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

C30H25ClN2O6 — CID 98423559

IUPAC5-[[6-[2-(4-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide
SMILESC[C@@H](NC(=O)c1ccc(CN2C(=O)COc3ccc(C(=O)COc4ccc(Cl)cc4)cc32)o1)c1ccccc1
InChIInChI=1S/C30H25ClN2O6/c1-19(20-5-3-2-4-6-20)32-30(36)28-14-12-24(39-28)16-33-25-15-21(7-13-27(25)38-18-29(33)35)26(34)17-37-23-10-8-22(31)9-11-23/h2-15,19H,16-18H2,1H3,(H,32,36)/t19-/m1/s1
InChIKeyGKZSYQRVFQIIRR-LJQANCHMSA-N
MW544.99 g/mol
LogP5.61
Rot. Bonds9

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

5-[[6-[2-(4-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide (PubChem CID 98423559) has the molecular formula C30H25ClN2O6 and a molecular weight of 544.99 g/mol. Its IUPAC name is 5-[[6-[2-(4-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[[6-[2-(4-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide
PubChem CID98423559
Molecular FormulaC30H25ClN2O6
Molecular Weight544.99 g/mol
Exact Mass544.14
IUPAC Name5-[[6-[2-(4-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide
SMILESC[C@@H](NC(=O)c1ccc(CN2C(=O)COc3ccc(C(=O)COc4ccc(Cl)cc4)cc32)o1)c1ccccc1
InChIInChI=1S/C30H25ClN2O6/c1-19(20-5-3-2-4-6-20)32-30(36)28-14-12-24(39-28)16-33-25-15-21(7-13-27(25)38-18-29(33)35)26(34)17-37-23-10-8-22(31)9-11-23/h2-15,19H,16-18H2,1H3,(H,32,36)/t19-/m1/s1
InChIKeyGKZSYQRVFQIIRR-LJQANCHMSA-N
XLogP5.61
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.99
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[6-[2-(4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide
CID 98423565
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-(2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(1-phenylethyl)furan-2-carboxamide
CID 46034424
2-[6-[2-(4-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(1-phenylethyl)acetamide
CID 46035544
2-[6-[2-(4-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 93319628
N-butan-2-yl-5-[[6-[2-(4-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
CID 46034501
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-[2-(4-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide
CID 42846261
N-[(4-fluorophenyl)methyl]-5-[[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
CID 42846322
N-butan-2-yl-5-[[6-[2-(2-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
CID 42846372
5-[[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(2-methoxyethyl)furan-2-carboxamide
CID 46034362
N-benzyl-5-[[6-[2-(2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
CID 46034421

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[2-(4-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide?
The IUPAC name of 5-[[6-[2-(4-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide (CID 98423559) is 5-[[6-[2-(4-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide.
What is the SMILES notation for 5-[[6-[2-(4-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide?
The canonical SMILES for 5-[[6-[2-(4-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide is C[C@@H](NC(=O)c1ccc(CN2C(=O)COc3ccc(C(=O)COc4ccc(Cl)cc4)cc32)o1)c1ccccc1.
What is the InChIKey of 5-[[6-[2-(4-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide?
The InChIKey is GKZSYQRVFQIIRR-LJQANCHMSA-N. The full InChI is InChI=1S/C30H25ClN2O6/c1-19(20-5-3-2-4-6-20)32-30(36)28-14-12-24(39-28)16-33-25-15-21(7-13-27(25)38-18-29(33)35)26(34)17-37-23-10-8-22(31)9-11-23/h2-15,19H,16-18H2,1H3,(H,32,36)/t19-/m1/s1.
What are the key properties of 5-[[6-[2-(4-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide?
5-[[6-[2-(4-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide has a molecular weight of 544.99 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[2-(4-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide is sourced from PubChem (CID 98423559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).