4-[2-[bis[2-(4-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid

C27H27NO9 — CID 102331907

IUPAC4-[2-[bis[2-(4-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCN(CCOc2ccc(C(=O)O)cc2)CCOc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C27H27NO9/c29-25(30)19-1-7-22(8-2-19)35-16-13-28(14-17-36-23-9-3-20(4-10-23)26(31)32)15-18-37-24-11-5-21(6-12-24)27(33)34/h1-12H,13-18H2,(H,29,30)(H,31,32)(H,33,34)
InChIKeyLVWVJQNURDRHKE-UHFFFAOYSA-N
MW509.51 g/mol
LogP3.62
Rot. Bonds15

About 4-[2-[bis[2-(4-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid

4-[2-[bis[2-(4-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid (PubChem CID 102331907) has the molecular formula C27H27NO9 and a molecular weight of 509.51 g/mol. Its IUPAC name is 4-[2-[bis[2-(4-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-[bis[2-(4-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid
PubChem CID102331907
Molecular FormulaC27H27NO9
Molecular Weight509.51 g/mol
Exact Mass509.17
IUPAC Name4-[2-[bis[2-(4-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCN(CCOc2ccc(C(=O)O)cc2)CCOc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C27H27NO9/c29-25(30)19-1-7-22(8-2-19)35-16-13-28(14-17-36-23-9-3-20(4-10-23)26(31)32)15-18-37-24-11-5-21(6-12-24)27(33)34/h1-12H,13-18H2,(H,29,30)(H,31,32)(H,33,34)
InChIKeyLVWVJQNURDRHKE-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

Parethoxycaine
CID 7183
1,3-Bis(4-carboxyphenoxy)propane
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CID 8694
4-(Benzyloxy)benzoic acid
CID 73880
4-(2-Phenoxyethoxy)benzoic acid
CID 274547
4,4'-(1,2-Ethanediylbis(oxy))bisbenzoic acid
CID 77358
4,4'-Oxybis(benzoic acid)
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(3H)(R)-Npts
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4-Ethoxy-benzoic acid 1-methyl-2-piperidin-1-yl-ethyl ester
CID 2913384
4-[2-(2-Oxopyrrolidin-1-yl)ethoxy]benzoic acid
CID 6497235
4-[2-(Acetylamino)ethoxy]benzoic acid
CID 660645
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CID 3730344

Frequently Asked Questions

What is the IUPAC name of 4-[2-[bis[2-(4-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid?
The IUPAC name of 4-[2-[bis[2-(4-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid (CID 102331907) is 4-[2-[bis[2-(4-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-[bis[2-(4-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-[bis[2-(4-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid is O=C(O)c1ccc(OCCN(CCOc2ccc(C(=O)O)cc2)CCOc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[2-[bis[2-(4-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid?
The InChIKey is LVWVJQNURDRHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO9/c29-25(30)19-1-7-22(8-2-19)35-16-13-28(14-17-36-23-9-3-20(4-10-23)26(31)32)15-18-37-24-11-5-21(6-12-24)27(33)34/h1-12H,13-18H2,(H,29,30)(H,31,32)(H,33,34).
What are the key properties of 4-[2-[bis[2-(4-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid?
4-[2-[bis[2-(4-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 4-[2-[bis[2-(4-carboxyphenoxy)ethyl]amino]ethoxy]benzoic acid is sourced from PubChem (CID 102331907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).