N-[(E)-[4-[(4-iodophenyl)methoxy]-3-prop-2-enylphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide

C33H26IN3O2 — CID 126054166

IUPACN-[(E)-[4-[(4-iodophenyl)methoxy]-3-prop-2-enylphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
SMILESC=CCc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)ccc1OCc1ccc(I)cc1
InChIInChI=1S/C33H26IN3O2/c1-2-8-26-19-24(15-18-32(26)39-22-23-13-16-27(34)17-14-23)21-35-37-33(38)29-20-31(25-9-4-3-5-10-25)36-30-12-7-6-11-28(29)30/h2-7,9-21H,1,8,22H2,(H,37,38)/b35-21+
InChIKeyMYYZJJBGIHUEPQ-XICOUIIWSA-N
MW623.49 g/mol
LogP7.58
Rot. Bonds9

About N-[(E)-[4-[(4-iodophenyl)methoxy]-3-prop-2-enylphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide

N-[(E)-[4-[(4-iodophenyl)methoxy]-3-prop-2-enylphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide (PubChem CID 126054166) has the molecular formula C33H26IN3O2 and a molecular weight of 623.49 g/mol. Its IUPAC name is N-[(E)-[4-[(4-iodophenyl)methoxy]-3-prop-2-enylphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-[4-[(4-iodophenyl)methoxy]-3-prop-2-enylphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
PubChem CID126054166
Molecular FormulaC33H26IN3O2
Molecular Weight623.49 g/mol
Exact Mass623.11
IUPAC NameN-[(E)-[4-[(4-iodophenyl)methoxy]-3-prop-2-enylphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
SMILESC=CCc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)ccc1OCc1ccc(I)cc1
InChIInChI=1S/C33H26IN3O2/c1-2-8-26-19-24(15-18-32(26)39-22-23-13-16-27(34)17-14-23)21-35-37-33(38)29-20-31(25-9-4-3-5-10-25)36-30-12-7-6-11-28(29)30/h2-7,9-21H,1,8,22H2,(H,37,38)/b35-21+
InChIKeyMYYZJJBGIHUEPQ-XICOUIIWSA-N
XLogP7.58
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.49
LogP ≤ 57.58
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-(3,4-diethoxy-5-prop-2-enylphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126044234
2-phenyl-N-[(E)-(4-phenylmethoxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 6879530
N-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126051206
N-[(E)-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126036355
N-[(E)-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126047111
N-[(E)-[4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126049455
N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126046797
N-[(E)-[4-(1,3-benzodioxol-5-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126053329
N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126049865
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126040566
2-phenyl-N-[(E)-(2-prop-2-enoxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 126055611
4-[[2-ethoxy-6-iodo-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126055710

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[(4-iodophenyl)methoxy]-3-prop-2-enylphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[(E)-[4-[(4-iodophenyl)methoxy]-3-prop-2-enylphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide (CID 126054166) is N-[(E)-[4-[(4-iodophenyl)methoxy]-3-prop-2-enylphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[(E)-[4-[(4-iodophenyl)methoxy]-3-prop-2-enylphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[(E)-[4-[(4-iodophenyl)methoxy]-3-prop-2-enylphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide is C=CCc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)ccc1OCc1ccc(I)cc1.
What is the InChIKey of N-[(E)-[4-[(4-iodophenyl)methoxy]-3-prop-2-enylphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?
The InChIKey is MYYZJJBGIHUEPQ-XICOUIIWSA-N. The full InChI is InChI=1S/C33H26IN3O2/c1-2-8-26-19-24(15-18-32(26)39-22-23-13-16-27(34)17-14-23)21-35-37-33(38)29-20-31(25-9-4-3-5-10-25)36-30-12-7-6-11-28(29)30/h2-7,9-21H,1,8,22H2,(H,37,38)/b35-21+.
What are the key properties of N-[(E)-[4-[(4-iodophenyl)methoxy]-3-prop-2-enylphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?
N-[(E)-[4-[(4-iodophenyl)methoxy]-3-prop-2-enylphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide has a molecular weight of 623.49 g/mol, XLogP of 7.58, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[(4-iodophenyl)methoxy]-3-prop-2-enylphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 126054166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).