(4-acetamidophenyl) 1-(4-bromophenyl)cyclopropane-1-carboxylate

C18H16BrNO3 — CID 46552268

IUPAC(4-acetamidophenyl) 1-(4-bromophenyl)cyclopropane-1-carboxylate
SMILESCC(=O)Nc1ccc(OC(=O)C2(c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C18H16BrNO3/c1-12(21)20-15-6-8-16(9-7-15)23-17(22)18(10-11-18)13-2-4-14(19)5-3-13/h2-9H,10-11H2,1H3,(H,20,21)
InChIKeyRTLZBWUYQYSCOB-UHFFFAOYSA-N
MW374.23 g/mol
LogP4.04
Rot. Bonds4

About (4-acetamidophenyl) 1-(4-bromophenyl)cyclopropane-1-carboxylate

(4-acetamidophenyl) 1-(4-bromophenyl)cyclopropane-1-carboxylate (PubChem CID 46552268) has the molecular formula C18H16BrNO3 and a molecular weight of 374.23 g/mol. Its IUPAC name is (4-acetamidophenyl) 1-(4-bromophenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name(4-acetamidophenyl) 1-(4-bromophenyl)cyclopropane-1-carboxylate
PubChem CID46552268
Molecular FormulaC18H16BrNO3
Molecular Weight374.23 g/mol
Exact Mass373.03
IUPAC Name(4-acetamidophenyl) 1-(4-bromophenyl)cyclopropane-1-carboxylate
SMILESCC(=O)Nc1ccc(OC(=O)C2(c3ccc(Br)cc3)CC2)cc1
InChIInChI=1S/C18H16BrNO3/c1-12(21)20-15-6-8-16(9-7-15)23-17(22)18(10-11-18)13-2-4-14(19)5-3-13/h2-9H,10-11H2,1H3,(H,20,21)
InChIKeyRTLZBWUYQYSCOB-UHFFFAOYSA-N
XLogP4.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.23
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-acetamidophenyl) 1-(4-bromophenyl)cyclopropane-1-carboxylate?
The IUPAC name of (4-acetamidophenyl) 1-(4-bromophenyl)cyclopropane-1-carboxylate (CID 46552268) is (4-acetamidophenyl) 1-(4-bromophenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for (4-acetamidophenyl) 1-(4-bromophenyl)cyclopropane-1-carboxylate?
The canonical SMILES for (4-acetamidophenyl) 1-(4-bromophenyl)cyclopropane-1-carboxylate is CC(=O)Nc1ccc(OC(=O)C2(c3ccc(Br)cc3)CC2)cc1.
What is the InChIKey of (4-acetamidophenyl) 1-(4-bromophenyl)cyclopropane-1-carboxylate?
The InChIKey is RTLZBWUYQYSCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrNO3/c1-12(21)20-15-6-8-16(9-7-15)23-17(22)18(10-11-18)13-2-4-14(19)5-3-13/h2-9H,10-11H2,1H3,(H,20,21).
What are the key properties of (4-acetamidophenyl) 1-(4-bromophenyl)cyclopropane-1-carboxylate?
(4-acetamidophenyl) 1-(4-bromophenyl)cyclopropane-1-carboxylate has a molecular weight of 374.23 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetamidophenyl) 1-(4-bromophenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 46552268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).