N-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide

C25H17BrCl2N2O3 — CID 5029518

IUPACN-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
SMILESO=C(NN=Cc1cc(Br)ccc1OCc1ccc(Cl)c(Cl)c1)c1cc2ccccc2cc1O
InChIInChI=1S/C25H17BrCl2N2O3/c26-19-6-8-24(33-14-15-5-7-21(27)22(28)9-15)18(10-19)13-29-30-25(32)20-11-16-3-1-2-4-17(16)12-23(20)31/h1-13,31H,14H2,(H,30,32)
InChIKeyKTIRWXJPDFQYQS-UHFFFAOYSA-N
MW544.23 g/mol
LogP6.96
Rot. Bonds6

About N-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide

N-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide (PubChem CID 5029518) has the molecular formula C25H17BrCl2N2O3 and a molecular weight of 544.23 g/mol. Its IUPAC name is N-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
PubChem CID5029518
Molecular FormulaC25H17BrCl2N2O3
Molecular Weight544.23 g/mol
Exact Mass541.98
IUPAC NameN-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
SMILESO=C(NN=Cc1cc(Br)ccc1OCc1ccc(Cl)c(Cl)c1)c1cc2ccccc2cc1O
InChIInChI=1S/C25H17BrCl2N2O3/c26-19-6-8-24(33-14-15-5-7-21(27)22(28)9-15)18(10-19)13-29-30-25(32)20-11-16-3-1-2-4-17(16)12-23(20)31/h1-13,31H,14H2,(H,30,32)
InChIKeyKTIRWXJPDFQYQS-UHFFFAOYSA-N
XLogP6.96
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.23
LogP ≤ 56.96
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-[[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 3875423
N-[(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 3262456
N-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 3886425
N-[[5-bromo-2-[(3-nitrophenyl)methoxy]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 3506189
N-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 3272853
[4-bromo-2-[(Z)-[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6082005
N-[[2-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 5016843
N-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 5021305
N-[(Z)-[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126376563
N-[(E)-[5-chloro-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide
CID 19061054
N-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 19657891
N-[(E)-[2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-methylbenzamide
CID 19061038

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide?
The IUPAC name of N-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide (CID 5029518) is N-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide?
The canonical SMILES for N-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide is O=C(NN=Cc1cc(Br)ccc1OCc1ccc(Cl)c(Cl)c1)c1cc2ccccc2cc1O.
What is the InChIKey of N-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide?
The InChIKey is KTIRWXJPDFQYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrCl2N2O3/c26-19-6-8-24(33-14-15-5-7-21(27)22(28)9-15)18(10-19)13-29-30-25(32)20-11-16-3-1-2-4-17(16)12-23(20)31/h1-13,31H,14H2,(H,30,32).
What are the key properties of N-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide?
N-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide has a molecular weight of 544.23 g/mol, XLogP of 6.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide is sourced from PubChem (CID 5029518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).