methyl 2-[(4-bromophenyl)methoxymethyl]-3-methylcyclopropane-1-carboxylate

C14H17BrO3 — CID 139988330

IUPACmethyl 2-[(4-bromophenyl)methoxymethyl]-3-methylcyclopropane-1-carboxylate
SMILESCOC(=O)C1C(C)C1COCc1ccc(Br)cc1
InChIInChI=1S/C14H17BrO3/c1-9-12(13(9)14(16)17-2)8-18-7-10-3-5-11(15)6-4-10/h3-6,9,12-13H,7-8H2,1-2H3
InChIKeyQTMNKLIQXDGBJF-UHFFFAOYSA-N
MW313.19 g/mol
LogP3.02
Rot. Bonds5

About methyl 2-[(4-bromophenyl)methoxymethyl]-3-methylcyclopropane-1-carboxylate

methyl 2-[(4-bromophenyl)methoxymethyl]-3-methylcyclopropane-1-carboxylate (PubChem CID 139988330) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is methyl 2-[(4-bromophenyl)methoxymethyl]-3-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-bromophenyl)methoxymethyl]-3-methylcyclopropane-1-carboxylate
PubChem CID139988330
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Namemethyl 2-[(4-bromophenyl)methoxymethyl]-3-methylcyclopropane-1-carboxylate
SMILESCOC(=O)C1C(C)C1COCc1ccc(Br)cc1
InChIInChI=1S/C14H17BrO3/c1-9-12(13(9)14(16)17-2)8-18-7-10-3-5-11(15)6-4-10/h3-6,9,12-13H,7-8H2,1-2H3
InChIKeyQTMNKLIQXDGBJF-UHFFFAOYSA-N
XLogP3.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2,6-ditert-butyl-4-methylphenyl) 2-[(4-bromophenyl)methoxymethyl]-3-methylcyclopropane-1-carboxylate
CID 139988322
(Z)-4-[(4-bromophenyl)methoxy]-2-methylbut-2-enoic acid
CID 82827868
2-[4-[(4-bromophenyl)methoxymethyl]phenyl]acetic acid
CID 105345019
2-[(4-bromophenyl)methoxy]acetamide
CID 82831352
methyl 5-[(4-methoxyphenyl)methoxymethyl]-1-methyl-2,3,3a,4,5,7a-hexahydro-1H-indene-4-carboxylate
CID 102442352
bis[(4-bromophenyl)methyl] butanedioate
CID 91729053
hydrazinyl 3-[(4-bromophenyl)methoxy]propanoate
CID 82826216
methyl (2S,3R)-3-(phenylmethoxymethyl)oxirane-2-carboxylate
CID 101113540
methyl (2R)-2-[(4-bromophenyl)methoxy]propanoate
CID 103338168
diethyl (1R,2S,3S,4S)-3-(diethylamino)-4-[(4-methoxyphenyl)methoxymethyl]cyclobutane-1,2-dicarboxylate
CID 135004849
(1R)-1-[(2S,3R)-3-[(4-bromophenyl)methoxymethyl]oxiran-2-yl]ethanol
CID 10869903
1-bromo-4-(3,3-dimethylbutoxymethyl)benzene
CID 66225376

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromophenyl)methoxymethyl]-3-methylcyclopropane-1-carboxylate?
The IUPAC name of methyl 2-[(4-bromophenyl)methoxymethyl]-3-methylcyclopropane-1-carboxylate (CID 139988330) is methyl 2-[(4-bromophenyl)methoxymethyl]-3-methylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl 2-[(4-bromophenyl)methoxymethyl]-3-methylcyclopropane-1-carboxylate?
The canonical SMILES for methyl 2-[(4-bromophenyl)methoxymethyl]-3-methylcyclopropane-1-carboxylate is COC(=O)C1C(C)C1COCc1ccc(Br)cc1.
What is the InChIKey of methyl 2-[(4-bromophenyl)methoxymethyl]-3-methylcyclopropane-1-carboxylate?
The InChIKey is QTMNKLIQXDGBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrO3/c1-9-12(13(9)14(16)17-2)8-18-7-10-3-5-11(15)6-4-10/h3-6,9,12-13H,7-8H2,1-2H3.
What are the key properties of methyl 2-[(4-bromophenyl)methoxymethyl]-3-methylcyclopropane-1-carboxylate?
methyl 2-[(4-bromophenyl)methoxymethyl]-3-methylcyclopropane-1-carboxylate has a molecular weight of 313.19 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromophenyl)methoxymethyl]-3-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 139988330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).