2-[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,6-diiodophenoxy]acetic acid

C20H14I2N2O5 — CID 3995928

IUPAC2-[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,6-diiodophenoxy]acetic acid
SMILESO=C(O)COc1c(I)cc(C=NNC(=O)c2cc3ccccc3cc2O)cc1I
InChIInChI=1S/C20H14I2N2O5/c21-15-5-11(6-16(22)19(15)29-10-18(26)27)9-23-24-20(28)14-7-12-3-1-2-4-13(12)8-17(14)25/h1-9,25H,10H2,(H,24,28)(H,26,27)
InChIKeyTYHSFKONSYSPHT-UHFFFAOYSA-N
MW616.15 g/mol
LogP3.98
Rot. Bonds6

About 2-[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,6-diiodophenoxy]acetic acid

2-[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,6-diiodophenoxy]acetic acid (PubChem CID 3995928) has the molecular formula C20H14I2N2O5 and a molecular weight of 616.15 g/mol. Its IUPAC name is 2-[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,6-diiodophenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,6-diiodophenoxy]acetic acid
PubChem CID3995928
Molecular FormulaC20H14I2N2O5
Molecular Weight616.15 g/mol
Exact Mass615.90
IUPAC Name2-[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,6-diiodophenoxy]acetic acid
SMILESO=C(O)COc1c(I)cc(C=NNC(=O)c2cc3ccccc3cc2O)cc1I
InChIInChI=1S/C20H14I2N2O5/c21-15-5-11(6-16(22)19(15)29-10-18(26)27)9-23-24-20(28)14-7-12-3-1-2-4-13(12)8-17(14)25/h1-9,25H,10H2,(H,24,28)(H,26,27)
InChIKeyTYHSFKONSYSPHT-UHFFFAOYSA-N
XLogP3.98
TPSA108.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.15
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 5234425
N-[[4-[(2-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 3537534
2-[2-ethoxy-4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 4517422
N-(benzylideneamino)-3-hydroxynaphthalene-2-carboxamide
CID 689876
ethyl 2-[2,6-diiodo-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126377347
N-[[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-hydroxybenzamide
CID 4099852
N-[(3,5-difluorophenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 6736315
N-[(E)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 135765556
2-[2,6-dibromo-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126377695
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
N-[(Z)-(3,5-diiodo-4-prop-2-ynoxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126377346

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,6-diiodophenoxy]acetic acid?
The IUPAC name of 2-[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,6-diiodophenoxy]acetic acid (CID 3995928) is 2-[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,6-diiodophenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,6-diiodophenoxy]acetic acid?
The canonical SMILES for 2-[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,6-diiodophenoxy]acetic acid is O=C(O)COc1c(I)cc(C=NNC(=O)c2cc3ccccc3cc2O)cc1I.
What is the InChIKey of 2-[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,6-diiodophenoxy]acetic acid?
The InChIKey is TYHSFKONSYSPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14I2N2O5/c21-15-5-11(6-16(22)19(15)29-10-18(26)27)9-23-24-20(28)14-7-12-3-1-2-4-13(12)8-17(14)25/h1-9,25H,10H2,(H,24,28)(H,26,27).
What are the key properties of 2-[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,6-diiodophenoxy]acetic acid?
2-[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,6-diiodophenoxy]acetic acid has a molecular weight of 616.15 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]-2,6-diiodophenoxy]acetic acid is sourced from PubChem (CID 3995928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).