(3,4-dichlorophenyl) 3-methylbut-2-enoate

C11H10Cl2O2 — CID 532360

IUPAC(3,4-dichlorophenyl) 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H10Cl2O2/c1-7(2)5-11(14)15-8-3-4-9(12)10(13)6-8/h3-6H,1-2H3
InChIKeyZFPKWERGBZSOTQ-UHFFFAOYSA-N
MW245.10 g/mol
LogP3.87
Rot. Bonds2

About (3,4-dichlorophenyl) 3-methylbut-2-enoate

(3,4-dichlorophenyl) 3-methylbut-2-enoate (PubChem CID 532360) has the molecular formula C11H10Cl2O2 and a molecular weight of 245.10 g/mol. Its IUPAC name is (3,4-dichlorophenyl) 3-methylbut-2-enoate.

Molecular Properties

Compound Name(3,4-dichlorophenyl) 3-methylbut-2-enoate
PubChem CID532360
Molecular FormulaC11H10Cl2O2
Molecular Weight245.10 g/mol
Exact Mass244.01
IUPAC Name(3,4-dichlorophenyl) 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)Oc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H10Cl2O2/c1-7(2)5-11(14)15-8-3-4-9(12)10(13)6-8/h3-6H,1-2H3
InChIKeyZFPKWERGBZSOTQ-UHFFFAOYSA-N
XLogP3.87
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.10
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3,4-dichlorophenyl) (E)-but-2-enoate
CID 12664415
4-O-(3,4-dichlorophenyl) 1-O-propyl (E)-but-2-enedioate
CID 91717008
(3,4-dichlorophenyl) 2-chloroacetate
CID 532462
(3,4-dichlorophenyl) (E)-3-(3-chlorophenyl)prop-2-enoate
CID 7959568
(3,4-dichlorophenyl) 2-amino-2-methylpropanoate
CID 90947932
(2,3,4,6-tetrachlorophenyl) 3-methylbut-2-enoate
CID 91698125
[2-(3,4-dichloroanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 2567111
(4-chloro-3-hydroxyphenyl) acetate
CID 11052361
[4-(3,4-dichlorobenzoyl)phenyl] acetate
CID 24723041
1-(3,4-dichlorophenyl)-4-methylpent-3-en-2-one
CID 79190694
(3,4-dichlorophenyl) N-(cyanomethyl)carbamate
CID 116819787
(3,4-dichlorophenyl) 2-methylpentanoate
CID 91695915

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl) 3-methylbut-2-enoate?
The IUPAC name of (3,4-dichlorophenyl) 3-methylbut-2-enoate (CID 532360) is (3,4-dichlorophenyl) 3-methylbut-2-enoate.
What is the SMILES notation for (3,4-dichlorophenyl) 3-methylbut-2-enoate?
The canonical SMILES for (3,4-dichlorophenyl) 3-methylbut-2-enoate is CC(C)=CC(=O)Oc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3,4-dichlorophenyl) 3-methylbut-2-enoate?
The InChIKey is ZFPKWERGBZSOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2O2/c1-7(2)5-11(14)15-8-3-4-9(12)10(13)6-8/h3-6H,1-2H3.
What are the key properties of (3,4-dichlorophenyl) 3-methylbut-2-enoate?
(3,4-dichlorophenyl) 3-methylbut-2-enoate has a molecular weight of 245.10 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl) 3-methylbut-2-enoate is sourced from PubChem (CID 532360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).