5,7-dichloro-4-[2-[(4-cyanophenyl)methylamino]-2-oxoethoxy]naphthalene-2-carboxylic acid

C21H14Cl2N2O4 — CID 67479389

IUPAC5,7-dichloro-4-[2-[(4-cyanophenyl)methylamino]-2-oxoethoxy]naphthalene-2-carboxylic acid
SMILESN#Cc1ccc(CNC(=O)COc2cc(C(=O)O)cc3cc(Cl)cc(Cl)c23)cc1
InChIInChI=1S/C21H14Cl2N2O4/c22-16-6-14-5-15(21(27)28)7-18(20(14)17(23)8-16)29-11-19(26)25-10-13-3-1-12(9-24)2-4-13/h1-8H,10-11H2,(H,25,26)(H,27,28)
InChIKeyDIANINGGTCTTBX-UHFFFAOYSA-N
MW429.26 g/mol
LogP4.41
Rot. Bonds6

About 5,7-dichloro-4-[2-[(4-cyanophenyl)methylamino]-2-oxoethoxy]naphthalene-2-carboxylic acid

5,7-dichloro-4-[2-[(4-cyanophenyl)methylamino]-2-oxoethoxy]naphthalene-2-carboxylic acid (PubChem CID 67479389) has the molecular formula C21H14Cl2N2O4 and a molecular weight of 429.26 g/mol. Its IUPAC name is 5,7-dichloro-4-[2-[(4-cyanophenyl)methylamino]-2-oxoethoxy]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name5,7-dichloro-4-[2-[(4-cyanophenyl)methylamino]-2-oxoethoxy]naphthalene-2-carboxylic acid
PubChem CID67479389
Molecular FormulaC21H14Cl2N2O4
Molecular Weight429.26 g/mol
Exact Mass428.03
IUPAC Name5,7-dichloro-4-[2-[(4-cyanophenyl)methylamino]-2-oxoethoxy]naphthalene-2-carboxylic acid
SMILESN#Cc1ccc(CNC(=O)COc2cc(C(=O)O)cc3cc(Cl)cc(Cl)c23)cc1
InChIInChI=1S/C21H14Cl2N2O4/c22-16-6-14-5-15(21(27)28)7-18(20(14)17(23)8-16)29-11-19(26)25-10-13-3-1-12(9-24)2-4-13/h1-8H,10-11H2,(H,25,26)(H,27,28)
InChIKeyDIANINGGTCTTBX-UHFFFAOYSA-N
XLogP4.41
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.26
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[(2-carboxyphenyl)methylamino]-2-oxoethoxy]-5,7-dichloronaphthalene-2-carboxylic acid
CID 67479556
2-(2-chloro-4-cyanophenoxy)-N-[(4-chlorophenyl)methyl]acetamide
CID 8975722
5,7-dichloro-4-[2-oxo-2-[(2-phenylcyclopropyl)amino]ethoxy]naphthalene-2-carboxylic acid
CID 67481628
4-[[[2-(4-cyano-2-ethoxyphenoxy)acetyl]amino]methyl]benzoic acid
CID 45304579
N-benzyl-2-(5-chloro-2-cyanophenoxy)acetamide
CID 80712025
N-[(4-chlorophenyl)methyl]-2-(2-cyanophenoxy)acetamide
CID 2565510
N-[(3-chlorophenyl)methyl]-2-(4-cyanophenoxy)acetamide
CID 2710123
3-[[[2-(2,4-dichlorophenoxy)acetyl]amino]methyl]benzoic acid
CID 108767736
N-benzyl-2-(2-chloro-4-cyano-6-methoxyphenoxy)acetamide
CID 7893217
4-[2-[4-(aminomethyl)-N-(carboxymethoxy)anilino]-2-oxoethoxy]-5,7-dichloronaphthalene-2-carboxylic acid
CID 87415849
4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]benzoic acid
CID 17171925
N-[(4-cyanophenyl)methyl]-2-[4-(3,4-dichlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]phenoxy]acetamide
CID 170795117

Frequently Asked Questions

What is the IUPAC name of 5,7-dichloro-4-[2-[(4-cyanophenyl)methylamino]-2-oxoethoxy]naphthalene-2-carboxylic acid?
The IUPAC name of 5,7-dichloro-4-[2-[(4-cyanophenyl)methylamino]-2-oxoethoxy]naphthalene-2-carboxylic acid (CID 67479389) is 5,7-dichloro-4-[2-[(4-cyanophenyl)methylamino]-2-oxoethoxy]naphthalene-2-carboxylic acid.
What is the SMILES notation for 5,7-dichloro-4-[2-[(4-cyanophenyl)methylamino]-2-oxoethoxy]naphthalene-2-carboxylic acid?
The canonical SMILES for 5,7-dichloro-4-[2-[(4-cyanophenyl)methylamino]-2-oxoethoxy]naphthalene-2-carboxylic acid is N#Cc1ccc(CNC(=O)COc2cc(C(=O)O)cc3cc(Cl)cc(Cl)c23)cc1.
What is the InChIKey of 5,7-dichloro-4-[2-[(4-cyanophenyl)methylamino]-2-oxoethoxy]naphthalene-2-carboxylic acid?
The InChIKey is DIANINGGTCTTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N2O4/c22-16-6-14-5-15(21(27)28)7-18(20(14)17(23)8-16)29-11-19(26)25-10-13-3-1-12(9-24)2-4-13/h1-8H,10-11H2,(H,25,26)(H,27,28).
What are the key properties of 5,7-dichloro-4-[2-[(4-cyanophenyl)methylamino]-2-oxoethoxy]naphthalene-2-carboxylic acid?
5,7-dichloro-4-[2-[(4-cyanophenyl)methylamino]-2-oxoethoxy]naphthalene-2-carboxylic acid has a molecular weight of 429.26 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dichloro-4-[2-[(4-cyanophenyl)methylamino]-2-oxoethoxy]naphthalene-2-carboxylic acid is sourced from PubChem (CID 67479389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).