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

C31H23FIN3O3 — CID 126042928

IUPACN-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc(I)c1OCc1ccccc1F
InChIInChI=1S/C31H23FIN3O3/c1-38-29-16-20(15-26(33)30(29)39-19-22-11-5-7-13-25(22)32)18-34-36-31(37)24-17-28(21-9-3-2-4-10-21)35-27-14-8-6-12-23(24)27/h2-18H,19H2,1H3,(H,36,37)/b34-18+
InChIKeyRNWXGSCXZFVROE-FABQOPTDSA-N
MW631.45 g/mol
LogP7.00
Rot. Bonds8

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

N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide (PubChem CID 126042928) has the molecular formula C31H23FIN3O3 and a molecular weight of 631.45 g/mol. Its IUPAC name is N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
PubChem CID126042928
Molecular FormulaC31H23FIN3O3
Molecular Weight631.45 g/mol
Exact Mass631.08
IUPAC NameN-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
SMILESCOc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc(I)c1OCc1ccccc1F
InChIInChI=1S/C31H23FIN3O3/c1-38-29-16-20(15-26(33)30(29)39-19-22-11-5-7-13-25(22)32)18-34-36-31(37)24-17-28(21-9-3-2-4-10-21)35-27-14-8-6-12-23(24)27/h2-18H,19H2,1H3,(H,36,37)/b34-18+
InChIKeyRNWXGSCXZFVROE-FABQOPTDSA-N
XLogP7.00
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.45
LogP ≤ 57.00
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-[(E)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126046797
N-[(Z)-(4-ethoxy-3-iodo-5-methoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126046719
N-[(E)-[4-(cyanomethoxy)-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126055715
N-[(E)-[3-methoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126051206
N-[(Z)-[3-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126052411
N-[(Z)-(3,4-diethoxy-5-iodophenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126046703
2-(4-fluorophenyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 42991492
N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-2-phenylquinoline-4-carboxamide
CID 1125272
N-[(E)-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide
CID 126048224
2-(4-fluorophenyl)-N-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]quinoline-4-carboxamide
CID 3482852
4-[[2-ethoxy-6-iodo-4-[(E)-[(2-phenylquinoline-4-carbonyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126055710
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-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?
The IUPAC name of N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide (CID 126042928) is N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide.
What is the SMILES notation for N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?
The canonical SMILES for N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide is COc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)nc3ccccc23)cc(I)c1OCc1ccccc1F.
What is the InChIKey of N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?
The InChIKey is RNWXGSCXZFVROE-FABQOPTDSA-N. The full InChI is InChI=1S/C31H23FIN3O3/c1-38-29-16-20(15-26(33)30(29)39-19-22-11-5-7-13-25(22)32)18-34-36-31(37)24-17-28(21-9-3-2-4-10-21)35-27-14-8-6-12-23(24)27/h2-18H,19H2,1H3,(H,36,37)/b34-18+.
What are the key properties of N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide?
N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide has a molecular weight of 631.45 g/mol, XLogP of 7.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-phenylquinoline-4-carboxamide is sourced from PubChem (CID 126042928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).