methyl 4-(3,4,5-trichlorophenyl)but-3-enoate

C11H9Cl3O2 — CID 170500693

IUPACmethyl 4-(3,4,5-trichlorophenyl)but-3-enoate
SMILESCOC(=O)CC=Cc1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C11H9Cl3O2/c1-16-10(15)4-2-3-7-5-8(12)11(14)9(13)6-7/h2-3,5-6H,4H2,1H3
InChIKeyXMKPHGJYXMPZCS-UHFFFAOYSA-N
MW279.55 g/mol
LogP4.22
Rot. Bonds3

About methyl 4-(3,4,5-trichlorophenyl)but-3-enoate

methyl 4-(3,4,5-trichlorophenyl)but-3-enoate (PubChem CID 170500693) has the molecular formula C11H9Cl3O2 and a molecular weight of 279.55 g/mol. Its IUPAC name is methyl 4-(3,4,5-trichlorophenyl)but-3-enoate.

Molecular Properties

Compound Namemethyl 4-(3,4,5-trichlorophenyl)but-3-enoate
PubChem CID170500693
Molecular FormulaC11H9Cl3O2
Molecular Weight279.55 g/mol
Exact Mass277.97
IUPAC Namemethyl 4-(3,4,5-trichlorophenyl)but-3-enoate
SMILESCOC(=O)CC=Cc1cc(Cl)c(Cl)c(Cl)c1
InChIInChI=1S/C11H9Cl3O2/c1-16-10(15)4-2-3-7-5-8(12)11(14)9(13)6-7/h2-3,5-6H,4H2,1H3
InChIKeyXMKPHGJYXMPZCS-UHFFFAOYSA-N
XLogP4.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.55
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,4,5-trichlorophenyl)but-3-enoate?
The IUPAC name of methyl 4-(3,4,5-trichlorophenyl)but-3-enoate (CID 170500693) is methyl 4-(3,4,5-trichlorophenyl)but-3-enoate.
What is the SMILES notation for methyl 4-(3,4,5-trichlorophenyl)but-3-enoate?
The canonical SMILES for methyl 4-(3,4,5-trichlorophenyl)but-3-enoate is COC(=O)CC=Cc1cc(Cl)c(Cl)c(Cl)c1.
What is the InChIKey of methyl 4-(3,4,5-trichlorophenyl)but-3-enoate?
The InChIKey is XMKPHGJYXMPZCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9Cl3O2/c1-16-10(15)4-2-3-7-5-8(12)11(14)9(13)6-7/h2-3,5-6H,4H2,1H3.
What are the key properties of methyl 4-(3,4,5-trichlorophenyl)but-3-enoate?
methyl 4-(3,4,5-trichlorophenyl)but-3-enoate has a molecular weight of 279.55 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,4,5-trichlorophenyl)but-3-enoate is sourced from PubChem (CID 170500693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).