(3-methoxyphenyl)methyl 2,2-dichlorocyclopropane-1-carboxylate

C12H12Cl2O3 — CID 78790601

IUPAC(3-methoxyphenyl)methyl 2,2-dichlorocyclopropane-1-carboxylate
SMILESCOc1cccc(COC(=O)C2CC2(Cl)Cl)c1
InChIInChI=1S/C12H12Cl2O3/c1-16-9-4-2-3-8(5-9)7-17-11(15)10-6-12(10,13)14/h2-5,10H,6-7H2,1H3
InChIKeyPUVZKPAHNBNRAR-UHFFFAOYSA-N
MW275.13 g/mol
LogP2.93
Rot. Bonds4

About (3-methoxyphenyl)methyl 2,2-dichlorocyclopropane-1-carboxylate

(3-methoxyphenyl)methyl 2,2-dichlorocyclopropane-1-carboxylate (PubChem CID 78790601) has the molecular formula C12H12Cl2O3 and a molecular weight of 275.13 g/mol. Its IUPAC name is (3-methoxyphenyl)methyl 2,2-dichlorocyclopropane-1-carboxylate.

Molecular Properties

Compound Name(3-methoxyphenyl)methyl 2,2-dichlorocyclopropane-1-carboxylate
PubChem CID78790601
Molecular FormulaC12H12Cl2O3
Molecular Weight275.13 g/mol
Exact Mass274.02
IUPAC Name(3-methoxyphenyl)methyl 2,2-dichlorocyclopropane-1-carboxylate
SMILESCOc1cccc(COC(=O)C2CC2(Cl)Cl)c1
InChIInChI=1S/C12H12Cl2O3/c1-16-9-4-2-3-8(5-9)7-17-11(15)10-6-12(10,13)14/h2-5,10H,6-7H2,1H3
InChIKeyPUVZKPAHNBNRAR-UHFFFAOYSA-N
XLogP2.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.13
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2-dichloro-N-[2-(3-methoxyphenyl)ethyl]cyclopropane-1-carboxamide
CID 78879212
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CID 79525224
(3-methoxyphenyl)methyl (2R)-piperidine-2-carboxylate
CID 79034994
(3-methoxyphenyl)methyl (3S,4S)-4-methylpyrrolidine-3-carboxylate
CID 98541212
3-[(3-methoxyphenyl)methoxycarbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 21127827
(3-methoxy-4-propoxyphenyl)methyl 2,2-dichlorocyclopropane-1-carboxylate
CID 78840809
(3-methoxyphenyl)methyl 2-sulfanylacetate
CID 107018257
(3-methoxyphenyl)methyl 2-hydroxyprop-2-enoate
CID 174537082
(3-methoxyphenyl)methyl (Z)-2-methylbut-2-enoate
CID 91698333
(3-methoxyphenyl)methyl (2S)-2-amino-3-methylbutanoate
CID 61277798
(3-methoxyphenyl)methyl but-2-enoate
CID 75850831
(3-methoxyphenyl)methyl 2-amino-1-methylcyclohexane-1-carboxylate
CID 83216143

Frequently Asked Questions

What is the IUPAC name of (3-methoxyphenyl)methyl 2,2-dichlorocyclopropane-1-carboxylate?
The IUPAC name of (3-methoxyphenyl)methyl 2,2-dichlorocyclopropane-1-carboxylate (CID 78790601) is (3-methoxyphenyl)methyl 2,2-dichlorocyclopropane-1-carboxylate.
What is the SMILES notation for (3-methoxyphenyl)methyl 2,2-dichlorocyclopropane-1-carboxylate?
The canonical SMILES for (3-methoxyphenyl)methyl 2,2-dichlorocyclopropane-1-carboxylate is COc1cccc(COC(=O)C2CC2(Cl)Cl)c1.
What is the InChIKey of (3-methoxyphenyl)methyl 2,2-dichlorocyclopropane-1-carboxylate?
The InChIKey is PUVZKPAHNBNRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2O3/c1-16-9-4-2-3-8(5-9)7-17-11(15)10-6-12(10,13)14/h2-5,10H,6-7H2,1H3.
What are the key properties of (3-methoxyphenyl)methyl 2,2-dichlorocyclopropane-1-carboxylate?
(3-methoxyphenyl)methyl 2,2-dichlorocyclopropane-1-carboxylate has a molecular weight of 275.13 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxyphenyl)methyl 2,2-dichlorocyclopropane-1-carboxylate is sourced from PubChem (CID 78790601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).