3-[2-[3-[2-(3-carboxy-2-hydroxyphenoxy)ethyl]-1,6-dioxa-3,9-diazacycloundec-9-yl]ethoxy]-2-hydroxybenzoic acid

C25H32N2O10 — CID 101400473

IUPAC3-[2-[3-[2-(3-carboxy-2-hydroxyphenoxy)ethyl]-1,6-dioxa-3,9-diazacycloundec-9-yl]ethoxy]-2-hydroxybenzoic acid
SMILESO=C(O)c1cccc(OCCN2CCOCCN(CCOc3cccc(C(=O)O)c3O)COCC2)c1O
InChIInChI=1S/C25H32N2O10/c28-22-18(24(30)31)3-1-5-20(22)36-15-10-26-7-12-34-13-9-27(17-35-14-8-26)11-16-37-21-6-2-4-19(23(21)29)25(32)33/h1-6,28-29H,7-17H2,(H,30,31)(H,32,33)
InChIKeyIGRKEXQZWLVTOU-UHFFFAOYSA-N
MW520.54 g/mol
LogP1.56
Rot. Bonds10

About 3-[2-[3-[2-(3-carboxy-2-hydroxyphenoxy)ethyl]-1,6-dioxa-3,9-diazacycloundec-9-yl]ethoxy]-2-hydroxybenzoic acid

3-[2-[3-[2-(3-carboxy-2-hydroxyphenoxy)ethyl]-1,6-dioxa-3,9-diazacycloundec-9-yl]ethoxy]-2-hydroxybenzoic acid (PubChem CID 101400473) has the molecular formula C25H32N2O10 and a molecular weight of 520.54 g/mol. Its IUPAC name is 3-[2-[3-[2-(3-carboxy-2-hydroxyphenoxy)ethyl]-1,6-dioxa-3,9-diazacycloundec-9-yl]ethoxy]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name3-[2-[3-[2-(3-carboxy-2-hydroxyphenoxy)ethyl]-1,6-dioxa-3,9-diazacycloundec-9-yl]ethoxy]-2-hydroxybenzoic acid
PubChem CID101400473
Molecular FormulaC25H32N2O10
Molecular Weight520.54 g/mol
Exact Mass520.21
IUPAC Name3-[2-[3-[2-(3-carboxy-2-hydroxyphenoxy)ethyl]-1,6-dioxa-3,9-diazacycloundec-9-yl]ethoxy]-2-hydroxybenzoic acid
SMILESO=C(O)c1cccc(OCCN2CCOCCN(CCOc3cccc(C(=O)O)c3O)COCC2)c1O
InChIInChI=1S/C25H32N2O10/c28-22-18(24(30)31)3-1-5-20(22)36-15-10-26-7-12-34-13-9-27(17-35-14-8-26)11-16-37-21-6-2-4-19(23(21)29)25(32)33/h1-6,28-29H,7-17H2,(H,30,31)(H,32,33)
InChIKeyIGRKEXQZWLVTOU-UHFFFAOYSA-N
XLogP1.56
TPSA158.46 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.54
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[2-(1,4-oxazepan-4-yl)ethoxy]benzoic acid
CID 55134744
3-fluoro-2-(2-morpholin-4-ylethoxy)benzoic acid
CID 112612211
2-methyl-1-[2-(2-morpholin-4-ylethoxy)phenyl]propan-1-one
CID 118041363
3-(2-morpholin-4-ylethoxy)benzene-1,2-diamine
CID 91269103
2-(4-morpholin-4-ylbutoxy)phenol
CID 10214621
2-[3-methyl-4-(2-morpholin-4-ylethoxy)phenyl]benzoic acid
CID 166265933
(E)-3-[2-chloro-6-(2-morpholin-4-ylethoxy)phenyl]prop-2-enoic acid
CID 114321214
2-(8-morpholin-4-yloctoxy)phenol
CID 10193177
2-(6-morpholin-4-ylhexoxy)phenol
CID 10149383
4-[2-(2,3-dichlorophenoxy)ethyl]morpholine
CID 869488
1-[2-[2-(2-morpholin-4-ylethoxy)ethoxy]phenyl]propan-1-one
CID 2995994
2-(2-thiomorpholin-4-ylethoxy)benzoic acid
CID 43532595

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[2-(3-carboxy-2-hydroxyphenoxy)ethyl]-1,6-dioxa-3,9-diazacycloundec-9-yl]ethoxy]-2-hydroxybenzoic acid?
The IUPAC name of 3-[2-[3-[2-(3-carboxy-2-hydroxyphenoxy)ethyl]-1,6-dioxa-3,9-diazacycloundec-9-yl]ethoxy]-2-hydroxybenzoic acid (CID 101400473) is 3-[2-[3-[2-(3-carboxy-2-hydroxyphenoxy)ethyl]-1,6-dioxa-3,9-diazacycloundec-9-yl]ethoxy]-2-hydroxybenzoic acid.
What is the SMILES notation for 3-[2-[3-[2-(3-carboxy-2-hydroxyphenoxy)ethyl]-1,6-dioxa-3,9-diazacycloundec-9-yl]ethoxy]-2-hydroxybenzoic acid?
The canonical SMILES for 3-[2-[3-[2-(3-carboxy-2-hydroxyphenoxy)ethyl]-1,6-dioxa-3,9-diazacycloundec-9-yl]ethoxy]-2-hydroxybenzoic acid is O=C(O)c1cccc(OCCN2CCOCCN(CCOc3cccc(C(=O)O)c3O)COCC2)c1O.
What is the InChIKey of 3-[2-[3-[2-(3-carboxy-2-hydroxyphenoxy)ethyl]-1,6-dioxa-3,9-diazacycloundec-9-yl]ethoxy]-2-hydroxybenzoic acid?
The InChIKey is IGRKEXQZWLVTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O10/c28-22-18(24(30)31)3-1-5-20(22)36-15-10-26-7-12-34-13-9-27(17-35-14-8-26)11-16-37-21-6-2-4-19(23(21)29)25(32)33/h1-6,28-29H,7-17H2,(H,30,31)(H,32,33).
What are the key properties of 3-[2-[3-[2-(3-carboxy-2-hydroxyphenoxy)ethyl]-1,6-dioxa-3,9-diazacycloundec-9-yl]ethoxy]-2-hydroxybenzoic acid?
3-[2-[3-[2-(3-carboxy-2-hydroxyphenoxy)ethyl]-1,6-dioxa-3,9-diazacycloundec-9-yl]ethoxy]-2-hydroxybenzoic acid has a molecular weight of 520.54 g/mol, XLogP of 1.56, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[2-(3-carboxy-2-hydroxyphenoxy)ethyl]-1,6-dioxa-3,9-diazacycloundec-9-yl]ethoxy]-2-hydroxybenzoic acid is sourced from PubChem (CID 101400473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).