N-[[5-bromo-2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide

C23H19BrFN3O4 — CID 3307129

IUPACN-[[5-bromo-2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NN=Cc2cc(Br)ccc2OCC(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C23H19BrFN3O4/c1-31-20-4-2-3-15(12-20)23(30)28-26-13-16-11-17(24)5-10-21(16)32-14-22(29)27-19-8-6-18(25)7-9-19/h2-13H,14H2,1H3,(H,27,29)(H,28,30)
InChIKeyXCMZKDPSESPRNQ-UHFFFAOYSA-N
MW500.32 g/mol
LogP4.38
Rot. Bonds8

About N-[[5-bromo-2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide

N-[[5-bromo-2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide (PubChem CID 3307129) has the molecular formula C23H19BrFN3O4 and a molecular weight of 500.32 g/mol. Its IUPAC name is N-[[5-bromo-2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[[5-bromo-2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide
PubChem CID3307129
Molecular FormulaC23H19BrFN3O4
Molecular Weight500.32 g/mol
Exact Mass499.05
IUPAC NameN-[[5-bromo-2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NN=Cc2cc(Br)ccc2OCC(=O)Nc2ccc(F)cc2)c1
InChIInChI=1S/C23H19BrFN3O4/c1-31-20-4-2-3-15(12-20)23(30)28-26-13-16-11-17(24)5-10-21(16)32-14-22(29)27-19-8-6-18(25)7-9-19/h2-13H,14H2,1H3,(H,27,29)(H,28,30)
InChIKeyXCMZKDPSESPRNQ-UHFFFAOYSA-N
XLogP4.38
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.32
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide?
The IUPAC name of N-[[5-bromo-2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide (CID 3307129) is N-[[5-bromo-2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide.
What is the SMILES notation for N-[[5-bromo-2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide?
The canonical SMILES for N-[[5-bromo-2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide is COc1cccc(C(=O)NN=Cc2cc(Br)ccc2OCC(=O)Nc2ccc(F)cc2)c1.
What is the InChIKey of N-[[5-bromo-2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide?
The InChIKey is XCMZKDPSESPRNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrFN3O4/c1-31-20-4-2-3-15(12-20)23(30)28-26-13-16-11-17(24)5-10-21(16)32-14-22(29)27-19-8-6-18(25)7-9-19/h2-13H,14H2,1H3,(H,27,29)(H,28,30).
What are the key properties of N-[[5-bromo-2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide?
N-[[5-bromo-2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide has a molecular weight of 500.32 g/mol, XLogP of 4.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxybenzamide is sourced from PubChem (CID 3307129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).