N-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide

C26H20BrFN2O4 — CID 3667071

IUPACN-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
SMILESCOc1cc(C=NNC(=O)c2cc3ccccc3cc2O)c(Br)cc1OCc1ccc(F)cc1
InChIInChI=1S/C26H20BrFN2O4/c1-33-24-12-19(22(27)13-25(24)34-15-16-6-8-20(28)9-7-16)14-29-30-26(32)21-10-17-4-2-3-5-18(17)11-23(21)31/h2-14,31H,15H2,1H3,(H,30,32)
InChIKeyGTUDCOXLHNCEML-UHFFFAOYSA-N
MW523.36 g/mol
LogP5.80
Rot. Bonds7

About N-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide

N-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide (PubChem CID 3667071) has the molecular formula C26H20BrFN2O4 and a molecular weight of 523.36 g/mol. Its IUPAC name is N-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
PubChem CID3667071
Molecular FormulaC26H20BrFN2O4
Molecular Weight523.36 g/mol
Exact Mass522.06
IUPAC NameN-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
SMILESCOc1cc(C=NNC(=O)c2cc3ccccc3cc2O)c(Br)cc1OCc1ccc(F)cc1
InChIInChI=1S/C26H20BrFN2O4/c1-33-24-12-19(22(27)13-25(24)34-15-16-6-8-20(28)9-7-16)14-29-30-26(32)21-10-17-4-2-3-5-18(17)11-23(21)31/h2-14,31H,15H2,1H3,(H,30,32)
InChIKeyGTUDCOXLHNCEML-UHFFFAOYSA-N
XLogP5.80
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.36
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_acyl_naphthol(22)', '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-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 3976610
N-[(Z)-[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126378322
3,5-dibromo-N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-4-hydroxybenzamide
CID 3448520
N-[(Z)-[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-chloro-4-methylbenzamide
CID 126058299
N-[(Z)-[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 6156626
N-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 5191416
2-[5-bromo-2-ethoxy-4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 3950319
3-hydroxy-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]naphthalene-2-carboxamide
CID 6906540
2-[5-bromo-2-methoxy-4-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 4274415
N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 5437236
N-[(Z)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 9077699
N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 3262456

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide?
The IUPAC name of N-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide (CID 3667071) is N-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide?
The canonical SMILES for N-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide is COc1cc(C=NNC(=O)c2cc3ccccc3cc2O)c(Br)cc1OCc1ccc(F)cc1.
What is the InChIKey of N-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide?
The InChIKey is GTUDCOXLHNCEML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrFN2O4/c1-33-24-12-19(22(27)13-25(24)34-15-16-6-8-20(28)9-7-16)14-29-30-26(32)21-10-17-4-2-3-5-18(17)11-23(21)31/h2-14,31H,15H2,1H3,(H,30,32).
What are the key properties of N-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide?
N-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide has a molecular weight of 523.36 g/mol, XLogP of 5.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide is sourced from PubChem (CID 3667071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).