[5-bromo-2-chloro-4-(4-chlorobenzoyl)phenyl] N-tert-butylcarbamate

C18H16BrCl2NO3 — CID 139484786

IUPAC[5-bromo-2-chloro-4-(4-chlorobenzoyl)phenyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)Oc1cc(Br)c(C(=O)c2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C18H16BrCl2NO3/c1-18(2,3)22-17(24)25-15-9-13(19)12(8-14(15)21)16(23)10-4-6-11(20)7-5-10/h4-9H,1-3H3,(H,22,24)
InChIKeyGUPGDCWTFOTGJP-UHFFFAOYSA-N
MW445.14 g/mol
LogP5.87
Rot. Bonds3

About [5-bromo-2-chloro-4-(4-chlorobenzoyl)phenyl] N-tert-butylcarbamate

[5-bromo-2-chloro-4-(4-chlorobenzoyl)phenyl] N-tert-butylcarbamate (PubChem CID 139484786) has the molecular formula C18H16BrCl2NO3 and a molecular weight of 445.14 g/mol. Its IUPAC name is [5-bromo-2-chloro-4-(4-chlorobenzoyl)phenyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[5-bromo-2-chloro-4-(4-chlorobenzoyl)phenyl] N-tert-butylcarbamate
PubChem CID139484786
Molecular FormulaC18H16BrCl2NO3
Molecular Weight445.14 g/mol
Exact Mass442.97
IUPAC Name[5-bromo-2-chloro-4-(4-chlorobenzoyl)phenyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)Oc1cc(Br)c(C(=O)c2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C18H16BrCl2NO3/c1-18(2,3)22-17(24)25-15-9-13(19)12(8-14(15)21)16(23)10-4-6-11(20)7-5-10/h4-9H,1-3H3,(H,22,24)
InChIKeyGUPGDCWTFOTGJP-UHFFFAOYSA-N
XLogP5.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.14
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(5-bromo-4-chloro-2-fluorophenyl) N-tert-butylcarbamate
CID 175573309
1-bromo-4-chloro-2-(4-chlorobenzoyl)-5-[1-(sulfinoamino)ethyl]benzene
CID 139484932
(4-bromo-5-chloro-2-fluorophenyl)-(4-chlorophenyl)methanone
CID 105398339
(2-bromo-5-chloro-4-methylphenyl)-(4-methylphenyl)methanone
CID 134514338
(3-chloro-2-methylphenyl) N-tert-butylcarbamate
CID 174536414
tert-butyl 2-[3-bromo-4-(4-chlorobenzoyl)phenyl]acetate
CID 159968953
(5-bromo-4-fluoro-2-methoxyphenyl)-(4-chlorophenyl)methanone
CID 103394161
(3,5-dichlorophenyl) N-tert-butylcarbamate
CID 174575887
(2,4,5-trifluorophenyl) N-tert-butylcarbamate
CID 127550277
[2-bromo-4-(1-bromoethyl)phenyl]-(4-chlorophenyl)methanone
CID 139493893
(5-bromo-2,4-dichlorophenyl) acetate
CID 70269521
tert-butyl N-[2-(4-bromobenzoyl)-4-chlorophenyl]carbamate
CID 59346594

Frequently Asked Questions

What is the IUPAC name of [5-bromo-2-chloro-4-(4-chlorobenzoyl)phenyl] N-tert-butylcarbamate?
The IUPAC name of [5-bromo-2-chloro-4-(4-chlorobenzoyl)phenyl] N-tert-butylcarbamate (CID 139484786) is [5-bromo-2-chloro-4-(4-chlorobenzoyl)phenyl] N-tert-butylcarbamate.
What is the SMILES notation for [5-bromo-2-chloro-4-(4-chlorobenzoyl)phenyl] N-tert-butylcarbamate?
The canonical SMILES for [5-bromo-2-chloro-4-(4-chlorobenzoyl)phenyl] N-tert-butylcarbamate is CC(C)(C)NC(=O)Oc1cc(Br)c(C(=O)c2ccc(Cl)cc2)cc1Cl.
What is the InChIKey of [5-bromo-2-chloro-4-(4-chlorobenzoyl)phenyl] N-tert-butylcarbamate?
The InChIKey is GUPGDCWTFOTGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrCl2NO3/c1-18(2,3)22-17(24)25-15-9-13(19)12(8-14(15)21)16(23)10-4-6-11(20)7-5-10/h4-9H,1-3H3,(H,22,24).
What are the key properties of [5-bromo-2-chloro-4-(4-chlorobenzoyl)phenyl] N-tert-butylcarbamate?
[5-bromo-2-chloro-4-(4-chlorobenzoyl)phenyl] N-tert-butylcarbamate has a molecular weight of 445.14 g/mol, XLogP of 5.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-2-chloro-4-(4-chlorobenzoyl)phenyl] N-tert-butylcarbamate is sourced from PubChem (CID 139484786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).