N-[(4-bromo-2-methylphenyl)-phenylmethyl]-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]acetamide

C30H27BrN2O3 — CID 123340675

IUPACN-[(4-bromo-2-methylphenyl)-phenylmethyl]-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]acetamide
SMILESCc1cc(Br)ccc1C(NC(=O)Cc1ccc2oc(Cc3c(C)noc3C)cc2c1)c1ccccc1
InChIInChI=1S/C30H27BrN2O3/c1-18-13-24(31)10-11-26(18)30(22-7-5-4-6-8-22)32-29(34)15-21-9-12-28-23(14-21)16-25(35-28)17-27-19(2)33-36-20(27)3/h4-14,16,30H,15,17H2,1-3H3,(H,32,34)
InChIKeyQOSOOBHMCGMSRR-UHFFFAOYSA-N
MW543.46 g/mol
LogP7.15
Rot. Bonds7

About N-[(4-bromo-2-methylphenyl)-phenylmethyl]-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]acetamide

N-[(4-bromo-2-methylphenyl)-phenylmethyl]-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]acetamide (PubChem CID 123340675) has the molecular formula C30H27BrN2O3 and a molecular weight of 543.46 g/mol. Its IUPAC name is N-[(4-bromo-2-methylphenyl)-phenylmethyl]-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]acetamide.

Molecular Properties

Compound NameN-[(4-bromo-2-methylphenyl)-phenylmethyl]-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]acetamide
PubChem CID123340675
Molecular FormulaC30H27BrN2O3
Molecular Weight543.46 g/mol
Exact Mass542.12
IUPAC NameN-[(4-bromo-2-methylphenyl)-phenylmethyl]-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]acetamide
SMILESCc1cc(Br)ccc1C(NC(=O)Cc1ccc2oc(Cc3c(C)noc3C)cc2c1)c1ccccc1
InChIInChI=1S/C30H27BrN2O3/c1-18-13-24(31)10-11-26(18)30(22-7-5-4-6-8-22)32-29(34)15-21-9-12-28-23(14-21)16-25(35-28)17-27-19(2)33-36-20(27)3/h4-14,16,30H,15,17H2,1-3H3,(H,32,34)
InChIKeyQOSOOBHMCGMSRR-UHFFFAOYSA-N
XLogP7.15
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.46
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-methylphenyl)-phenylmethyl]-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]acetamide?
The IUPAC name of N-[(4-bromo-2-methylphenyl)-phenylmethyl]-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]acetamide (CID 123340675) is N-[(4-bromo-2-methylphenyl)-phenylmethyl]-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]acetamide.
What is the SMILES notation for N-[(4-bromo-2-methylphenyl)-phenylmethyl]-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]acetamide?
The canonical SMILES for N-[(4-bromo-2-methylphenyl)-phenylmethyl]-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]acetamide is Cc1cc(Br)ccc1C(NC(=O)Cc1ccc2oc(Cc3c(C)noc3C)cc2c1)c1ccccc1.
What is the InChIKey of N-[(4-bromo-2-methylphenyl)-phenylmethyl]-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]acetamide?
The InChIKey is QOSOOBHMCGMSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BrN2O3/c1-18-13-24(31)10-11-26(18)30(22-7-5-4-6-8-22)32-29(34)15-21-9-12-28-23(14-21)16-25(35-28)17-27-19(2)33-36-20(27)3/h4-14,16,30H,15,17H2,1-3H3,(H,32,34).
What are the key properties of N-[(4-bromo-2-methylphenyl)-phenylmethyl]-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]acetamide?
N-[(4-bromo-2-methylphenyl)-phenylmethyl]-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]acetamide has a molecular weight of 543.46 g/mol, XLogP of 7.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-methylphenyl)-phenylmethyl]-2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-benzofuran-5-yl]acetamide is sourced from PubChem (CID 123340675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).