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

C22H19BrN2O6 — CID 3950319

IUPAC2-[5-bromo-2-ethoxy-4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCCOc1cc(C=NNC(=O)c2cc3ccccc3cc2O)c(Br)cc1OCC(=O)O
InChIInChI=1S/C22H19BrN2O6/c1-2-30-19-9-15(17(23)10-20(19)31-12-21(27)28)11-24-25-22(29)16-7-13-5-3-4-6-14(13)8-18(16)26/h3-11,26H,2,12H2,1H3,(H,25,29)(H,27,28)
InChIKeyCPNOIBHJPSVLLG-UHFFFAOYSA-N
MW487.31 g/mol
LogP3.93
Rot. Bonds8

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

2-[5-bromo-2-ethoxy-4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 3950319) has the molecular formula C22H19BrN2O6 and a molecular weight of 487.31 g/mol. Its IUPAC name is 2-[5-bromo-2-ethoxy-4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-2-ethoxy-4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID3950319
Molecular FormulaC22H19BrN2O6
Molecular Weight487.31 g/mol
Exact Mass486.04
IUPAC Name2-[5-bromo-2-ethoxy-4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
SMILESCCOc1cc(C=NNC(=O)c2cc3ccccc3cc2O)c(Br)cc1OCC(=O)O
InChIInChI=1S/C22H19BrN2O6/c1-2-30-19-9-15(17(23)10-20(19)31-12-21(27)28)11-24-25-22(29)16-7-13-5-3-4-6-14(13)8-18(16)26/h3-11,26H,2,12H2,1H3,(H,25,29)(H,27,28)
InChIKeyCPNOIBHJPSVLLG-UHFFFAOYSA-N
XLogP3.93
TPSA117.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.31
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_acyl_naphthol(22)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(2-anilino-2-oxoethoxy)-2-bromo-5-ethoxyphenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 4651004
N-[(2-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 5191416
2-[5-bromo-2-methoxy-4-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 4274415
2-[2-ethoxy-4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 4517422
N-[(2-bromo-4,5-dimethoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 3976610
2-[5-bromo-4-[(Z)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenoxy]acetic acid
CID 19655705
2-[5-bromo-4-[(E)-(carbamoylhydrazinylidene)methyl]-2-ethoxyphenoxy]acetic acid
CID 19578401
N-[[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 3667071
N-[(Z)-[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126378322
N-[(6-ethoxy-1,3-benzodioxol-5-yl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 4661039
N-[(Z)-(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 5437236
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylideneamino]-3-hydroxynaphthalene-2-carboxamide
CID 3915998

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-ethoxy-4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[5-bromo-2-ethoxy-4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid (CID 3950319) is 2-[5-bromo-2-ethoxy-4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[5-bromo-2-ethoxy-4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[5-bromo-2-ethoxy-4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid is CCOc1cc(C=NNC(=O)c2cc3ccccc3cc2O)c(Br)cc1OCC(=O)O.
What is the InChIKey of 2-[5-bromo-2-ethoxy-4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is CPNOIBHJPSVLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O6/c1-2-30-19-9-15(17(23)10-20(19)31-12-21(27)28)11-24-25-22(29)16-7-13-5-3-4-6-14(13)8-18(16)26/h3-11,26H,2,12H2,1H3,(H,25,29)(H,27,28).
What are the key properties of 2-[5-bromo-2-ethoxy-4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid?
2-[5-bromo-2-ethoxy-4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 487.31 g/mol, XLogP of 3.93, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-ethoxy-4-[[(3-hydroxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 3950319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).