4-[2-[(2-carboxyphenyl)methylamino]-2-oxoethoxy]-5,7-dichloronaphthalene-2-carboxylic acid

C21H15Cl2NO6 — CID 67479556

IUPAC4-[2-[(2-carboxyphenyl)methylamino]-2-oxoethoxy]-5,7-dichloronaphthalene-2-carboxylic acid
SMILESO=C(COc1cc(C(=O)O)cc2cc(Cl)cc(Cl)c12)NCc1ccccc1C(=O)O
InChIInChI=1S/C21H15Cl2NO6/c22-14-6-12-5-13(20(26)27)7-17(19(12)16(23)8-14)30-10-18(25)24-9-11-3-1-2-4-15(11)21(28)29/h1-8H,9-10H2,(H,24,25)(H,26,27)(H,28,29)
InChIKeyNGQONKKMTCMRSI-UHFFFAOYSA-N
MW448.26 g/mol
LogP4.24
Rot. Bonds7

About 4-[2-[(2-carboxyphenyl)methylamino]-2-oxoethoxy]-5,7-dichloronaphthalene-2-carboxylic acid

4-[2-[(2-carboxyphenyl)methylamino]-2-oxoethoxy]-5,7-dichloronaphthalene-2-carboxylic acid (PubChem CID 67479556) has the molecular formula C21H15Cl2NO6 and a molecular weight of 448.26 g/mol. Its IUPAC name is 4-[2-[(2-carboxyphenyl)methylamino]-2-oxoethoxy]-5,7-dichloronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-[(2-carboxyphenyl)methylamino]-2-oxoethoxy]-5,7-dichloronaphthalene-2-carboxylic acid
PubChem CID67479556
Molecular FormulaC21H15Cl2NO6
Molecular Weight448.26 g/mol
Exact Mass447.03
IUPAC Name4-[2-[(2-carboxyphenyl)methylamino]-2-oxoethoxy]-5,7-dichloronaphthalene-2-carboxylic acid
SMILESO=C(COc1cc(C(=O)O)cc2cc(Cl)cc(Cl)c12)NCc1ccccc1C(=O)O
InChIInChI=1S/C21H15Cl2NO6/c22-14-6-12-5-13(20(26)27)7-17(19(12)16(23)8-14)30-10-18(25)24-9-11-3-1-2-4-15(11)21(28)29/h1-8H,9-10H2,(H,24,25)(H,26,27)(H,28,29)
InChIKeyNGQONKKMTCMRSI-UHFFFAOYSA-N
XLogP4.24
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.26
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-carboxyphenyl)methoxy]-5,7-dichloronaphthalene-2-carboxylic acid
CID 67479312
5,7-dichloro-4-[2-[(4-cyanophenyl)methylamino]-2-oxoethoxy]naphthalene-2-carboxylic acid
CID 67479389
5,7-dichloro-4-[2-oxo-2-[(2-phenylcyclopropyl)amino]ethoxy]naphthalene-2-carboxylic acid
CID 67481628
3-[[[2-(2,4-dichlorophenoxy)acetyl]amino]methyl]benzoic acid
CID 108767736
5,7-dichloro-4-[2-[N-(cyanomethyl)anilino]-2-oxoethoxy]naphthalene-2-carboxylic acid
CID 87415811
2-[2-(benzylamino)-2-oxoethoxy]-5-chlorobenzoic acid
CID 45417869
2-(2,5-dichlorophenoxy)-N-[(2-fluorophenyl)methyl]acetamide
CID 8578532
4-[2-[4-(aminomethyl)-N-(carboxymethoxy)anilino]-2-oxoethoxy]-5,7-dichloronaphthalene-2-carboxylic acid
CID 87415849
N-[(2-chlorophenyl)methyl]-2-(2,3-dichlorophenoxy)acetamide
CID 2602916
N-[(2-chlorophenyl)methyl]-2-(2,4,5-trimethylphenoxy)acetamide
CID 112978021
N-[(2-chlorophenyl)methyl]-2-(2-chloro-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 3993771
2-(2,4-dichlorophenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]acetamide
CID 2986657

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-carboxyphenyl)methylamino]-2-oxoethoxy]-5,7-dichloronaphthalene-2-carboxylic acid?
The IUPAC name of 4-[2-[(2-carboxyphenyl)methylamino]-2-oxoethoxy]-5,7-dichloronaphthalene-2-carboxylic acid (CID 67479556) is 4-[2-[(2-carboxyphenyl)methylamino]-2-oxoethoxy]-5,7-dichloronaphthalene-2-carboxylic acid.
What is the SMILES notation for 4-[2-[(2-carboxyphenyl)methylamino]-2-oxoethoxy]-5,7-dichloronaphthalene-2-carboxylic acid?
The canonical SMILES for 4-[2-[(2-carboxyphenyl)methylamino]-2-oxoethoxy]-5,7-dichloronaphthalene-2-carboxylic acid is O=C(COc1cc(C(=O)O)cc2cc(Cl)cc(Cl)c12)NCc1ccccc1C(=O)O.
What is the InChIKey of 4-[2-[(2-carboxyphenyl)methylamino]-2-oxoethoxy]-5,7-dichloronaphthalene-2-carboxylic acid?
The InChIKey is NGQONKKMTCMRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2NO6/c22-14-6-12-5-13(20(26)27)7-17(19(12)16(23)8-14)30-10-18(25)24-9-11-3-1-2-4-15(11)21(28)29/h1-8H,9-10H2,(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 4-[2-[(2-carboxyphenyl)methylamino]-2-oxoethoxy]-5,7-dichloronaphthalene-2-carboxylic acid?
4-[2-[(2-carboxyphenyl)methylamino]-2-oxoethoxy]-5,7-dichloronaphthalene-2-carboxylic acid has a molecular weight of 448.26 g/mol, XLogP of 4.24, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-carboxyphenyl)methylamino]-2-oxoethoxy]-5,7-dichloronaphthalene-2-carboxylic acid is sourced from PubChem (CID 67479556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).