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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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).