4-[2-[4-(aminomethyl)-N-(carboxymethoxy)anilino]-2-oxoethoxy]-5,7-dichloronaphthalene-2-carboxylic acid

C22H18Cl2N2O7 — CID 87415849

IUPAC4-[2-[4-(aminomethyl)-N-(carboxymethoxy)anilino]-2-oxoethoxy]-5,7-dichloronaphthalene-2-carboxylic acid
SMILESNCc1ccc(N(OCC(=O)O)C(=O)COc2cc(C(=O)O)cc3cc(Cl)cc(Cl)c23)cc1
InChIInChI=1S/C22H18Cl2N2O7/c23-15-6-13-5-14(22(30)31)7-18(21(13)17(24)8-15)32-10-19(27)26(33-11-20(28)29)16-3-1-12(9-25)2-4-16/h1-8H,9-11,25H2,(H,28,29)(H,30,31)
InChIKeyYZKRVJOBSZWCFX-UHFFFAOYSA-N
MW493.30 g/mol
LogP3.73
Rot. Bonds9

About 4-[2-[4-(aminomethyl)-N-(carboxymethoxy)anilino]-2-oxoethoxy]-5,7-dichloronaphthalene-2-carboxylic acid

4-[2-[4-(aminomethyl)-N-(carboxymethoxy)anilino]-2-oxoethoxy]-5,7-dichloronaphthalene-2-carboxylic acid (PubChem CID 87415849) has the molecular formula C22H18Cl2N2O7 and a molecular weight of 493.30 g/mol. Its IUPAC name is 4-[2-[4-(aminomethyl)-N-(carboxymethoxy)anilino]-2-oxoethoxy]-5,7-dichloronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-[4-(aminomethyl)-N-(carboxymethoxy)anilino]-2-oxoethoxy]-5,7-dichloronaphthalene-2-carboxylic acid
PubChem CID87415849
Molecular FormulaC22H18Cl2N2O7
Molecular Weight493.30 g/mol
Exact Mass492.05
IUPAC Name4-[2-[4-(aminomethyl)-N-(carboxymethoxy)anilino]-2-oxoethoxy]-5,7-dichloronaphthalene-2-carboxylic acid
SMILESNCc1ccc(N(OCC(=O)O)C(=O)COc2cc(C(=O)O)cc3cc(Cl)cc(Cl)c23)cc1
InChIInChI=1S/C22H18Cl2N2O7/c23-15-6-13-5-14(22(30)31)7-18(21(13)17(24)8-15)32-10-19(27)26(33-11-20(28)29)16-3-1-12(9-25)2-4-16/h1-8H,9-11,25H2,(H,28,29)(H,30,31)
InChIKeyYZKRVJOBSZWCFX-UHFFFAOYSA-N
XLogP3.73
TPSA139.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.30
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5,7-dichloro-4-[2-[N-(cyanomethyl)anilino]-2-oxoethoxy]naphthalene-2-carboxylic acid
CID 87415811
5,7-dichloro-4-[2-[(4-cyanophenyl)methylamino]-2-oxoethoxy]naphthalene-2-carboxylic acid
CID 67479389
4-[(2-carboxyphenyl)methoxy]-5,7-dichloronaphthalene-2-carboxylic acid
CID 67479312
4-[2-[(2-carboxyphenyl)methylamino]-2-oxoethoxy]-5,7-dichloronaphthalene-2-carboxylic acid
CID 67479556
5,7-dichloro-4-[2-oxo-2-[(2-phenylcyclopropyl)amino]ethoxy]naphthalene-2-carboxylic acid
CID 67481628
4-[benzoyl(benzyl)amino]-5,7-dichloronaphthalene-2-carboxylic acid
CID 71283525
2-[4-(aminomethyl)-N-propanoylanilino]-5,7-dichloro-3,4-dihydro-1H-quinoline-2-carboxylic acid;hydrochloride
CID 70367980
N-[4-(aminomethyl)phenyl]-3-chloro-N-methylbenzamide
CID 28755656
5,7-dichloro-4-[methyl(pyrimidine-2-carbonyl)amino]naphthalene-2-carboxylic acid
CID 71283396
2-[[2-(2,4-dichlorophenoxy)acetyl]amino]oxyacetic acid
CID 60668024
N-benzyl-N-tert-butyl-2-(2,4-dichlorophenoxy)acetamide
CID 3303263
tris(2-(2,4-dichlorophenoxy)acetic acid);samarium
CID 164580360

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(aminomethyl)-N-(carboxymethoxy)anilino]-2-oxoethoxy]-5,7-dichloronaphthalene-2-carboxylic acid?
The IUPAC name of 4-[2-[4-(aminomethyl)-N-(carboxymethoxy)anilino]-2-oxoethoxy]-5,7-dichloronaphthalene-2-carboxylic acid (CID 87415849) is 4-[2-[4-(aminomethyl)-N-(carboxymethoxy)anilino]-2-oxoethoxy]-5,7-dichloronaphthalene-2-carboxylic acid.
What is the SMILES notation for 4-[2-[4-(aminomethyl)-N-(carboxymethoxy)anilino]-2-oxoethoxy]-5,7-dichloronaphthalene-2-carboxylic acid?
The canonical SMILES for 4-[2-[4-(aminomethyl)-N-(carboxymethoxy)anilino]-2-oxoethoxy]-5,7-dichloronaphthalene-2-carboxylic acid is NCc1ccc(N(OCC(=O)O)C(=O)COc2cc(C(=O)O)cc3cc(Cl)cc(Cl)c23)cc1.
What is the InChIKey of 4-[2-[4-(aminomethyl)-N-(carboxymethoxy)anilino]-2-oxoethoxy]-5,7-dichloronaphthalene-2-carboxylic acid?
The InChIKey is YZKRVJOBSZWCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2N2O7/c23-15-6-13-5-14(22(30)31)7-18(21(13)17(24)8-15)32-10-19(27)26(33-11-20(28)29)16-3-1-12(9-25)2-4-16/h1-8H,9-11,25H2,(H,28,29)(H,30,31).
What are the key properties of 4-[2-[4-(aminomethyl)-N-(carboxymethoxy)anilino]-2-oxoethoxy]-5,7-dichloronaphthalene-2-carboxylic acid?
4-[2-[4-(aminomethyl)-N-(carboxymethoxy)anilino]-2-oxoethoxy]-5,7-dichloronaphthalene-2-carboxylic acid has a molecular weight of 493.30 g/mol, XLogP of 3.73, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(aminomethyl)-N-(carboxymethoxy)anilino]-2-oxoethoxy]-5,7-dichloronaphthalene-2-carboxylic acid is sourced from PubChem (CID 87415849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).