N-[(Z)-(3,5-diiodo-4-prop-2-ynoxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide

C22H16I2N2O3 — CID 126377346

IUPACN-[(Z)-(3,5-diiodo-4-prop-2-ynoxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
SMILESC#CCOc1c(I)cc(/C=N\NC(=O)c2cc3ccccc3cc2OC)cc1I
InChIInChI=1S/C22H16I2N2O3/c1-3-8-29-21-18(23)9-14(10-19(21)24)13-25-26-22(27)17-11-15-6-4-5-7-16(15)12-20(17)28-2/h1,4-7,9-13H,8H2,2H3,(H,26,27)/b25-13-
InChIKeyHULUEZZVVDRWTF-MXAYSNPKSA-N
MW610.19 g/mol
LogP4.83
Rot. Bonds6

About N-[(Z)-(3,5-diiodo-4-prop-2-ynoxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide

N-[(Z)-(3,5-diiodo-4-prop-2-ynoxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide (PubChem CID 126377346) has the molecular formula C22H16I2N2O3 and a molecular weight of 610.19 g/mol. Its IUPAC name is N-[(Z)-(3,5-diiodo-4-prop-2-ynoxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(3,5-diiodo-4-prop-2-ynoxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
PubChem CID126377346
Molecular FormulaC22H16I2N2O3
Molecular Weight610.19 g/mol
Exact Mass609.93
IUPAC NameN-[(Z)-(3,5-diiodo-4-prop-2-ynoxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
SMILESC#CCOc1c(I)cc(/C=N\NC(=O)c2cc3ccccc3cc2OC)cc1I
InChIInChI=1S/C22H16I2N2O3/c1-3-8-29-21-18(23)9-14(10-19(21)24)13-25-26-22(27)17-11-15-6-4-5-7-16(15)12-20(17)28-2/h1,4-7,9-13H,8H2,2H3,(H,26,27)/b25-13-
InChIKeyHULUEZZVVDRWTF-MXAYSNPKSA-N
XLogP4.83
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.19
LogP ≤ 54.83
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2,6-diiodo-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126377347
N-[(Z)-[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126378497
N-[(Z)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 92659144
N-[(3-iodophenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 3092708
N-[(Z)-(3,5-dibromo-4-ethoxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126376714
N-[(2-iodophenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 2306154
4-amino-N-[(E)-(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]-1,2,5-oxadiazole-3-carboxamide
CID 5335517
N-[3-[2-[(3-iodo-5-methoxy-4-prop-2-ynoxyphenyl)methylidene]hydrazinyl]-3-oxopropyl]-4-methoxybenzamide
CID 4210006
N-[(4-hydroxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 3743730
N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 135647002
2-[2,6-dibromo-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126377695
2-bromo-N-[(E)-(3-chloro-5-methoxy-4-prop-2-ynoxyphenyl)methylideneamino]benzamide
CID 17245447

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3,5-diiodo-4-prop-2-ynoxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide?
The IUPAC name of N-[(Z)-(3,5-diiodo-4-prop-2-ynoxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide (CID 126377346) is N-[(Z)-(3,5-diiodo-4-prop-2-ynoxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[(Z)-(3,5-diiodo-4-prop-2-ynoxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide?
The canonical SMILES for N-[(Z)-(3,5-diiodo-4-prop-2-ynoxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide is C#CCOc1c(I)cc(/C=N\NC(=O)c2cc3ccccc3cc2OC)cc1I.
What is the InChIKey of N-[(Z)-(3,5-diiodo-4-prop-2-ynoxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide?
The InChIKey is HULUEZZVVDRWTF-MXAYSNPKSA-N. The full InChI is InChI=1S/C22H16I2N2O3/c1-3-8-29-21-18(23)9-14(10-19(21)24)13-25-26-22(27)17-11-15-6-4-5-7-16(15)12-20(17)28-2/h1,4-7,9-13H,8H2,2H3,(H,26,27)/b25-13-.
What are the key properties of N-[(Z)-(3,5-diiodo-4-prop-2-ynoxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide?
N-[(Z)-(3,5-diiodo-4-prop-2-ynoxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide has a molecular weight of 610.19 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3,5-diiodo-4-prop-2-ynoxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide is sourced from PubChem (CID 126377346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).