methyl 2-[(2-bromo-4-methoxyphenyl)methyl]-1-methyl-3-oxocyclohexane-1-carboxylate

C17H21BrO4 — CID 10044571

IUPACmethyl 2-[(2-bromo-4-methoxyphenyl)methyl]-1-methyl-3-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1(C)CCCC(=O)C1Cc1ccc(OC)cc1Br
InChIInChI=1S/C17H21BrO4/c1-17(16(20)22-3)8-4-5-15(19)13(17)9-11-6-7-12(21-2)10-14(11)18/h6-7,10,13H,4-5,8-9H2,1-3H3
InChIKeyBDWWVRCWCCQAFX-UHFFFAOYSA-N
MW369.26 g/mol
LogP3.55
Rot. Bonds4

About methyl 2-[(2-bromo-4-methoxyphenyl)methyl]-1-methyl-3-oxocyclohexane-1-carboxylate

methyl 2-[(2-bromo-4-methoxyphenyl)methyl]-1-methyl-3-oxocyclohexane-1-carboxylate (PubChem CID 10044571) has the molecular formula C17H21BrO4 and a molecular weight of 369.26 g/mol. Its IUPAC name is methyl 2-[(2-bromo-4-methoxyphenyl)methyl]-1-methyl-3-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(2-bromo-4-methoxyphenyl)methyl]-1-methyl-3-oxocyclohexane-1-carboxylate
PubChem CID10044571
Molecular FormulaC17H21BrO4
Molecular Weight369.26 g/mol
Exact Mass368.06
IUPAC Namemethyl 2-[(2-bromo-4-methoxyphenyl)methyl]-1-methyl-3-oxocyclohexane-1-carboxylate
SMILESCOC(=O)C1(C)CCCC(=O)C1Cc1ccc(OC)cc1Br
InChIInChI=1S/C17H21BrO4/c1-17(16(20)22-3)8-4-5-15(19)13(17)9-11-6-7-12(21-2)10-14(11)18/h6-7,10,13H,4-5,8-9H2,1-3H3
InChIKeyBDWWVRCWCCQAFX-UHFFFAOYSA-N
XLogP3.55
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cis-methyl (1R,2R)-2-[2-(2-bromo-5-methoxyphenyl)ethyl]-1-methyl-3-methylidenecyclohexane-1-carboxylate
CID 10786066
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CID 10358807
methyl (1R,10aR)-7-methoxy-1,4a-dimethyl-9-oxo-3,4,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 44726313
2-bromo-1-ethyl-4-methoxybenzene
CID 59138196
(3R)-3-[2-(2-bromo-4-methoxyphenyl)ethyl]-4,4-dimethylcyclohexan-1-one
CID 146167128
(5S)-5-[(2-bromo-4-methoxyphenyl)methyl]-1-methyl-3-methylidenepyrrolidin-2-one
CID 11551337
3-[(2-bromo-5-methoxyphenyl)methyl]-3-methylcyclopentan-1-one
CID 116538441
2-amino-N-(2-bromo-5-methoxyphenyl)-1-methylcyclopentane-1-carboxamide
CID 82768541
2-(2-bromo-5-methoxyphenyl)-1-(1-hydroxycyclohexyl)ethanone
CID 103449739
1-(1-aminocyclohexyl)-2-(2-bromo-5-methoxyphenyl)ethanone
CID 116550607
methyl (1S,2R,3S)-2-benzyl-3-(4-methoxyphenyl)-1-methylcyclohexane-1-carboxylate
CID 10641738
methyl 1-[[2-(4-methoxy-2-methylphenyl)acetyl]amino]cyclooctane-1-carboxylate
CID 54486368

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-bromo-4-methoxyphenyl)methyl]-1-methyl-3-oxocyclohexane-1-carboxylate?
The IUPAC name of methyl 2-[(2-bromo-4-methoxyphenyl)methyl]-1-methyl-3-oxocyclohexane-1-carboxylate (CID 10044571) is methyl 2-[(2-bromo-4-methoxyphenyl)methyl]-1-methyl-3-oxocyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2-[(2-bromo-4-methoxyphenyl)methyl]-1-methyl-3-oxocyclohexane-1-carboxylate?
The canonical SMILES for methyl 2-[(2-bromo-4-methoxyphenyl)methyl]-1-methyl-3-oxocyclohexane-1-carboxylate is COC(=O)C1(C)CCCC(=O)C1Cc1ccc(OC)cc1Br.
What is the InChIKey of methyl 2-[(2-bromo-4-methoxyphenyl)methyl]-1-methyl-3-oxocyclohexane-1-carboxylate?
The InChIKey is BDWWVRCWCCQAFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrO4/c1-17(16(20)22-3)8-4-5-15(19)13(17)9-11-6-7-12(21-2)10-14(11)18/h6-7,10,13H,4-5,8-9H2,1-3H3.
What are the key properties of methyl 2-[(2-bromo-4-methoxyphenyl)methyl]-1-methyl-3-oxocyclohexane-1-carboxylate?
methyl 2-[(2-bromo-4-methoxyphenyl)methyl]-1-methyl-3-oxocyclohexane-1-carboxylate has a molecular weight of 369.26 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-bromo-4-methoxyphenyl)methyl]-1-methyl-3-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 10044571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).