2-[4-[[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid

C22H23ClIN3O6 — CID 5020773

IUPAC2-[4-[[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid
SMILESCOc1cc(C=NNC(=O)C(NC(=O)c2cccc(Cl)c2)C(C)C)cc(I)c1OCC(=O)O
InChIInChI=1S/C22H23ClIN3O6/c1-12(2)19(26-21(30)14-5-4-6-15(23)9-14)22(31)27-25-10-13-7-16(24)20(17(8-13)32-3)33-11-18(28)29/h4-10,12,19H,11H2,1-3H3,(H,26,30)(H,27,31)(H,28,29)
InChIKeyZDUVPAYZWSSRQN-UHFFFAOYSA-N
MW587.80 g/mol
LogP3.32
Rot. Bonds10

About 2-[4-[[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid

2-[4-[[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid (PubChem CID 5020773) has the molecular formula C22H23ClIN3O6 and a molecular weight of 587.80 g/mol. Its IUPAC name is 2-[4-[[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid
PubChem CID5020773
Molecular FormulaC22H23ClIN3O6
Molecular Weight587.80 g/mol
Exact Mass587.03
IUPAC Name2-[4-[[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid
SMILESCOc1cc(C=NNC(=O)C(NC(=O)c2cccc(Cl)c2)C(C)C)cc(I)c1OCC(=O)O
InChIInChI=1S/C22H23ClIN3O6/c1-12(2)19(26-21(30)14-5-4-6-15(23)9-14)22(31)27-25-10-13-7-16(24)20(17(8-13)32-3)33-11-18(28)29/h4-10,12,19H,11H2,1-3H3,(H,26,30)(H,27,31)(H,28,29)
InChIKeyZDUVPAYZWSSRQN-UHFFFAOYSA-N
XLogP3.32
TPSA126.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.80
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

Analyze 2-[4-[[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid with MolForge

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Related Compounds

3-chloro-N-[1-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3354429
N-[1-[2-[(3-iodo-4,5-dimethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4002249
N-[1-[2-[[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3383936
ethyl 2-[2-bromo-4-[[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-6-methoxyphenoxy]acetate
CID 3312045
2-[3-[[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 3891491
N-[1-[2-[(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3-chlorobenzamide
CID 3661870
3,4-dichloro-N-[1-[2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3615868
3-chloro-N-[1-[2-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3903766
3-chloro-N-[1-[(2Z)-2-[(5-chloro-2-propoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 6179233
2-fluoro-N-[1-[2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3987068
3-chloro-N-[1-[2-[[4-(diethylamino)-2-methoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3560997
N-[1-[2-[(3-ethoxy-5-iodo-4-propan-2-yloxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
CID 4994616

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid?
The IUPAC name of 2-[4-[[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid (CID 5020773) is 2-[4-[[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid is COc1cc(C=NNC(=O)C(NC(=O)c2cccc(Cl)c2)C(C)C)cc(I)c1OCC(=O)O.
What is the InChIKey of 2-[4-[[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid?
The InChIKey is ZDUVPAYZWSSRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClIN3O6/c1-12(2)19(26-21(30)14-5-4-6-15(23)9-14)22(31)27-25-10-13-7-16(24)20(17(8-13)32-3)33-11-18(28)29/h4-10,12,19H,11H2,1-3H3,(H,26,30)(H,27,31)(H,28,29).
What are the key properties of 2-[4-[[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid?
2-[4-[[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid has a molecular weight of 587.80 g/mol, XLogP of 3.32, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-[(3-chlorobenzoyl)amino]-3-methylbutanoyl]hydrazinylidene]methyl]-2-iodo-6-methoxyphenoxy]acetic acid is sourced from PubChem (CID 5020773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).