phenyl 3,3-dichloro-2-methylidenebutanoate

C11H10Cl2O2 — CID 19901659

IUPACphenyl 3,3-dichloro-2-methylidenebutanoate
SMILESC=C(C(=O)Oc1ccccc1)C(C)(Cl)Cl
InChIInChI=1S/C11H10Cl2O2/c1-8(11(2,12)13)10(14)15-9-6-4-3-5-7-9/h3-7H,1H2,2H3
InChIKeySAKMRNVUKFCGDH-UHFFFAOYSA-N
MW245.10 g/mol
LogP3.34
Rot. Bonds3

About phenyl 3,3-dichloro-2-methylidenebutanoate

phenyl 3,3-dichloro-2-methylidenebutanoate (PubChem CID 19901659) has the molecular formula C11H10Cl2O2 and a molecular weight of 245.10 g/mol. Its IUPAC name is phenyl 3,3-dichloro-2-methylidenebutanoate.

Molecular Properties

Compound Namephenyl 3,3-dichloro-2-methylidenebutanoate
PubChem CID19901659
Molecular FormulaC11H10Cl2O2
Molecular Weight245.10 g/mol
Exact Mass244.01
IUPAC Namephenyl 3,3-dichloro-2-methylidenebutanoate
SMILESC=C(C(=O)Oc1ccccc1)C(C)(Cl)Cl
InChIInChI=1S/C11H10Cl2O2/c1-8(11(2,12)13)10(14)15-9-6-4-3-5-7-9/h3-7H,1H2,2H3
InChIKeySAKMRNVUKFCGDH-UHFFFAOYSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.10
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

phenyl 2-(trifluoromethyl)prop-2-enoate
CID 11413270
diphenyl oxalate;ethane
CID 162013592
phenyl 2-phenoxyprop-2-enoate
CID 141223374
2-methylprop-2-enoic acid;phenyl 2-methylprop-2-enoate
CID 69302463
phenyl 2-iodoprop-2-enoate
CID 71551534
phenyl 2-fluoro-3,3-dimethylbutanoate
CID 139826816
CID 91296583
CID 91296583
2-O-chloro 1-O-phenyl oxalate
CID 54251565
carbonochloridic acid;phenyl 2,2-dimethylpropanoate
CID 174754992
(3-methylphenyl) 3,3-dimethyl-2-methylidenebutanoate
CID 139998257
phenyl 2-(3-oxo-3-phenoxyprop-1-en-2-yl)iminopropanoate
CID 129228349
phenyl 2,3-dioxobutanoate
CID 125499632

Frequently Asked Questions

What is the IUPAC name of phenyl 3,3-dichloro-2-methylidenebutanoate?
The IUPAC name of phenyl 3,3-dichloro-2-methylidenebutanoate (CID 19901659) is phenyl 3,3-dichloro-2-methylidenebutanoate.
What is the SMILES notation for phenyl 3,3-dichloro-2-methylidenebutanoate?
The canonical SMILES for phenyl 3,3-dichloro-2-methylidenebutanoate is C=C(C(=O)Oc1ccccc1)C(C)(Cl)Cl.
What is the InChIKey of phenyl 3,3-dichloro-2-methylidenebutanoate?
The InChIKey is SAKMRNVUKFCGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2O2/c1-8(11(2,12)13)10(14)15-9-6-4-3-5-7-9/h3-7H,1H2,2H3.
What are the key properties of phenyl 3,3-dichloro-2-methylidenebutanoate?
phenyl 3,3-dichloro-2-methylidenebutanoate has a molecular weight of 245.10 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 3,3-dichloro-2-methylidenebutanoate is sourced from PubChem (CID 19901659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).