N-[(E)-[4-(cyanomethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide

C26H19IN4O3 — CID 126055715

IUPACN-[(E)-[4-(cyanomethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc(I)c1OCC#N
InChIInChI=1S/C26H19IN4O3/c1-33-24-14-17(13-21(27)25(24)34-12-11-28)16-29-31-26(32)20-15-23(18-7-3-2-4-8-18)30-22-10-6-5-9-19(20)22/h2-10,13-16H,12H2,1H3,(H,31,32)/b29-16+
InChIKeyQEOCPWKMVBJLET-MUFRIFMGSA-N
MW562.37 g/mol
LogP5.18
Rot. Bonds7

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

N-[(E)-[4-(cyanomethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide (PubChem CID 126055715) has the molecular formula C26H19IN4O3 and a molecular weight of 562.37 g/mol. Its IUPAC name is N-[(E)-[4-(cyanomethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-[4-(cyanomethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
PubChem CID126055715
Molecular FormulaC26H19IN4O3
Molecular Weight562.37 g/mol
Exact Mass562.05
IUPAC NameN-[(E)-[4-(cyanomethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc(I)c1OCC#N
InChIInChI=1S/C26H19IN4O3/c1-33-24-14-17(13-21(27)25(24)34-12-11-28)16-29-31-26(32)20-15-23(18-7-3-2-4-8-18)30-22-10-6-5-9-19(20)22/h2-10,13-16H,12H2,1H3,(H,31,32)/b29-16+
InChIKeyQEOCPWKMVBJLET-MUFRIFMGSA-N
XLogP5.18
TPSA96.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.37
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126046719
N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126042928
N-[(Z)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126046703
N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 1125272
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
ethyl 2-[2-bromo-6-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126042597
N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126046618
4-[[2-ethoxy-6-iodo-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126055710
2-(4-fluorophenyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 3482852
ethyl 2-[2-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126045980
4-[[2-bromo-6-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126044534

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-(cyanomethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[(E)-[4-(cyanomethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide (CID 126055715) is N-[(E)-[4-(cyanomethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[(E)-[4-(cyanomethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[(E)-[4-(cyanomethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide is COc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc(I)c1OCC#N.
What is the InChIKey of N-[(E)-[4-(cyanomethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?
The InChIKey is QEOCPWKMVBJLET-MUFRIFMGSA-N. The full InChI is InChI=1S/C26H19IN4O3/c1-33-24-14-17(13-21(27)25(24)34-12-11-28)16-29-31-26(32)20-15-23(18-7-3-2-4-8-18)30-22-10-6-5-9-19(20)22/h2-10,13-16H,12H2,1H3,(H,31,32)/b29-16+.
What are the key properties of N-[(E)-[4-(cyanomethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?
N-[(E)-[4-(cyanomethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide has a molecular weight of 562.37 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-(cyanomethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 126055715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).