ethyl 2-[4-bromo-2-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate

C23H21BrN2O5 — CID 4690505

IUPACethyl 2-[4-bromo-2-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(Br)cc1C=NNC(=O)c1cc2ccccc2cc1OC
InChIInChI=1S/C23H21BrN2O5/c1-3-30-22(27)14-31-20-9-8-18(24)10-17(20)13-25-26-23(28)19-11-15-6-4-5-7-16(15)12-21(19)29-2/h4-13H,3,14H2,1-2H3,(H,26,28)
InChIKeyDIQABYJGFXXHQV-UHFFFAOYSA-N
MW485.33 g/mol
LogP4.32
Rot. Bonds8

About ethyl 2-[4-bromo-2-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate

ethyl 2-[4-bromo-2-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 4690505) has the molecular formula C23H21BrN2O5 and a molecular weight of 485.33 g/mol. Its IUPAC name is ethyl 2-[4-bromo-2-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-bromo-2-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
PubChem CID4690505
Molecular FormulaC23H21BrN2O5
Molecular Weight485.33 g/mol
Exact Mass484.06
IUPAC Nameethyl 2-[4-bromo-2-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(Br)cc1C=NNC(=O)c1cc2ccccc2cc1OC
InChIInChI=1S/C23H21BrN2O5/c1-3-30-22(27)14-31-20-9-8-18(24)10-17(20)13-25-26-23(28)19-11-15-6-4-5-7-16(15)12-21(19)29-2/h4-13H,3,14H2,1-2H3,(H,26,28)
InChIKeyDIQABYJGFXXHQV-UHFFFAOYSA-N
XLogP4.32
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.33
LogP ≤ 54.32
H-Bond Donors ≤ 51
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

N-[(Z)-[5-bromo-2-[(4-iodophenyl)methoxy]phenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126376563
ethyl 2-[2,6-diiodo-4-[(Z)-[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126377347
ethyl 2-[2-[(benzo[e][1]benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromophenoxy]acetate
CID 1003027
N-[(Z)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 137166744
ethyl 2-[5-[(Z)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]-2-methoxyphenoxy]acetate
CID 126217235
ethyl 2-[4-bromo-2-[(1H-1,2,4-triazole-5-carbonylhydrazinylidene)methyl]phenoxy]acetate
CID 4607494
N-[(Z)-(2-ethoxy-5-nitrophenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 5457641
methyl 2-[2-[(1-benzofuran-2-carbonylhydrazinylidene)methyl]-4-bromophenoxy]acetate
CID 3744871
N-[(Z)-(3,5-dibromo-4-ethoxyphenyl)methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126376714
5-bromo-2-ethoxy-N-[(2-methoxyphenyl)methylideneamino]benzamide
CID 4101486
2-[5-bromo-2-methoxy-4-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 4274415
N-[(Z)-[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126378322

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-bromo-2-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-bromo-2-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate (CID 4690505) is ethyl 2-[4-bromo-2-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-bromo-2-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-bromo-2-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate is CCOC(=O)COc1ccc(Br)cc1C=NNC(=O)c1cc2ccccc2cc1OC.
What is the InChIKey of ethyl 2-[4-bromo-2-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is DIQABYJGFXXHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN2O5/c1-3-30-22(27)14-31-20-9-8-18(24)10-17(20)13-25-26-23(28)19-11-15-6-4-5-7-16(15)12-21(19)29-2/h4-13H,3,14H2,1-2H3,(H,26,28).
What are the key properties of ethyl 2-[4-bromo-2-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate?
ethyl 2-[4-bromo-2-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 485.33 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-bromo-2-[[(3-methoxynaphthalene-2-carbonyl)hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 4690505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).