ethyl 1-[2-(2-bromo-4,6-dimethylphenyl)acetyl]oxycyclohexane-1-carboxylate

C19H25BrO4 — CID 22889385

IUPACethyl 1-[2-(2-bromo-4,6-dimethylphenyl)acetyl]oxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1(OC(=O)Cc2c(C)cc(C)cc2Br)CCCCC1
InChIInChI=1S/C19H25BrO4/c1-4-23-18(22)19(8-6-5-7-9-19)24-17(21)12-15-14(3)10-13(2)11-16(15)20/h10-11H,4-9,12H2,1-3H3
InChIKeyAPIPNASQVOCXFS-UHFFFAOYSA-N
MW397.31 g/mol
LogP4.42
Rot. Bonds5

About ethyl 1-[2-(2-bromo-4,6-dimethylphenyl)acetyl]oxycyclohexane-1-carboxylate

ethyl 1-[2-(2-bromo-4,6-dimethylphenyl)acetyl]oxycyclohexane-1-carboxylate (PubChem CID 22889385) has the molecular formula C19H25BrO4 and a molecular weight of 397.31 g/mol. Its IUPAC name is ethyl 1-[2-(2-bromo-4,6-dimethylphenyl)acetyl]oxycyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(2-bromo-4,6-dimethylphenyl)acetyl]oxycyclohexane-1-carboxylate
PubChem CID22889385
Molecular FormulaC19H25BrO4
Molecular Weight397.31 g/mol
Exact Mass396.09
IUPAC Nameethyl 1-[2-(2-bromo-4,6-dimethylphenyl)acetyl]oxycyclohexane-1-carboxylate
SMILESCCOC(=O)C1(OC(=O)Cc2c(C)cc(C)cc2Br)CCCCC1
InChIInChI=1S/C19H25BrO4/c1-4-23-18(22)19(8-6-5-7-9-19)24-17(21)12-15-14(3)10-13(2)11-16(15)20/h10-11H,4-9,12H2,1-3H3
InChIKeyAPIPNASQVOCXFS-UHFFFAOYSA-N
XLogP4.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.31
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(2-bromo-4,6-dimethylphenyl)acetyl]oxycyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-[2-(2-bromo-4,6-dimethylphenyl)acetyl]oxycyclohexane-1-carboxylate (CID 22889385) is ethyl 1-[2-(2-bromo-4,6-dimethylphenyl)acetyl]oxycyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-[2-(2-bromo-4,6-dimethylphenyl)acetyl]oxycyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-[2-(2-bromo-4,6-dimethylphenyl)acetyl]oxycyclohexane-1-carboxylate is CCOC(=O)C1(OC(=O)Cc2c(C)cc(C)cc2Br)CCCCC1.
What is the InChIKey of ethyl 1-[2-(2-bromo-4,6-dimethylphenyl)acetyl]oxycyclohexane-1-carboxylate?
The InChIKey is APIPNASQVOCXFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrO4/c1-4-23-18(22)19(8-6-5-7-9-19)24-17(21)12-15-14(3)10-13(2)11-16(15)20/h10-11H,4-9,12H2,1-3H3.
What are the key properties of ethyl 1-[2-(2-bromo-4,6-dimethylphenyl)acetyl]oxycyclohexane-1-carboxylate?
ethyl 1-[2-(2-bromo-4,6-dimethylphenyl)acetyl]oxycyclohexane-1-carboxylate has a molecular weight of 397.31 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(2-bromo-4,6-dimethylphenyl)acetyl]oxycyclohexane-1-carboxylate is sourced from PubChem (CID 22889385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).