N-[[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide

C23H19BrFN3O4 — CID 4257932

IUPACN-[[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide
SMILESCOc1cc(C=NNC(=O)c2ccccc2)cc(Br)c1OCC(=O)Nc1ccccc1F
InChIInChI=1S/C23H19BrFN3O4/c1-31-20-12-15(13-26-28-23(30)16-7-3-2-4-8-16)11-17(24)22(20)32-14-21(29)27-19-10-6-5-9-18(19)25/h2-13H,14H2,1H3,(H,27,29)(H,28,30)
InChIKeyHSVPCCISTXUVGX-UHFFFAOYSA-N
MW500.32 g/mol
LogP4.38
Rot. Bonds8

About N-[[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide

N-[[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide (PubChem CID 4257932) has the molecular formula C23H19BrFN3O4 and a molecular weight of 500.32 g/mol. Its IUPAC name is N-[[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide.

Molecular Properties

Compound NameN-[[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide
PubChem CID4257932
Molecular FormulaC23H19BrFN3O4
Molecular Weight500.32 g/mol
Exact Mass499.05
IUPAC NameN-[[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide
SMILESCOc1cc(C=NNC(=O)c2ccccc2)cc(Br)c1OCC(=O)Nc1ccccc1F
InChIInChI=1S/C23H19BrFN3O4/c1-31-20-12-15(13-26-28-23(30)16-7-3-2-4-8-16)11-17(24)22(20)32-14-21(29)27-19-10-6-5-9-18(19)25/h2-13H,14H2,1H3,(H,27,29)(H,28,30)
InChIKeyHSVPCCISTXUVGX-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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Related Compounds

N-[(E)-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126383357
N-[(E)-[3-bromo-4-[2-(dimethylamino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide
CID 6909468
N-[(E)-[3-bromo-5-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126254136
N-[(E)-[3-bromo-4-[2-(2-bromo-4,5-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 126014183
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126321980
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-nitrobenzamide
CID 126275043
N'-[(3-bromo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-N-(2-fluorophenyl)butanediamide
CID 3978746
methyl 2-[2-bromo-6-ethoxy-4-[[[3-(2-fluoroanilino)-3-oxopropanoyl]hydrazinylidene]methyl]phenoxy]acetate
CID 5152750
N'-[[3-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-N-(2-fluorophenyl)butanediamide
CID 4309242
N'-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-N-(2-ethoxyphenyl)oxamide
CID 126169259
2-[2-bromo-6-methoxy-4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenoxy]acetic acid
CID 5152075
N-[(E)-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide
CID 126278513

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide?
The IUPAC name of N-[[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide (CID 4257932) is N-[[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide.
What is the SMILES notation for N-[[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide?
The canonical SMILES for N-[[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide is COc1cc(C=NNC(=O)c2ccccc2)cc(Br)c1OCC(=O)Nc1ccccc1F.
What is the InChIKey of N-[[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide?
The InChIKey is HSVPCCISTXUVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrFN3O4/c1-31-20-12-15(13-26-28-23(30)16-7-3-2-4-8-16)11-17(24)22(20)32-14-21(29)27-19-10-6-5-9-18(19)25/h2-13H,14H2,1H3,(H,27,29)(H,28,30).
What are the key properties of N-[[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide?
N-[[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide 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-[[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]benzamide is sourced from PubChem (CID 4257932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).