(2,3,4,6-tetrachlorophenyl) 3-methylbut-2-enoate

C11H8Cl4O2 — CID 91698125

IUPAC(2,3,4,6-tetrachlorophenyl) 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)Oc1c(Cl)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C11H8Cl4O2/c1-5(2)3-8(16)17-11-7(13)4-6(12)9(14)10(11)15/h3-4H,1-2H3
InChIKeyKBXBZXPNUPCMKF-UHFFFAOYSA-N
MW314.00 g/mol
LogP5.17
Rot. Bonds2

About (2,3,4,6-tetrachlorophenyl) 3-methylbut-2-enoate

(2,3,4,6-tetrachlorophenyl) 3-methylbut-2-enoate (PubChem CID 91698125) has the molecular formula C11H8Cl4O2 and a molecular weight of 314.00 g/mol. Its IUPAC name is (2,3,4,6-tetrachlorophenyl) 3-methylbut-2-enoate.

Molecular Properties

Compound Name(2,3,4,6-tetrachlorophenyl) 3-methylbut-2-enoate
PubChem CID91698125
Molecular FormulaC11H8Cl4O2
Molecular Weight314.00 g/mol
Exact Mass311.93
IUPAC Name(2,3,4,6-tetrachlorophenyl) 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)Oc1c(Cl)cc(Cl)c(Cl)c1Cl
InChIInChI=1S/C11H8Cl4O2/c1-5(2)3-8(16)17-11-7(13)4-6(12)9(14)10(11)15/h3-4H,1-2H3
InChIKeyKBXBZXPNUPCMKF-UHFFFAOYSA-N
XLogP5.17
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.00
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,3,4,6-tetrachlorophenyl) 3-methylbut-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,3,4,6-tetrachlorophenyl) 3-methylbut-2-enoate?
The IUPAC name of (2,3,4,6-tetrachlorophenyl) 3-methylbut-2-enoate (CID 91698125) is (2,3,4,6-tetrachlorophenyl) 3-methylbut-2-enoate.
What is the SMILES notation for (2,3,4,6-tetrachlorophenyl) 3-methylbut-2-enoate?
The canonical SMILES for (2,3,4,6-tetrachlorophenyl) 3-methylbut-2-enoate is CC(C)=CC(=O)Oc1c(Cl)cc(Cl)c(Cl)c1Cl.
What is the InChIKey of (2,3,4,6-tetrachlorophenyl) 3-methylbut-2-enoate?
The InChIKey is KBXBZXPNUPCMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl4O2/c1-5(2)3-8(16)17-11-7(13)4-6(12)9(14)10(11)15/h3-4H,1-2H3.
What are the key properties of (2,3,4,6-tetrachlorophenyl) 3-methylbut-2-enoate?
(2,3,4,6-tetrachlorophenyl) 3-methylbut-2-enoate has a molecular weight of 314.00 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,6-tetrachlorophenyl) 3-methylbut-2-enoate is sourced from PubChem (CID 91698125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).