N-[(Z)-[3-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide

C29H25BrFN3O5 — CID 126377442

IUPACN-[(Z)-[3-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
SMILESCCOc1cc(/C=N\NC(=O)c2cc3ccccc3cc2OC)cc(Br)c1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C29H25BrFN3O5/c1-3-38-26-13-18(12-24(30)28(26)39-17-27(35)33-22-10-8-21(31)9-11-22)16-32-34-29(36)23-14-19-6-4-5-7-20(19)15-25(23)37-2/h4-16H,3,17H2,1-2H3,(H,33,35)(H,34,36)/b32-16-
InChIKeyKXXYLGTXNOVYHR-ZMGVVAQMSA-N
MW594.44 g/mol
LogP5.93
Rot. Bonds10

About N-[(Z)-[3-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide

N-[(Z)-[3-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide (PubChem CID 126377442) has the molecular formula C29H25BrFN3O5 and a molecular weight of 594.44 g/mol. Its IUPAC name is N-[(Z)-[3-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[3-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
PubChem CID126377442
Molecular FormulaC29H25BrFN3O5
Molecular Weight594.44 g/mol
Exact Mass593.10
IUPAC NameN-[(Z)-[3-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
SMILESCCOc1cc(/C=N\NC(=O)c2cc3ccccc3cc2OC)cc(Br)c1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C29H25BrFN3O5/c1-3-38-26-13-18(12-24(30)28(26)39-17-27(35)33-22-10-8-21(31)9-11-22)16-32-34-29(36)23-14-19-6-4-5-7-20(19)15-25(23)37-2/h4-16H,3,17H2,1-2H3,(H,33,35)(H,34,36)/b32-16-
InChIKeyKXXYLGTXNOVYHR-ZMGVVAQMSA-N
XLogP5.93
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.44
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(Z)-(3,5-dibromo-4-ethoxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126376714
N-[(E)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126321980
N-[(Z)-(3-bromo-5-ethoxy-4-propan-2-yloxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 6252415
N-[(Z)-[3-bromo-4-[(2S)-butan-2-yl]oxy-5-ethoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 124551216
N-[(E)-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126383357
N'-[(Z)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-N-methyloxamide
CID 126157083
2-[2,6-dibromo-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126377695
2-[2-bromo-6-ethoxy-4-[(ethylcarbamothioylhydrazinylidene)methyl]phenoxy]-N-(4-fluorophenyl)acetamide
CID 4002096
N-[(Z)-(3-bromo-4,5-diethoxyphenyl)methylideneamino]-2-methoxybenzamide
CID 124605332
N-[(E)-[3-bromo-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126328160
N-[(E)-[3-bromo-4-[2-(4-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126248504
N-[(Z)-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126200418

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide?
The IUPAC name of N-[(Z)-[3-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide (CID 126377442) is N-[(Z)-[3-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[(Z)-[3-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide?
The canonical SMILES for N-[(Z)-[3-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide is CCOc1cc(/C=N\NC(=O)c2cc3ccccc3cc2OC)cc(Br)c1OCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of N-[(Z)-[3-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide?
The InChIKey is KXXYLGTXNOVYHR-ZMGVVAQMSA-N. The full InChI is InChI=1S/C29H25BrFN3O5/c1-3-38-26-13-18(12-24(30)28(26)39-17-27(35)33-22-10-8-21(31)9-11-22)16-32-34-29(36)23-14-19-6-4-5-7-20(19)15-25(23)37-2/h4-16H,3,17H2,1-2H3,(H,33,35)(H,34,36)/b32-16-.
What are the key properties of N-[(Z)-[3-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide?
N-[(Z)-[3-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide has a molecular weight of 594.44 g/mol, XLogP of 5.93, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 126377442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).