N-(4-bromophenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide

C18H18BrNO3 — CID 5268645

IUPACN-(4-bromophenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Br)cc2)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C18H18BrNO3/c1-10-15-13(21)8-18(2,3)9-14(15)23-16(10)17(22)20-12-6-4-11(19)5-7-12/h4-7H,8-9H2,1-3H3,(H,20,22)
InChIKeySKJAQZJRDJILPO-UHFFFAOYSA-N
MW376.25 g/mol
LogP4.76
Rot. Bonds2

About N-(4-bromophenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide

N-(4-bromophenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide (PubChem CID 5268645) has the molecular formula C18H18BrNO3 and a molecular weight of 376.25 g/mol. Its IUPAC name is N-(4-bromophenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
PubChem CID5268645
Molecular FormulaC18H18BrNO3
Molecular Weight376.25 g/mol
Exact Mass375.05
IUPAC NameN-(4-bromophenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)Nc2ccc(Br)cc2)oc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C18H18BrNO3/c1-10-15-13(21)8-18(2,3)9-14(15)23-16(10)17(22)20-12-6-4-11(19)5-7-12/h4-7H,8-9H2,1-3H3,(H,20,22)
InChIKeySKJAQZJRDJILPO-UHFFFAOYSA-N
XLogP4.76
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.25
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,6,6-trimethyl-4-oxo-N-phenyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 972766
N-[3-(4-bromoanilino)-3-oxopropyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 55951465
3,6,6-trimethyl-N-(4-nitrophenyl)-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 5268643
(4Z)-N-(4-bromophenyl)-4-(carbamoylhydrazinylidene)-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835805
N-(2-hydroxyphenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 51116101
3,6,6-trimethyl-4-oxo-N-(3-oxo-1,2-dihydroisoindol-5-yl)-5,7-dihydro-1-benzofuran-2-carboxamide
CID 51128834
N-[[4-(furan-2-carbonylamino)phenyl]methyl]-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 55775998
N-(2,5-dichlorophenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide
CID 5268606
4-hydroxyimino-3,6,6-trimethyl-N-pyridin-4-yl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 4901151
N'-(4-chlorobenzoyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carbohydrazide
CID 18832045
3,6,6-trimethyl-4-oxo-N-[(1S)-1-phenylethyl]-5,7-dihydro-1-benzofuran-2-carboxamide
CID 41111734
(4Z)-N-(2-bromophenyl)-4-hydroxyimino-3,6,6-trimethyl-5,7-dihydro-1-benzofuran-2-carboxamide
CID 18835134

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of N-(4-bromophenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide (CID 5268645) is N-(4-bromophenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-(4-bromophenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for N-(4-bromophenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide is Cc1c(C(=O)Nc2ccc(Br)cc2)oc2c1C(=O)CC(C)(C)C2.
What is the InChIKey of N-(4-bromophenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is SKJAQZJRDJILPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO3/c1-10-15-13(21)8-18(2,3)9-14(15)23-16(10)17(22)20-12-6-4-11(19)5-7-12/h4-7H,8-9H2,1-3H3,(H,20,22).
What are the key properties of N-(4-bromophenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide?
N-(4-bromophenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 376.25 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 5268645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).