N-[2-(bromomethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide;N-[4-hydroxy-2,3,6-trimethyl-5-(2-methylprop-2-enyl)phenyl]formamide

C28H37BrN2O4 — CID 158580194

IUPACN-[2-(bromomethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide;N-[4-hydroxy-2,3,6-trimethyl-5-(2-methylprop-2-enyl)phenyl]formamide
SMILESC=C(C)Cc1c(C)c(NC=O)c(C)c(C)c1O.Cc1c(C)c2c(c(C)c1NC=O)CC(C)(CBr)O2
InChIInChI=1S/C14H18BrNO2.C14H19NO2/c1-8-9(2)13-11(5-14(4,6-15)18-13)10(3)12(8)16-7-17;1-8(2)6-12-11(5)13(15-7-16)9(3)10(4)14(12)17/h7H,5-6H2,1-4H3,(H,16,17);7,17H,1,6H2,2-5H3,(H,15,16)
InChIKeyHTDSQIVCLBYKEV-UHFFFAOYSA-N
MW545.52 g/mol
LogP6.27
Rot. Bonds7

About N-[2-(bromomethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide;N-[4-hydroxy-2,3,6-trimethyl-5-(2-methylprop-2-enyl)phenyl]formamide

N-[2-(bromomethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide;N-[4-hydroxy-2,3,6-trimethyl-5-(2-methylprop-2-enyl)phenyl]formamide (PubChem CID 158580194) has the molecular formula C28H37BrN2O4 and a molecular weight of 545.52 g/mol. Its IUPAC name is N-[2-(bromomethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide;N-[4-hydroxy-2,3,6-trimethyl-5-(2-methylprop-2-enyl)phenyl]formamide.

Molecular Properties

Compound NameN-[2-(bromomethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide;N-[4-hydroxy-2,3,6-trimethyl-5-(2-methylprop-2-enyl)phenyl]formamide
PubChem CID158580194
Molecular FormulaC28H37BrN2O4
Molecular Weight545.52 g/mol
Exact Mass544.19
IUPAC NameN-[2-(bromomethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide;N-[4-hydroxy-2,3,6-trimethyl-5-(2-methylprop-2-enyl)phenyl]formamide
SMILESC=C(C)Cc1c(C)c(NC=O)c(C)c(C)c1O.Cc1c(C)c2c(c(C)c1NC=O)CC(C)(CBr)O2
InChIInChI=1S/C14H18BrNO2.C14H19NO2/c1-8-9(2)13-11(5-14(4,6-15)18-13)10(3)12(8)16-7-17;1-8(2)6-12-11(5)13(15-7-16)9(3)10(4)14(12)17/h7H,5-6H2,1-4H3,(H,16,17);7,17H,1,6H2,2-5H3,(H,15,16)
InChIKeyHTDSQIVCLBYKEV-UHFFFAOYSA-N
XLogP6.27
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.52
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(bromomethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide;N-[4-hydroxy-2,3,6-trimethyl-5-(2-methylprop-2-enyl)phenyl]formamide?
The IUPAC name of N-[2-(bromomethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide;N-[4-hydroxy-2,3,6-trimethyl-5-(2-methylprop-2-enyl)phenyl]formamide (CID 158580194) is N-[2-(bromomethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide;N-[4-hydroxy-2,3,6-trimethyl-5-(2-methylprop-2-enyl)phenyl]formamide.
What is the SMILES notation for N-[2-(bromomethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide;N-[4-hydroxy-2,3,6-trimethyl-5-(2-methylprop-2-enyl)phenyl]formamide?
The canonical SMILES for N-[2-(bromomethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide;N-[4-hydroxy-2,3,6-trimethyl-5-(2-methylprop-2-enyl)phenyl]formamide is C=C(C)Cc1c(C)c(NC=O)c(C)c(C)c1O.Cc1c(C)c2c(c(C)c1NC=O)CC(C)(CBr)O2.
What is the InChIKey of N-[2-(bromomethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide;N-[4-hydroxy-2,3,6-trimethyl-5-(2-methylprop-2-enyl)phenyl]formamide?
The InChIKey is HTDSQIVCLBYKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2.C14H19NO2/c1-8-9(2)13-11(5-14(4,6-15)18-13)10(3)12(8)16-7-17;1-8(2)6-12-11(5)13(15-7-16)9(3)10(4)14(12)17/h7H,5-6H2,1-4H3,(H,16,17);7,17H,1,6H2,2-5H3,(H,15,16).
What are the key properties of N-[2-(bromomethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide;N-[4-hydroxy-2,3,6-trimethyl-5-(2-methylprop-2-enyl)phenyl]formamide?
N-[2-(bromomethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide;N-[4-hydroxy-2,3,6-trimethyl-5-(2-methylprop-2-enyl)phenyl]formamide has a molecular weight of 545.52 g/mol, XLogP of 6.27, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(bromomethyl)-2,4,6,7-tetramethyl-3H-1-benzofuran-5-yl]formamide;N-[4-hydroxy-2,3,6-trimethyl-5-(2-methylprop-2-enyl)phenyl]formamide is sourced from PubChem (CID 158580194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).