2-[5-bromo-2-methoxy-4-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid

C22H19BrN2O6 — CID 4274415

IUPAC2-[5-bromo-2-methoxy-4-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCOc1cc(C=NNC(=O)c2cc3ccccc3cc2OC)c(Br)cc1OCC(=O)O
InChIInChI=1S/C22H19BrN2O6/c1-29-18-8-14-6-4-3-5-13(14)7-16(18)22(28)25-24-11-15-9-19(30-2)20(10-17(15)23)31-12-21(26)27/h3-11H,12H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyNVWRBHYLZFHTAJ-UHFFFAOYSA-N
MW487.31 g/mol
LogP3.85
Rot. Bonds8

About 2-[5-bromo-2-methoxy-4-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid

2-[5-bromo-2-methoxy-4-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 4274415) has the molecular formula C22H19BrN2O6 and a molecular weight of 487.31 g/mol. Its IUPAC name is 2-[5-bromo-2-methoxy-4-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-2-methoxy-4-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID4274415
Molecular FormulaC22H19BrN2O6
Molecular Weight487.31 g/mol
Exact Mass486.04
IUPAC Name2-[5-bromo-2-methoxy-4-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCOc1cc(C=NNC(=O)c2cc3ccccc3cc2OC)c(Br)cc1OCC(=O)O
InChIInChI=1S/C22H19BrN2O6/c1-29-18-8-14-6-4-3-5-13(14)7-16(18)22(28)25-24-11-15-9-19(30-2)20(10-17(15)23)31-12-21(26)27/h3-11H,12H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyNVWRBHYLZFHTAJ-UHFFFAOYSA-N
XLogP3.85
TPSA106.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.31
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[5-bromo-2-ethoxy-4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 3950319
2-[2,6-dibromo-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 126377695
N-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 3976610
2-[5-bromo-4-[[(2-chloropyridine-3-carbonyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 5111841
N-[(Z)-[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126378322
N-[(Z)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]naphthalene-1-carboxamide
CID 5430737
N-[(Z)-[2-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126378512
N-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]benzamide
CID 1001834
N-[(Z)-(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-hydroxybenzamide
CID 9077699
N-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 3667071
3-methoxy-N-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]naphthalene-2-carboxamide
CID 6070681
ethyl 2-[4-bromo-2-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 4690505

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-methoxy-4-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[5-bromo-2-methoxy-4-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid (CID 4274415) is 2-[5-bromo-2-methoxy-4-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[5-bromo-2-methoxy-4-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[5-bromo-2-methoxy-4-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid is COc1cc(C=NNC(=O)c2cc3ccccc3cc2OC)c(Br)cc1OCC(=O)O.
What is the InChIKey of 2-[5-bromo-2-methoxy-4-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is NVWRBHYLZFHTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O6/c1-29-18-8-14-6-4-3-5-13(14)7-16(18)22(28)25-24-11-15-9-19(30-2)20(10-17(15)23)31-12-21(26)27/h3-11H,12H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of 2-[5-bromo-2-methoxy-4-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid?
2-[5-bromo-2-methoxy-4-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 487.31 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-methoxy-4-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 4274415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).