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

C25H23ClN2O7 — CID 46034362

IUPAC5-[[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(2-methoxyethyl)furan-2-carboxamide
SMILESCOCCNC(=O)c1ccc(CN2C(=O)COc3ccc(C(=O)COc4cccc(Cl)c4)cc32)o1
InChIInChI=1S/C25H23ClN2O7/c1-32-10-9-27-25(31)23-8-6-19(35-23)13-28-20-11-16(5-7-22(20)34-15-24(28)30)21(29)14-33-18-4-2-3-17(26)12-18/h2-8,11-12H,9-10,13-15H2,1H3,(H,27,31)
InChIKeySMPNBCURYXMTMA-UHFFFAOYSA-N
MW498.92 g/mol
LogP3.50
Rot. Bonds10

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

5-[[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(2-methoxyethyl)furan-2-carboxamide (PubChem CID 46034362) has the molecular formula C25H23ClN2O7 and a molecular weight of 498.92 g/mol. Its IUPAC name is 5-[[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(2-methoxyethyl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(2-methoxyethyl)furan-2-carboxamide
PubChem CID46034362
Molecular FormulaC25H23ClN2O7
Molecular Weight498.92 g/mol
Exact Mass498.12
IUPAC Name5-[[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(2-methoxyethyl)furan-2-carboxamide
SMILESCOCCNC(=O)c1ccc(CN2C(=O)COc3ccc(C(=O)COc4cccc(Cl)c4)cc32)o1
InChIInChI=1S/C25H23ClN2O7/c1-32-10-9-27-25(31)23-8-6-19(35-23)13-28-20-11-16(5-7-22(20)34-15-24(28)30)21(29)14-33-18-4-2-3-17(26)12-18/h2-8,11-12H,9-10,13-15H2,1H3,(H,27,31)
InChIKeySMPNBCURYXMTMA-UHFFFAOYSA-N
XLogP3.50
TPSA107.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.92
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(diethylamino)ethyl]-5-[[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
CID 46034326
N-(cyclopropylmethyl)-5-[[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
CID 46034328
5-[[6-[2-(4-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide
CID 42846261
N-(2-methoxyethyl)-5-[(3-oxo-1,4-benzoxazin-4-yl)methyl]furan-2-carboxamide
CID 42786181
N-(2-methoxyethyl)-2-[[6-[2-(3-methoxyphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-1,3-oxazole-4-carboxamide
CID 42846560
N-[(4-fluorophenyl)methyl]-5-[[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
CID 42846322
5-[[6-[2-(4-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide
CID 98423559
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-(3-methylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-[(1R)-1-phenylethyl]furan-2-carboxamide
CID 93319001
N-butan-2-yl-5-[[6-[2-(4-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
CID 46034501
N-benzyl-5-[[6-[2-(2-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
CID 46034421
N-(2-methoxyethyl)-5-[[6-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
CID 5222225

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(2-methoxyethyl)furan-2-carboxamide?
The IUPAC name of 5-[[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(2-methoxyethyl)furan-2-carboxamide (CID 46034362) is 5-[[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(2-methoxyethyl)furan-2-carboxamide.
What is the SMILES notation for 5-[[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(2-methoxyethyl)furan-2-carboxamide?
The canonical SMILES for 5-[[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(2-methoxyethyl)furan-2-carboxamide is COCCNC(=O)c1ccc(CN2C(=O)COc3ccc(C(=O)COc4cccc(Cl)c4)cc32)o1.
What is the InChIKey of 5-[[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(2-methoxyethyl)furan-2-carboxamide?
The InChIKey is SMPNBCURYXMTMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O7/c1-32-10-9-27-25(31)23-8-6-19(35-23)13-28-20-11-16(5-7-22(20)34-15-24(28)30)21(29)14-33-18-4-2-3-17(26)12-18/h2-8,11-12H,9-10,13-15H2,1H3,(H,27,31).
What are the key properties of 5-[[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(2-methoxyethyl)furan-2-carboxamide?
5-[[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(2-methoxyethyl)furan-2-carboxamide has a molecular weight of 498.92 g/mol, XLogP of 3.50, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-[2-(3-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]-N-(2-methoxyethyl)furan-2-carboxamide is sourced from PubChem (CID 46034362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).