N-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide

C21H16I2N2O3 — CID 5234425

IUPACN-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
SMILESC=CCOc1c(I)cc(C=NNC(=O)c2cc3ccccc3cc2O)cc1I
InChIInChI=1S/C21H16I2N2O3/c1-2-7-28-20-17(22)8-13(9-18(20)23)12-24-25-21(27)16-10-14-5-3-4-6-15(14)11-19(16)26/h2-6,8-12,26H,1,7H2,(H,25,27)
InChIKeyPONQWXZWNOYNCH-UHFFFAOYSA-N
MW598.18 g/mol
LogP5.08
Rot. Bonds6

About N-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide

N-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide (PubChem CID 5234425) has the molecular formula C21H16I2N2O3 and a molecular weight of 598.18 g/mol. Its IUPAC name is N-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
PubChem CID5234425
Molecular FormulaC21H16I2N2O3
Molecular Weight598.18 g/mol
Exact Mass597.93
IUPAC NameN-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
SMILESC=CCOc1c(I)cc(C=NNC(=O)c2cc3ccccc3cc2O)cc1I
InChIInChI=1S/C21H16I2N2O3/c1-2-7-28-20-17(22)8-13(9-18(20)23)12-24-25-21(27)16-10-14-5-3-4-6-15(14)11-19(16)26/h2-6,8-12,26H,1,7H2,(H,25,27)
InChIKeyPONQWXZWNOYNCH-UHFFFAOYSA-N
XLogP5.08
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.18
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_acyl_naphthol(22)', 'substructure': 'N/A'}, {'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

2-[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,6-diiodophenoxy]acetic acid
CID 3995928
N-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 3537534
N-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]-3-hydroxybenzamide
CID 3927350
N-(benzylideneamino)-3-hydroxynaphthalene-2-carboxamide
CID 689876
N-[[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-hydroxybenzamide
CID 4099852
N-[(E)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]-2-methylbenzamide
CID 19061167
2-[(2-chlorophenyl)methoxy]-N-[(E)-(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 19657256
2-bromo-N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylideneamino]benzamide
CID 124537135
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 135765556
N-[(3,5-difluorophenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 6736315
3-hydroxy-N-[(E)-(4-methoxyphenyl)methylideneamino]naphthalene-2-carboxamide
CID 6869154
N-[[4-[(2-fluorophenyl)methoxy]-3-iodophenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 3926735

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide?
The IUPAC name of N-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide (CID 5234425) is N-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide?
The canonical SMILES for N-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide is C=CCOc1c(I)cc(C=NNC(=O)c2cc3ccccc3cc2O)cc1I.
What is the InChIKey of N-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide?
The InChIKey is PONQWXZWNOYNCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16I2N2O3/c1-2-7-28-20-17(22)8-13(9-18(20)23)12-24-25-21(27)16-10-14-5-3-4-6-15(14)11-19(16)26/h2-6,8-12,26H,1,7H2,(H,25,27).
What are the key properties of N-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide?
N-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide has a molecular weight of 598.18 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide is sourced from PubChem (CID 5234425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).