(2-formylphenyl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C15H14Cl2O3 — CID 102428242

IUPAC(2-formylphenyl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C=C(Cl)Cl)C1C(=O)Oc1ccccc1C=O
InChIInChI=1S/C15H14Cl2O3/c1-15(2)10(7-12(16)17)13(15)14(19)20-11-6-4-3-5-9(11)8-18/h3-8,10,13H,1-2H3
InChIKeyNGLOMCBZLGFDLN-UHFFFAOYSA-N
MW313.18 g/mol
LogP4.00
Rot. Bonds4

About (2-formylphenyl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate

(2-formylphenyl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 102428242) has the molecular formula C15H14Cl2O3 and a molecular weight of 313.18 g/mol. Its IUPAC name is (2-formylphenyl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name(2-formylphenyl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID102428242
Molecular FormulaC15H14Cl2O3
Molecular Weight313.18 g/mol
Exact Mass312.03
IUPAC Name(2-formylphenyl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C=C(Cl)Cl)C1C(=O)Oc1ccccc1C=O
InChIInChI=1S/C15H14Cl2O3/c1-15(2)10(7-12(16)17)13(15)14(19)20-11-6-4-3-5-9(11)8-18/h3-8,10,13H,1-2H3
InChIKeyNGLOMCBZLGFDLN-UHFFFAOYSA-N
XLogP4.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cis-naphthalen-1-yl (1S,3R)-3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 27210138
3-(2,2-diphenylethenyl)-2,2-dimethylcyclopropane-1-carbonyl chloride
CID 57302576
(3-benzylphenyl)methyl 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 12944761
(2-bromo-3-pyridinyl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate
CID 47391722
trans-ethyl (1R,3R)-3-[(Z)-2-chloro-2-phenylethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 12881554
cis-(1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethyl-N-phenylcyclopropane-1-carboxamide
CID 677691
trans-[2-oxo-1,2-bis(3-phenoxyphenyl)ethyl] (1S,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 169436797
[2-(2-formylbenzoyl)phenyl] cyclopropanecarboxylate
CID 123439268
cis-[(3-benzoylphenyl)-cyanomethyl] (1R,3S)-3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 54005947
(2-bromo-9H-fluoren-9-yl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 134119589
methyl 3-[2-chloro-2-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]ethenyl]-2,2-dimethylcyclopropane-1-carboxylate
CID 54485889
cis-(1S,3R)-3-(2,2-dichloroethenyl)-N-[(1R)-1-(4-fluoroanilino)-2-oxo-2-phenylethyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 34306428

Frequently Asked Questions

What is the IUPAC name of (2-formylphenyl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of (2-formylphenyl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 102428242) is (2-formylphenyl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for (2-formylphenyl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for (2-formylphenyl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)C(C=C(Cl)Cl)C1C(=O)Oc1ccccc1C=O.
What is the InChIKey of (2-formylphenyl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is NGLOMCBZLGFDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2O3/c1-15(2)10(7-12(16)17)13(15)14(19)20-11-6-4-3-5-9(11)8-18/h3-8,10,13H,1-2H3.
What are the key properties of (2-formylphenyl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
(2-formylphenyl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 313.18 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-formylphenyl) 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 102428242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).