N-[(Z)-[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide

C27H23IN2O3 — CID 126378459

IUPACN-[(Z)-[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
SMILESCOc1cc2ccccc2cc1C(=O)N/N=C\c1ccc(OCc2cccc(C)c2)c(I)c1
InChIInChI=1S/C27H23IN2O3/c1-18-6-5-7-20(12-18)17-33-25-11-10-19(13-24(25)28)16-29-30-27(31)23-14-21-8-3-4-9-22(21)15-26(23)32-2/h3-16H,17H2,1-2H3,(H,30,31)/b29-16-
InChIKeyVLKUUTAUJNBVAC-MWLSYYOVSA-N
MW550.40 g/mol
LogP6.10
Rot. Bonds7

About N-[(Z)-[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide

N-[(Z)-[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide (PubChem CID 126378459) has the molecular formula C27H23IN2O3 and a molecular weight of 550.40 g/mol. Its IUPAC name is N-[(Z)-[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
PubChem CID126378459
Molecular FormulaC27H23IN2O3
Molecular Weight550.40 g/mol
Exact Mass550.08
IUPAC NameN-[(Z)-[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
SMILESCOc1cc2ccccc2cc1C(=O)N/N=C\c1ccc(OCc2cccc(C)c2)c(I)c1
InChIInChI=1S/C27H23IN2O3/c1-18-6-5-7-20(12-18)17-33-25-11-10-19(13-24(25)28)16-29-30-27(31)23-14-21-8-3-4-9-22(21)15-26(23)32-2/h3-16H,17H2,1-2H3,(H,30,31)/b29-16-
InChIKeyVLKUUTAUJNBVAC-MWLSYYOVSA-N
XLogP6.10
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.40
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 4320049
N-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 6068388
N-[[3-bromo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 4254365
3-methoxy-N-[(4-phenylmethoxyphenyl)methylideneamino]naphthalene-2-carboxamide
CID 5173302
N-[(E)-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126047111
3-[[4-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 4314074
N-[(3-iodophenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 3092708
N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126378497
N-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodophenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 3272853
3-hydroxy-N-[(E)-(3-methoxy-4-phenylmethoxyphenyl)methylideneamino]naphthalene-2-carboxamide
CID 6906540
N-[(4-hydroxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 3743730
N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 135647002

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide?
The IUPAC name of N-[(Z)-[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide (CID 126378459) is N-[(Z)-[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[(Z)-[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide?
The canonical SMILES for N-[(Z)-[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide is COc1cc2ccccc2cc1C(=O)N/N=C\c1ccc(OCc2cccc(C)c2)c(I)c1.
What is the InChIKey of N-[(Z)-[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide?
The InChIKey is VLKUUTAUJNBVAC-MWLSYYOVSA-N. The full InChI is InChI=1S/C27H23IN2O3/c1-18-6-5-7-20(12-18)17-33-25-11-10-19(13-24(25)28)16-29-30-27(31)23-14-21-8-3-4-9-22(21)15-26(23)32-2/h3-16H,17H2,1-2H3,(H,30,31)/b29-16-.
What are the key properties of N-[(Z)-[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide?
N-[(Z)-[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide has a molecular weight of 550.40 g/mol, XLogP of 6.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[3-iodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 126378459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).