(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'}

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Related Compounds

bis(2,3,4,6-tetrachlorophenyl) (E)-but-2-enedioate
CID 91742133
(3,4-dichlorophenyl) 3-methylbut-2-enoate
CID 532360
1-O-pentyl 4-O-(2,3,4,6-tetrachlorophenyl) (E)-but-2-enedioate
CID 91725240
(2,3,4,6-tetrachlorophenyl) 3-methylbutanoate
CID 91698591
(3-chlorophenyl) 3-methylbut-2-enoate
CID 12733013
[2-[(2-acetyloxy-3,5,6-trichlorophenyl)methyl]-3,4,6-trichlorophenyl] acetate
CID 95559504
(2,3,4,6-tetrachlorophenyl) furan-2-carboxylate
CID 91700579
(2,4-diacetyloxy-3,5-dichlorophenyl) acetate
CID 100914001
[3,5-dimethyl-4-(3-methylbut-2-enoyloxy)phenyl]-diphenylsulfanium
CID 171591123
1-O-pentyl 4-O-(2,3,4,6-tetrachlorophenyl) butanedioate
CID 91701439
1,2,3,5-tetrachloro-4-(2,3,5,6-tetrachlorophenoxy)benzene
CID 14178031
(4-hydroxy-2,3-dimethylphenyl) 3-methylbut-2-enoate
CID 558246

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).