ethyl 1-[2-(4-bromo-2-methylphenyl)acetyl]oxycyclohexane-1-carboxylate

C18H23BrO4 — CID 59159690

IUPACethyl 1-[2-(4-bromo-2-methylphenyl)acetyl]oxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1(OC(=O)Cc2ccc(Br)cc2C)CCCCC1
InChIInChI=1S/C18H23BrO4/c1-3-22-17(21)18(9-5-4-6-10-18)23-16(20)12-14-7-8-15(19)11-13(14)2/h7-8,11H,3-6,9-10,12H2,1-2H3
InChIKeyXECRJGUPZQQTDN-UHFFFAOYSA-N
MW383.28 g/mol
LogP4.11
Rot. Bonds5

About ethyl 1-[2-(4-bromo-2-methylphenyl)acetyl]oxycyclohexane-1-carboxylate

ethyl 1-[2-(4-bromo-2-methylphenyl)acetyl]oxycyclohexane-1-carboxylate (PubChem CID 59159690) has the molecular formula C18H23BrO4 and a molecular weight of 383.28 g/mol. Its IUPAC name is ethyl 1-[2-(4-bromo-2-methylphenyl)acetyl]oxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4-bromo-2-methylphenyl)acetyl]oxycyclohexane-1-carboxylate
PubChem CID59159690
Molecular FormulaC18H23BrO4
Molecular Weight383.28 g/mol
Exact Mass382.08
IUPAC Nameethyl 1-[2-(4-bromo-2-methylphenyl)acetyl]oxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1(OC(=O)Cc2ccc(Br)cc2C)CCCCC1
InChIInChI=1S/C18H23BrO4/c1-3-22-17(21)18(9-5-4-6-10-18)23-16(20)12-14-7-8-15(19)11-13(14)2/h7-8,11H,3-6,9-10,12H2,1-2H3
InChIKeyXECRJGUPZQQTDN-UHFFFAOYSA-N
XLogP4.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.28
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4-bromo-2-methylphenyl)acetyl]oxycyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-[2-(4-bromo-2-methylphenyl)acetyl]oxycyclohexane-1-carboxylate (CID 59159690) is ethyl 1-[2-(4-bromo-2-methylphenyl)acetyl]oxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4-bromo-2-methylphenyl)acetyl]oxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-[2-(4-bromo-2-methylphenyl)acetyl]oxycyclohexane-1-carboxylate is CCOC(=O)C1(OC(=O)Cc2ccc(Br)cc2C)CCCCC1.
What is the InChIKey of ethyl 1-[2-(4-bromo-2-methylphenyl)acetyl]oxycyclohexane-1-carboxylate?
The InChIKey is XECRJGUPZQQTDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrO4/c1-3-22-17(21)18(9-5-4-6-10-18)23-16(20)12-14-7-8-15(19)11-13(14)2/h7-8,11H,3-6,9-10,12H2,1-2H3.
What are the key properties of ethyl 1-[2-(4-bromo-2-methylphenyl)acetyl]oxycyclohexane-1-carboxylate?
ethyl 1-[2-(4-bromo-2-methylphenyl)acetyl]oxycyclohexane-1-carboxylate has a molecular weight of 383.28 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4-bromo-2-methylphenyl)acetyl]oxycyclohexane-1-carboxylate is sourced from PubChem (CID 59159690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).