N-[(Z)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-phenylquinoline-4-carboxamide

C27H24IN3O3 — CID 126046703

IUPACN-[(Z)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
SMILESCCOc1cc(/C=N\NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc(I)c1OCC
InChIInChI=1S/C27H24IN3O3/c1-3-33-25-15-18(14-22(28)26(25)34-4-2)17-29-31-27(32)21-16-24(19-10-6-5-7-11-19)30-23-13-9-8-12-20(21)23/h5-17H,3-4H2,1-2H3,(H,31,32)/b29-17-
InChIKeySUOJLLIGHUBKNZ-RHANQZHGSA-N
MW565.41 g/mol
LogP6.07
Rot. Bonds8

About N-[(Z)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-phenylquinoline-4-carboxamide

N-[(Z)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-phenylquinoline-4-carboxamide (PubChem CID 126046703) has the molecular formula C27H24IN3O3 and a molecular weight of 565.41 g/mol. Its IUPAC name is N-[(Z)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
PubChem CID126046703
Molecular FormulaC27H24IN3O3
Molecular Weight565.41 g/mol
Exact Mass565.09
IUPAC NameN-[(Z)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
SMILESCCOc1cc(/C=N\NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc(I)c1OCC
InChIInChI=1S/C27H24IN3O3/c1-3-33-25-15-18(14-22(28)26(25)34-4-2)17-29-31-27(32)21-16-24(19-10-6-5-7-11-19)30-23-13-9-8-12-20(21)23/h5-17H,3-4H2,1-2H3,(H,31,32)/b29-17-
InChIKeySUOJLLIGHUBKNZ-RHANQZHGSA-N
XLogP6.07
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.41
LogP ≤ 56.07
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)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126046719
4-[[2-ethoxy-6-iodo-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126055710
N-[(E)-(3,4-diethoxy-5-prop-2-enylphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126044234
N-[(E)-[4-(cyanomethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126055715
N-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126035954
N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126042928
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126047213
N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 1125272
N-[(E)-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126036355
N-[(E)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-methylbenzamide
CID 19060884
ethyl 2-[2-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126045980
ethyl 2-[2-bromo-6-methoxy-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126042597

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[(Z)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-phenylquinoline-4-carboxamide (CID 126046703) is N-[(Z)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[(Z)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[(Z)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-phenylquinoline-4-carboxamide is CCOc1cc(/C=N\NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc(I)c1OCC.
What is the InChIKey of N-[(Z)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-phenylquinoline-4-carboxamide?
The InChIKey is SUOJLLIGHUBKNZ-RHANQZHGSA-N. The full InChI is InChI=1S/C27H24IN3O3/c1-3-33-25-15-18(14-22(28)26(25)34-4-2)17-29-31-27(32)21-16-24(19-10-6-5-7-11-19)30-23-13-9-8-12-20(21)23/h5-17H,3-4H2,1-2H3,(H,31,32)/b29-17-.
What are the key properties of N-[(Z)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-phenylquinoline-4-carboxamide?
N-[(Z)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-phenylquinoline-4-carboxamide has a molecular weight of 565.41 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 126046703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).