N-butan-2-yl-5-[[6-[2-(2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide

C27H28N2O6 — CID 42846372

IUPACN-butan-2-yl-5-[[6-[2-(2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
SMILESCCC(C)NC(=O)c1ccc(CN2C(=O)COc3ccc(C(=O)COc4ccccc4C)cc32)o1
InChIInChI=1S/C27H28N2O6/c1-4-18(3)28-27(32)25-12-10-20(35-25)14-29-21-13-19(9-11-24(21)34-16-26(29)31)22(30)15-33-23-8-6-5-7-17(23)2/h5-13,18H,4,14-16H2,1-3H3,(H,28,32)
InChIKeyLQMDFESBHUHXSH-UHFFFAOYSA-N
MW476.53 g/mol
LogP4.30
Rot. Bonds9

About N-butan-2-yl-5-[[6-[2-(2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide

N-butan-2-yl-5-[[6-[2-(2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide (PubChem CID 42846372) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is N-butan-2-yl-5-[[6-[2-(2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-5-[[6-[2-(2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
PubChem CID42846372
Molecular FormulaC27H28N2O6
Molecular Weight476.53 g/mol
Exact Mass476.19
IUPAC NameN-butan-2-yl-5-[[6-[2-(2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
SMILESCCC(C)NC(=O)c1ccc(CN2C(=O)COc3ccc(C(=O)COc4ccccc4C)cc32)o1
InChIInChI=1S/C27H28N2O6/c1-4-18(3)28-27(32)25-12-10-20(35-25)14-29-21-13-19(9-11-24(21)34-16-26(29)31)22(30)15-33-23-8-6-5-7-17(23)2/h5-13,18H,4,14-16H2,1-3H3,(H,28,32)
InChIKeyLQMDFESBHUHXSH-UHFFFAOYSA-N
XLogP4.30
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-butan-2-yl-5-[[6-[2-(4-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
CID 46034501
N-cyclohexyl-5-[[6-[2-(2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
CID 42846377
N-[(2S)-butan-2-yl]-5-[[6-[2-(3,4-difluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
CID 93319013
5-[(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)methyl]-N-butan-2-ylfuran-2-carboxamide
CID 3446856
5-[[6-[2-(2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(1-phenylethyl)furan-2-carboxamide
CID 46034424
5-[[6-[2-(3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide
CID 93319001
5-[[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide
CID 98423565
N-cyclopropyl-5-[[6-[2-(2,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
CID 42846301
5-[[6-[2-(4-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide
CID 98423559
N-benzyl-5-[[6-[2-(2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
CID 46034421
5-[[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(4-fluorophenyl)furan-2-carboxamide
CID 46034282
N-[(4-fluorophenyl)methyl]-5-[[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
CID 42846322

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-5-[[6-[2-(2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide?
The IUPAC name of N-butan-2-yl-5-[[6-[2-(2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide (CID 42846372) is N-butan-2-yl-5-[[6-[2-(2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide.
What is the SMILES notation for N-butan-2-yl-5-[[6-[2-(2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide?
The canonical SMILES for N-butan-2-yl-5-[[6-[2-(2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide is CCC(C)NC(=O)c1ccc(CN2C(=O)COc3ccc(C(=O)COc4ccccc4C)cc32)o1.
What is the InChIKey of N-butan-2-yl-5-[[6-[2-(2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide?
The InChIKey is LQMDFESBHUHXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6/c1-4-18(3)28-27(32)25-12-10-20(35-25)14-29-21-13-19(9-11-24(21)34-16-26(29)31)22(30)15-33-23-8-6-5-7-17(23)2/h5-13,18H,4,14-16H2,1-3H3,(H,28,32).
What are the key properties of N-butan-2-yl-5-[[6-[2-(2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide?
N-butan-2-yl-5-[[6-[2-(2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide has a molecular weight of 476.53 g/mol, XLogP of 4.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-5-[[6-[2-(2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide is sourced from PubChem (CID 42846372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).