(2-bromophenyl)methyl 4-acetamidobenzoate

C16H14BrNO3 — CID 2233747

IUPAC(2-bromophenyl)methyl 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCc2ccccc2Br)cc1
InChIInChI=1S/C16H14BrNO3/c1-11(19)18-14-8-6-12(7-9-14)16(20)21-10-13-4-2-3-5-15(13)17/h2-9H,10H2,1H3,(H,18,19)
InChIKeyPEQKEIKGLXDSEH-UHFFFAOYSA-N
MW348.20 g/mol
LogP3.76
Rot. Bonds4

About (2-bromophenyl)methyl 4-acetamidobenzoate

(2-bromophenyl)methyl 4-acetamidobenzoate (PubChem CID 2233747) has the molecular formula C16H14BrNO3 and a molecular weight of 348.20 g/mol. Its IUPAC name is (2-bromophenyl)methyl 4-acetamidobenzoate.

Molecular Properties

Compound Name(2-bromophenyl)methyl 4-acetamidobenzoate
PubChem CID2233747
Molecular FormulaC16H14BrNO3
Molecular Weight348.20 g/mol
Exact Mass347.02
IUPAC Name(2-bromophenyl)methyl 4-acetamidobenzoate
SMILESCC(=O)Nc1ccc(C(=O)OCc2ccccc2Br)cc1
InChIInChI=1S/C16H14BrNO3/c1-11(19)18-14-8-6-12(7-9-14)16(20)21-10-13-4-2-3-5-15(13)17/h2-9H,10H2,1H3,(H,18,19)
InChIKeyPEQKEIKGLXDSEH-UHFFFAOYSA-N
XLogP3.76
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-bromophenyl)methyl 4-acetamidobenzoate?
The IUPAC name of (2-bromophenyl)methyl 4-acetamidobenzoate (CID 2233747) is (2-bromophenyl)methyl 4-acetamidobenzoate.
What is the SMILES notation for (2-bromophenyl)methyl 4-acetamidobenzoate?
The canonical SMILES for (2-bromophenyl)methyl 4-acetamidobenzoate is CC(=O)Nc1ccc(C(=O)OCc2ccccc2Br)cc1.
What is the InChIKey of (2-bromophenyl)methyl 4-acetamidobenzoate?
The InChIKey is PEQKEIKGLXDSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO3/c1-11(19)18-14-8-6-12(7-9-14)16(20)21-10-13-4-2-3-5-15(13)17/h2-9H,10H2,1H3,(H,18,19).
What are the key properties of (2-bromophenyl)methyl 4-acetamidobenzoate?
(2-bromophenyl)methyl 4-acetamidobenzoate has a molecular weight of 348.20 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromophenyl)methyl 4-acetamidobenzoate is sourced from PubChem (CID 2233747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).