N-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide

C26H22IN3O3 — CID 126046719

IUPACN-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
SMILESCCOc1c(I)cc(/C=N\NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1OC
InChIInChI=1S/C26H22IN3O3/c1-3-33-25-21(27)13-17(14-24(25)32-2)16-28-30-26(31)20-15-23(18-9-5-4-6-10-18)29-22-12-8-7-11-19(20)22/h4-16H,3H2,1-2H3,(H,30,31)/b28-16-
InChIKeyYFALITJUDHHDJC-NTFVMDSBSA-N
MW551.38 g/mol
LogP5.68
Rot. Bonds7

About N-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide

N-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide (PubChem CID 126046719) has the molecular formula C26H22IN3O3 and a molecular weight of 551.38 g/mol. Its IUPAC name is N-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
PubChem CID126046719
Molecular FormulaC26H22IN3O3
Molecular Weight551.38 g/mol
Exact Mass551.07
IUPAC NameN-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
SMILESCCOc1c(I)cc(/C=N\NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1OC
InChIInChI=1S/C26H22IN3O3/c1-3-33-25-21(27)13-17(14-24(25)32-2)16-28-30-26(31)20-15-23(18-9-5-4-6-10-18)29-22-12-8-7-11-19(20)22/h4-16H,3H2,1-2H3,(H,30,31)/b28-16-
InChIKeyYFALITJUDHHDJC-NTFVMDSBSA-N
XLogP5.68
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.38
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(Z)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126046703
N-[(E)-[4-(cyanomethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126055715
N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126042928
N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 1125272
4-[[2-ethoxy-6-iodo-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126055710
ethyl 2-[2-bromo-6-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126042597
N-[(E)-(3,4-diethoxy-5-prop-2-enylphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126044234
ethyl 2-[2-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126045980
N-[(E)-(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126046892
2-(4-fluorophenyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 42991492
2-(4-fluorophenyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 3482852
N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126046618

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide (CID 126046719) is N-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide is CCOc1c(I)cc(/C=N\NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc1OC.
What is the InChIKey of N-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide?
The InChIKey is YFALITJUDHHDJC-NTFVMDSBSA-N. The full InChI is InChI=1S/C26H22IN3O3/c1-3-33-25-21(27)13-17(14-24(25)32-2)16-28-30-26(31)20-15-23(18-9-5-4-6-10-18)29-22-12-8-7-11-19(20)22/h4-16H,3H2,1-2H3,(H,30,31)/b28-16-.
What are the key properties of N-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide?
N-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide has a molecular weight of 551.38 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 126046719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).