tert-butyl N-[2-(4-bromobenzoyl)-4-chlorophenyl]carbamate

C18H17BrClNO3 — CID 59346594

IUPACtert-butyl N-[2-(4-bromobenzoyl)-4-chlorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Cl)cc1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H17BrClNO3/c1-18(2,3)24-17(23)21-15-9-8-13(20)10-14(15)16(22)11-4-6-12(19)7-5-11/h4-10H,1-3H3,(H,21,23)
InChIKeyQMEJNZIOCVOCNS-UHFFFAOYSA-N
MW410.70 g/mol
LogP5.68
Rot. Bonds3

About tert-butyl N-[2-(4-bromobenzoyl)-4-chlorophenyl]carbamate

tert-butyl N-[2-(4-bromobenzoyl)-4-chlorophenyl]carbamate (PubChem CID 59346594) has the molecular formula C18H17BrClNO3 and a molecular weight of 410.70 g/mol. Its IUPAC name is tert-butyl N-[2-(4-bromobenzoyl)-4-chlorophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(4-bromobenzoyl)-4-chlorophenyl]carbamate
PubChem CID59346594
Molecular FormulaC18H17BrClNO3
Molecular Weight410.70 g/mol
Exact Mass409.01
IUPAC Nametert-butyl N-[2-(4-bromobenzoyl)-4-chlorophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Cl)cc1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H17BrClNO3/c1-18(2,3)24-17(23)21-15-9-8-13(20)10-14(15)16(22)11-4-6-12(19)7-5-11/h4-10H,1-3H3,(H,21,23)
InChIKeyQMEJNZIOCVOCNS-UHFFFAOYSA-N
XLogP5.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.70
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl N-[4-[1-(4-chlorophenyl)ethenyl]-2-methylphenyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(4-bromobenzoyl)-4-chlorophenyl]carbamate?
The IUPAC name of tert-butyl N-[2-(4-bromobenzoyl)-4-chlorophenyl]carbamate (CID 59346594) is tert-butyl N-[2-(4-bromobenzoyl)-4-chlorophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(4-bromobenzoyl)-4-chlorophenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(4-bromobenzoyl)-4-chlorophenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(Cl)cc1C(=O)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl N-[2-(4-bromobenzoyl)-4-chlorophenyl]carbamate?
The InChIKey is QMEJNZIOCVOCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrClNO3/c1-18(2,3)24-17(23)21-15-9-8-13(20)10-14(15)16(22)11-4-6-12(19)7-5-11/h4-10H,1-3H3,(H,21,23).
What are the key properties of tert-butyl N-[2-(4-bromobenzoyl)-4-chlorophenyl]carbamate?
tert-butyl N-[2-(4-bromobenzoyl)-4-chlorophenyl]carbamate has a molecular weight of 410.70 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(4-bromobenzoyl)-4-chlorophenyl]carbamate is sourced from PubChem (CID 59346594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).