ethane;methyl 4-bromobenzoate;methyl 4-cyclopropylbenzoate

C21H25BrO4 — CID 144872712

IUPACethane;methyl 4-bromobenzoate;methyl 4-cyclopropylbenzoate
SMILESCC.COC(=O)c1ccc(Br)cc1.COC(=O)c1ccc(C2CC2)cc1
InChIInChI=1S/C11H12O2.C8H7BrO2.C2H6/c1-13-11(12)10-6-4-9(5-7-10)8-2-3-8;1-11-8(10)6-2-4-7(9)5-3-6;1-2/h4-8H,2-3H2,1H3;2-5H,1H3;1-2H3
InChIKeyMAXSMEBQEBZACU-UHFFFAOYSA-N
MW421.33 g/mol
LogP5.61
Rot. Bonds3

About ethane;methyl 4-bromobenzoate;methyl 4-cyclopropylbenzoate

ethane;methyl 4-bromobenzoate;methyl 4-cyclopropylbenzoate (PubChem CID 144872712) has the molecular formula C21H25BrO4 and a molecular weight of 421.33 g/mol. Its IUPAC name is ethane;methyl 4-bromobenzoate;methyl 4-cyclopropylbenzoate.

Molecular Properties

Compound Nameethane;methyl 4-bromobenzoate;methyl 4-cyclopropylbenzoate
PubChem CID144872712
Molecular FormulaC21H25BrO4
Molecular Weight421.33 g/mol
Exact Mass420.09
IUPAC Nameethane;methyl 4-bromobenzoate;methyl 4-cyclopropylbenzoate
SMILESCC.COC(=O)c1ccc(Br)cc1.COC(=O)c1ccc(C2CC2)cc1
InChIInChI=1S/C11H12O2.C8H7BrO2.C2H6/c1-13-11(12)10-6-4-9(5-7-10)8-2-3-8;1-11-8(10)6-2-4-7(9)5-3-6;1-2/h4-8H,2-3H2,1H3;2-5H,1H3;1-2H3
InChIKeyMAXSMEBQEBZACU-UHFFFAOYSA-N
XLogP5.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.33
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-bromobenzoate;methyl 4-cyclopropylbenzoate?
The IUPAC name of ethane;methyl 4-bromobenzoate;methyl 4-cyclopropylbenzoate (CID 144872712) is ethane;methyl 4-bromobenzoate;methyl 4-cyclopropylbenzoate.
What is the SMILES notation for ethane;methyl 4-bromobenzoate;methyl 4-cyclopropylbenzoate?
The canonical SMILES for ethane;methyl 4-bromobenzoate;methyl 4-cyclopropylbenzoate is CC.COC(=O)c1ccc(Br)cc1.COC(=O)c1ccc(C2CC2)cc1.
What is the InChIKey of ethane;methyl 4-bromobenzoate;methyl 4-cyclopropylbenzoate?
The InChIKey is MAXSMEBQEBZACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2.C8H7BrO2.C2H6/c1-13-11(12)10-6-4-9(5-7-10)8-2-3-8;1-11-8(10)6-2-4-7(9)5-3-6;1-2/h4-8H,2-3H2,1H3;2-5H,1H3;1-2H3.
What are the key properties of ethane;methyl 4-bromobenzoate;methyl 4-cyclopropylbenzoate?
ethane;methyl 4-bromobenzoate;methyl 4-cyclopropylbenzoate has a molecular weight of 421.33 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-bromobenzoate;methyl 4-cyclopropylbenzoate is sourced from PubChem (CID 144872712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).