3-[2-[bis[2-(3-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid

C27H27NO9 — CID 86096219

IUPAC3-[2-[bis[2-(3-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCN(CCOc2cccc(C(=O)O)c2)CCOc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C27H27NO9/c29-25(30)19-4-1-7-22(16-19)35-13-10-28(11-14-36-23-8-2-5-20(17-23)26(31)32)12-15-37-24-9-3-6-21(18-24)27(33)34/h1-9,16-18H,10-15H2,(H,29,30)(H,31,32)(H,33,34)
InChIKeyVPAGGTHVLDDXAM-UHFFFAOYSA-N
MW509.51 g/mol
LogP3.62
Rot. Bonds15

About 3-[2-[bis[2-(3-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid

3-[2-[bis[2-(3-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid (PubChem CID 86096219) has the molecular formula C27H27NO9 and a molecular weight of 509.51 g/mol. Its IUPAC name is 3-[2-[bis[2-(3-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name3-[2-[bis[2-(3-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid
PubChem CID86096219
Molecular FormulaC27H27NO9
Molecular Weight509.51 g/mol
Exact Mass509.17
IUPAC Name3-[2-[bis[2-(3-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid
SMILESO=C(O)c1cccc(OCCN(CCOc2cccc(C(=O)O)c2)CCOc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C27H27NO9/c29-25(30)19-4-1-7-22(16-19)35-13-10-28(11-14-36-23-8-2-5-20(17-23)26(31)32)12-15-37-24-9-3-6-21(18-24)27(33)34/h1-9,16-18H,10-15H2,(H,29,30)(H,31,32)(H,33,34)
InChIKeyVPAGGTHVLDDXAM-UHFFFAOYSA-N
XLogP3.62
TPSA142.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.51
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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3-[2-[(2-amino-2-oxoethyl)-methylamino]ethoxy]benzoic acid
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3-[2-[(2-hydroxy-2-methylpropyl)-methylamino]ethoxy]benzoic acid
CID 79386793
3-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzoic acid
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3-[2-[bis(2-hydroxyethyl)amino]ethoxy]benzohydrazide
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3-[3-[2-hydroxyethyl(methyl)amino]propoxy]benzoic acid
CID 20987555
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CID 22680674
3-[3-(4-methylphenoxy)propoxy]benzoic acid
CID 63072752
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CID 63069312

Frequently Asked Questions

What is the IUPAC name of 3-[2-[bis[2-(3-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid?
The IUPAC name of 3-[2-[bis[2-(3-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid (CID 86096219) is 3-[2-[bis[2-(3-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid.
What is the SMILES notation for 3-[2-[bis[2-(3-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid?
The canonical SMILES for 3-[2-[bis[2-(3-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid is O=C(O)c1cccc(OCCN(CCOc2cccc(C(=O)O)c2)CCOc2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[2-[bis[2-(3-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid?
The InChIKey is VPAGGTHVLDDXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO9/c29-25(30)19-4-1-7-22(16-19)35-13-10-28(11-14-36-23-8-2-5-20(17-23)26(31)32)12-15-37-24-9-3-6-21(18-24)27(33)34/h1-9,16-18H,10-15H2,(H,29,30)(H,31,32)(H,33,34).
What are the key properties of 3-[2-[bis[2-(3-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid?
3-[2-[bis[2-(3-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid has a molecular weight of 509.51 g/mol, XLogP of 3.62, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[bis[2-(3-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid is sourced from PubChem (CID 86096219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).