4-[6-[2-(2-chloro-4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(cyclopropylmethyl)butanamide

C24H24ClFN2O5 — CID 46035414

IUPAC4-[6-[2-(2-chloro-4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(cyclopropylmethyl)butanamide
SMILESO=C(CCCN1C(=O)COc2ccc(C(=O)COc3ccc(F)cc3Cl)cc21)NCC1CC1
InChIInChI=1S/C24H24ClFN2O5/c25-18-11-17(26)6-8-21(18)32-13-20(29)16-5-7-22-19(10-16)28(24(31)14-33-22)9-1-2-23(30)27-12-15-3-4-15/h5-8,10-11,15H,1-4,9,12-14H2,(H,27,30)
InChIKeyLVHMVKUTIFBFTL-UHFFFAOYSA-N
MW474.92 g/mol
LogP3.77
Rot. Bonds10

About 4-[6-[2-(2-chloro-4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(cyclopropylmethyl)butanamide

4-[6-[2-(2-chloro-4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(cyclopropylmethyl)butanamide (PubChem CID 46035414) has the molecular formula C24H24ClFN2O5 and a molecular weight of 474.92 g/mol. Its IUPAC name is 4-[6-[2-(2-chloro-4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(cyclopropylmethyl)butanamide.

Molecular Properties

Compound Name4-[6-[2-(2-chloro-4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(cyclopropylmethyl)butanamide
PubChem CID46035414
Molecular FormulaC24H24ClFN2O5
Molecular Weight474.92 g/mol
Exact Mass474.14
IUPAC Name4-[6-[2-(2-chloro-4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(cyclopropylmethyl)butanamide
SMILESO=C(CCCN1C(=O)COc2ccc(C(=O)COc3ccc(F)cc3Cl)cc21)NCC1CC1
InChIInChI=1S/C24H24ClFN2O5/c25-18-11-17(26)6-8-21(18)32-13-20(29)16-5-7-22-19(10-16)28(24(31)14-33-22)9-1-2-23(30)27-12-15-3-4-15/h5-8,10-11,15H,1-4,9,12-14H2,(H,27,30)
InChIKeyLVHMVKUTIFBFTL-UHFFFAOYSA-N
XLogP3.77
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.92
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-(2-chloro-4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(cyclopropylmethyl)butanamide?
The IUPAC name of 4-[6-[2-(2-chloro-4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(cyclopropylmethyl)butanamide (CID 46035414) is 4-[6-[2-(2-chloro-4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(cyclopropylmethyl)butanamide.
What is the SMILES notation for 4-[6-[2-(2-chloro-4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(cyclopropylmethyl)butanamide?
The canonical SMILES for 4-[6-[2-(2-chloro-4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(cyclopropylmethyl)butanamide is O=C(CCCN1C(=O)COc2ccc(C(=O)COc3ccc(F)cc3Cl)cc21)NCC1CC1.
What is the InChIKey of 4-[6-[2-(2-chloro-4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(cyclopropylmethyl)butanamide?
The InChIKey is LVHMVKUTIFBFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN2O5/c25-18-11-17(26)6-8-21(18)32-13-20(29)16-5-7-22-19(10-16)28(24(31)14-33-22)9-1-2-23(30)27-12-15-3-4-15/h5-8,10-11,15H,1-4,9,12-14H2,(H,27,30).
What are the key properties of 4-[6-[2-(2-chloro-4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(cyclopropylmethyl)butanamide?
4-[6-[2-(2-chloro-4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(cyclopropylmethyl)butanamide has a molecular weight of 474.92 g/mol, XLogP of 3.77, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-(2-chloro-4-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(cyclopropylmethyl)butanamide is sourced from PubChem (CID 46035414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).