N-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide

C26H21BrN2O3 — CID 4254365

IUPACN-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
SMILESCc1cccc(COc2ccc(C=NNC(=O)c3cc4ccccc4cc3O)cc2Br)c1
InChIInChI=1S/C26H21BrN2O3/c1-17-5-4-6-19(11-17)16-32-25-10-9-18(12-23(25)27)15-28-29-26(31)22-13-20-7-2-3-8-21(20)14-24(22)30/h2-15,30H,16H2,1H3,(H,29,31)
InChIKeyWKSXOSOEGOWSGE-UHFFFAOYSA-N
MW489.37 g/mol
LogP5.96
Rot. Bonds6

About N-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide

N-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide (PubChem CID 4254365) has the molecular formula C26H21BrN2O3 and a molecular weight of 489.37 g/mol. Its IUPAC name is N-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
PubChem CID4254365
Molecular FormulaC26H21BrN2O3
Molecular Weight489.37 g/mol
Exact Mass488.07
IUPAC NameN-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
SMILESCc1cccc(COc2ccc(C=NNC(=O)c3cc4ccccc4cc3O)cc2Br)c1
InChIInChI=1S/C26H21BrN2O3/c1-17-5-4-6-19(11-17)16-32-25-10-9-18(12-23(25)27)15-28-29-26(31)22-13-20-7-2-3-8-21(20)14-24(22)30/h2-15,30H,16H2,1H3,(H,29,31)
InChIKeyWKSXOSOEGOWSGE-UHFFFAOYSA-N
XLogP5.96
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.37
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 3886425
N-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 4297651
3-hydroxy-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]naphthalene-2-carboxamide
CID 6906540
N-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 4693550
N-[(Z)-[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126378459
1-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-(2-methylphenyl)urea
CID 5234389
2-bromo-N-[(3-bromo-4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 3834787
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 135765556
N-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 3272853
N-[(Z)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126376683
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 6092862
N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 3262456

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide?
The IUPAC name of N-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide (CID 4254365) is N-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide?
The canonical SMILES for N-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide is Cc1cccc(COc2ccc(C=NNC(=O)c3cc4ccccc4cc3O)cc2Br)c1.
What is the InChIKey of N-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide?
The InChIKey is WKSXOSOEGOWSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrN2O3/c1-17-5-4-6-19(11-17)16-32-25-10-9-18(12-23(25)27)15-28-29-26(31)22-13-20-7-2-3-8-21(20)14-24(22)30/h2-15,30H,16H2,1H3,(H,29,31).
What are the key properties of N-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide?
N-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide has a molecular weight of 489.37 g/mol, XLogP of 5.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide is sourced from PubChem (CID 4254365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).