N'-[(Z)-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide

C28H28BrFN4O6 — CID 126173835

IUPACN'-[(Z)-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide
SMILESCCCCOc1ccc(NC(=O)C(=O)N/N=C\c2ccc(OCC(=O)Nc3ccc(Br)cc3F)c(OC)c2)cc1
InChIInChI=1S/C28H28BrFN4O6/c1-3-4-13-39-21-9-7-20(8-10-21)32-27(36)28(37)34-31-16-18-5-12-24(25(14-18)38-2)40-17-26(35)33-23-11-6-19(29)15-22(23)30/h5-12,14-16H,3-4,13,17H2,1-2H3,(H,32,36)(H,33,35)(H,34,37)/b31-16-
InChIKeyJCMLVRTWMRWONU-ACXHZZMFSA-N
MW615.46 g/mol
LogP4.88
Rot. Bonds12

About N'-[(Z)-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide

N'-[(Z)-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide (PubChem CID 126173835) has the molecular formula C28H28BrFN4O6 and a molecular weight of 615.46 g/mol. Its IUPAC name is N'-[(Z)-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide.

Molecular Properties

Compound NameN'-[(Z)-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide
PubChem CID126173835
Molecular FormulaC28H28BrFN4O6
Molecular Weight615.46 g/mol
Exact Mass614.12
IUPAC NameN'-[(Z)-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide
SMILESCCCCOc1ccc(NC(=O)C(=O)N/N=C\c2ccc(OCC(=O)Nc3ccc(Br)cc3F)c(OC)c2)cc1
InChIInChI=1S/C28H28BrFN4O6/c1-3-4-13-39-21-9-7-20(8-10-21)32-27(36)28(37)34-31-16-18-5-12-24(25(14-18)38-2)40-17-26(35)33-23-11-6-19(29)15-22(23)30/h5-12,14-16H,3-4,13,17H2,1-2H3,(H,32,36)(H,33,35)(H,34,37)/b31-16-
InChIKeyJCMLVRTWMRWONU-ACXHZZMFSA-N
XLogP4.88
TPSA127.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.46
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-[(Z)-[4-[2-(4-bromoanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide
CID 126170955
N-(4-butoxyphenyl)-N'-[(Z)-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]oxamide
CID 126157467
N'-[(Z)-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 126156999
N-(4-butoxyphenyl)-N'-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]oxamide
CID 8900859
N-(4-butoxyphenyl)-N'-[(Z)-[3-methoxy-4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]methylideneamino]oxamide
CID 126161169
N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-fluorophenyl)oxamide
CID 126177715
N'-[(Z)-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 126267664
N'-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 8989100
N'-[(Z)-[4-[2-(4-bromo-2-methylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 126161848
N'-[(Z)-[4-[2-[4-bromo-2-(trifluoromethyl)anilino]-2-oxoethoxy]phenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide
CID 126182116
N'-[(Z)-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-methylphenyl)oxamide
CID 126180410
N'-[(Z)-[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-N-(4-propoxyphenyl)oxamide
CID 126181039

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide?
The IUPAC name of N'-[(Z)-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide (CID 126173835) is N'-[(Z)-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide.
What is the SMILES notation for N'-[(Z)-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide?
The canonical SMILES for N'-[(Z)-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide is CCCCOc1ccc(NC(=O)C(=O)N/N=C\c2ccc(OCC(=O)Nc3ccc(Br)cc3F)c(OC)c2)cc1.
What is the InChIKey of N'-[(Z)-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide?
The InChIKey is JCMLVRTWMRWONU-ACXHZZMFSA-N. The full InChI is InChI=1S/C28H28BrFN4O6/c1-3-4-13-39-21-9-7-20(8-10-21)32-27(36)28(37)34-31-16-18-5-12-24(25(14-18)38-2)40-17-26(35)33-23-11-6-19(29)15-22(23)30/h5-12,14-16H,3-4,13,17H2,1-2H3,(H,32,36)(H,33,35)(H,34,37)/b31-16-.
What are the key properties of N'-[(Z)-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide?
N'-[(Z)-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide has a molecular weight of 615.46 g/mol, XLogP of 4.88, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-N-(4-butoxyphenyl)oxamide is sourced from PubChem (CID 126173835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).