ethyl 2-[[4-[(2-bromophenyl)methylcarbamoyl]phenyl]methyl]butanoate

C21H24BrNO3 — CID 127039681

IUPACethyl 2-[[4-[(2-bromophenyl)methylcarbamoyl]phenyl]methyl]butanoate
SMILESCCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccccc2Br)cc1
InChIInChI=1S/C21H24BrNO3/c1-3-16(21(25)26-4-2)13-15-9-11-17(12-10-15)20(24)23-14-18-7-5-6-8-19(18)22/h5-12,16H,3-4,13-14H2,1-2H3,(H,23,24)
InChIKeyXRAPVEDZWLPWJM-UHFFFAOYSA-N
MW418.33 g/mol
LogP4.51
Rot. Bonds8

About ethyl 2-[[4-[(2-bromophenyl)methylcarbamoyl]phenyl]methyl]butanoate

ethyl 2-[[4-[(2-bromophenyl)methylcarbamoyl]phenyl]methyl]butanoate (PubChem CID 127039681) has the molecular formula C21H24BrNO3 and a molecular weight of 418.33 g/mol. Its IUPAC name is ethyl 2-[[4-[(2-bromophenyl)methylcarbamoyl]phenyl]methyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[[4-[(2-bromophenyl)methylcarbamoyl]phenyl]methyl]butanoate
PubChem CID127039681
Molecular FormulaC21H24BrNO3
Molecular Weight418.33 g/mol
Exact Mass417.09
IUPAC Nameethyl 2-[[4-[(2-bromophenyl)methylcarbamoyl]phenyl]methyl]butanoate
SMILESCCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccccc2Br)cc1
InChIInChI=1S/C21H24BrNO3/c1-3-16(21(25)26-4-2)13-15-9-11-17(12-10-15)20(24)23-14-18-7-5-6-8-19(18)22/h5-12,16H,3-4,13-14H2,1-2H3,(H,23,24)
InChIKeyXRAPVEDZWLPWJM-UHFFFAOYSA-N
XLogP4.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.33
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[(2-bromophenyl)methylcarbamoyl]phenyl]methyl]butanoate?
The IUPAC name of ethyl 2-[[4-[(2-bromophenyl)methylcarbamoyl]phenyl]methyl]butanoate (CID 127039681) is ethyl 2-[[4-[(2-bromophenyl)methylcarbamoyl]phenyl]methyl]butanoate.
What is the SMILES notation for ethyl 2-[[4-[(2-bromophenyl)methylcarbamoyl]phenyl]methyl]butanoate?
The canonical SMILES for ethyl 2-[[4-[(2-bromophenyl)methylcarbamoyl]phenyl]methyl]butanoate is CCOC(=O)C(CC)Cc1ccc(C(=O)NCc2ccccc2Br)cc1.
What is the InChIKey of ethyl 2-[[4-[(2-bromophenyl)methylcarbamoyl]phenyl]methyl]butanoate?
The InChIKey is XRAPVEDZWLPWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrNO3/c1-3-16(21(25)26-4-2)13-15-9-11-17(12-10-15)20(24)23-14-18-7-5-6-8-19(18)22/h5-12,16H,3-4,13-14H2,1-2H3,(H,23,24).
What are the key properties of ethyl 2-[[4-[(2-bromophenyl)methylcarbamoyl]phenyl]methyl]butanoate?
ethyl 2-[[4-[(2-bromophenyl)methylcarbamoyl]phenyl]methyl]butanoate has a molecular weight of 418.33 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[(2-bromophenyl)methylcarbamoyl]phenyl]methyl]butanoate is sourced from PubChem (CID 127039681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).