cl)ccc(Cl)c21
InChIInChI=1S/C14H11Cl2NO4/c1-2-21-10(18)4-3-7-17-12-9(16)6-5-8(15)11(12)13(19)14(17)20/h3-6H,2,7H2,1H3/b4-3+
InChIKeyNRSJLWTXCNNFAD-ONEGZZNKSA-N
MW328.15 g/mol
LogP2.64
Rot. Bonds4

About ethyl (E)-4-(4,7-dichloro-2,3-dioxoindol-1-yl)but-2-enoate

ethyl (E)-4-(4,7-dichloro-2,3-dioxoindol-1-yl)but-2-enoate (PubChem CID 106988580) has the molecular formula C14H11Cl2NO4 and a molecular weight of 328.15 g/mol. Its IUPAC name is ethyl (E)-4-(4,7-dichloro-2,3-dioxoindol-1-yl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(4,7-dichloro-2,3-dioxoindol-1-yl)but-2-enoate
PubChem CID106988580
Molecular FormulaC14H11Cl2NO4
Molecular Weight328.15 g/mol
Exact Mass327.01
IUPAC Nameethyl (E)-4-(4,7-dichloro-2,3-dioxoindol-1-yl)but-2-enoate
SMILESCCOC(=O)/C=C/CN1C(=O)C(=O)c2c(Cl)ccc(Cl)c21
InChIInChI=1S/C14H11Cl2NO4/c1-2-21-10(18)4-3-7-17-12-9(16)6-5-8(15)11(12)13(19)14(17)20/h3-6H,2,7H2,1H3/b4-3+
InChIKeyNRSJLWTXCNNFAD-ONEGZZNKSA-N
XLogP2.64
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.15
LogP ≤ 52.64
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'}

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Related Compounds

4,7-dichloro-1-(3-methylbut-2-enyl)indole-2,3-dione
CID 106988651
ethyl (E)-4-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)but-2-enoate
CID 80546228
propan-2-yl 2-(4,7-dichloro-2,3-dioxoindol-1-yl)acetate
CID 106988552
4,7-dichloro-1-(5-hydroxypentyl)indole-2,3-dione
CID 106988649
methyl 4-(4-chloro-7-fluoro-2,3-dioxoindol-1-yl)-2-methylbut-2-enoate
CID 77074373
4,7-dichloro-1-(2-methylsulfonylethyl)indole-2,3-dione
CID 106988843
2-(4,7-dichloro-2,3-dioxoindol-1-yl)-N-(2-methylpropyl)acetamide
CID 106988780
4,7-dichloro-1-[2-(methylaminomethyl)prop-2-enyl]indole-2,3-dione
CID 106989741
ethyl (E)-4-(2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-1-yl)but-2-enoate
CID 113391006
ethyl (E)-4-(2-oxoquinoxalin-1-yl)but-2-enoate
CID 80546059
ethyl (E)-4-(4-chloro-3-fluorophenoxy)but-2-enoate
CID 82706563
ethyl 4-chlorobut-2-enoate
CID 71354151

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(4,7-dichloro-2,3-dioxoindol-1-yl)but-2-enoate?
The IUPAC name of ethyl (E)-4-(4,7-dichloro-2,3-dioxoindol-1-yl)but-2-enoate (CID 106988580) is ethyl (E)-4-(4,7-dichloro-2,3-dioxoindol-1-yl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4-(4,7-dichloro-2,3-dioxoindol-1-yl)but-2-enoate?
The canonical SMILES for ethyl (E)-4-(4,7-dichloro-2,3-dioxoindol-1-yl)but-2-enoate is CCOC(=O)/C=C/CN1C(=O)C(=O)c2c(Cl)ccc(Cl)c21.
What is the InChIKey of ethyl (E)-4-(4,7-dichloro-2,3-dioxoindol-1-yl)but-2-enoate?
The InChIKey is NRSJLWTXCNNFAD-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H11Cl2NO4/c1-2-21-10(18)4-3-7-17-12-9(16)6-5-8(15)11(12)13(19)14(17)20/h3-6H,2,7H2,1H3/b4-3+.
What are the key properties of ethyl (E)-4-(4,7-dichloro-2,3-dioxoindol-1-yl)but-2-enoate?
ethyl (E)-4-(4,7-dichloro-2,3-dioxoindol-1-yl)but-2-enoate has a molecular weight of 328.15 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(4,7-dichloro-2,3-dioxoindol-1-yl)but-2-enoate is sourced from PubChem (CID 106988580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).