5,7-dichloro-4-[2-[N-(cyanomethyl)anilino]-2-oxoethoxy]naphthalene-2-carboxylic acid

C21H14Cl2N2O4 — CID 87415811

IUPAC5,7-dichloro-4-[2-[N-(cyanomethyl)anilino]-2-oxoethoxy]naphthalene-2-carboxylic acid
SMILESN#CCN(C(=O)COc1cc(C(=O)O)cc2cc(Cl)cc(Cl)c12)c1ccccc1
InChIInChI=1S/C21H14Cl2N2O4/c22-15-9-13-8-14(21(27)28)10-18(20(13)17(23)11-15)29-12-19(26)25(7-6-24)16-4-2-1-3-5-16/h1-5,8-11H,7,12H2,(H,27,28)
InChIKeyAYGMSWJXROMUFE-UHFFFAOYSA-N
MW429.26 g/mol
LogP4.78
Rot. Bonds6

About 5,7-dichloro-4-[2-[N-(cyanomethyl)anilino]-2-oxoethoxy]naphthalene-2-carboxylic acid

5,7-dichloro-4-[2-[N-(cyanomethyl)anilino]-2-oxoethoxy]naphthalene-2-carboxylic acid (PubChem CID 87415811) has the molecular formula C21H14Cl2N2O4 and a molecular weight of 429.26 g/mol. Its IUPAC name is 5,7-dichloro-4-[2-[N-(cyanomethyl)anilino]-2-oxoethoxy]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name5,7-dichloro-4-[2-[N-(cyanomethyl)anilino]-2-oxoethoxy]naphthalene-2-carboxylic acid
PubChem CID87415811
Molecular FormulaC21H14Cl2N2O4
Molecular Weight429.26 g/mol
Exact Mass428.03
IUPAC Name5,7-dichloro-4-[2-[N-(cyanomethyl)anilino]-2-oxoethoxy]naphthalene-2-carboxylic acid
SMILESN#CCN(C(=O)COc1cc(C(=O)O)cc2cc(Cl)cc(Cl)c12)c1ccccc1
InChIInChI=1S/C21H14Cl2N2O4/c22-15-9-13-8-14(21(27)28)10-18(20(13)17(23)11-15)29-12-19(26)25(7-6-24)16-4-2-1-3-5-16/h1-5,8-11H,7,12H2,(H,27,28)
InChIKeyAYGMSWJXROMUFE-UHFFFAOYSA-N
XLogP4.78
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.26
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

4-[2-[4-(aminomethyl)-N-(carboxymethoxy)anilino]-2-oxoethoxy]-5,7-dichloronaphthalene-2-carboxylic acid
CID 87415849
N-(cyanomethyl)-2-(2-formylphenoxy)-N-phenylacetamide
CID 30834008
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 3-chlorobenzoate
CID 7838552
4-[(2-carboxyphenyl)methoxy]-5,7-dichloronaphthalene-2-carboxylic acid
CID 67479312
N-(cyanomethyl)-2-(1-formylnaphthalen-2-yl)oxy-N-phenylacetamide
CID 38899195
4-[2-[(2-carboxyphenyl)methylamino]-2-oxoethoxy]-5,7-dichloronaphthalene-2-carboxylic acid
CID 67479556
2-(6-bromonaphthalen-2-yl)oxy-N-(cyanomethyl)-N-phenylacetamide
CID 43015910
N-(cyanomethyl)-2-(2-formyl-4-nitrophenoxy)-N-phenylacetamide
CID 38925953
N-(cyanomethyl)-2-(4-methyl-2-nitrophenoxy)-N-phenylacetamide
CID 8564308
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate
CID 7881034
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(5-chloro-2-methoxyphenyl)acetate
CID 8616387
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 2-(2,5-dichlorophenyl)sulfanylacetate
CID 31393130

Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-4-[2-[N-(cyanomethyl)anilino]-2-oxoethoxy]naphthalene-2-carboxylic acid?
The IUPAC name of 5,7-dichloro-4-[2-[N-(cyanomethyl)anilino]-2-oxoethoxy]naphthalene-2-carboxylic acid (CID 87415811) is 5,7-dichloro-4-[2-[N-(cyanomethyl)anilino]-2-oxoethoxy]naphthalene-2-carboxylic acid.
What is the SMILES notation for 5,7-dichloro-4-[2-[N-(cyanomethyl)anilino]-2-oxoethoxy]naphthalene-2-carboxylic acid?
The canonical SMILES for 5,7-dichloro-4-[2-[N-(cyanomethyl)anilino]-2-oxoethoxy]naphthalene-2-carboxylic acid is N#CCN(C(=O)COc1cc(C(=O)O)cc2cc(Cl)cc(Cl)c12)c1ccccc1.
What is the InChIKey of 5,7-dichloro-4-[2-[N-(cyanomethyl)anilino]-2-oxoethoxy]naphthalene-2-carboxylic acid?
The InChIKey is AYGMSWJXROMUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N2O4/c22-15-9-13-8-14(21(27)28)10-18(20(13)17(23)11-15)29-12-19(26)25(7-6-24)16-4-2-1-3-5-16/h1-5,8-11H,7,12H2,(H,27,28).
What are the key properties of 5,7-dichloro-4-[2-[N-(cyanomethyl)anilino]-2-oxoethoxy]naphthalene-2-carboxylic acid?
5,7-dichloro-4-[2-[N-(cyanomethyl)anilino]-2-oxoethoxy]naphthalene-2-carboxylic acid has a molecular weight of 429.26 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-4-[2-[N-(cyanomethyl)anilino]-2-oxoethoxy]naphthalene-2-carboxylic acid is sourced from PubChem (CID 87415811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).