2-[2-[2-[2-[bis(carboxymethyl)amino]-5-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid

C36H30F2N2O13 — CID 25058176

IUPAC2-[2-[2-[2-[bis(carboxymethyl)amino]-5-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid
SMILESCc1ccc(N(CC(=O)O)CC(=O)O)c(OCCOc2cc(-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)ccc2N(CC(=O)O)CC(=O)O)c1
InChIInChI=1S/C36H30F2N2O13/c1-18-2-4-24(39(14-32(43)44)15-33(45)46)30(8-18)51-6-7-52-31-9-19(3-5-25(31)40(16-34(47)48)17-35(49)50)36-20-10-22(37)26(41)12-28(20)53-29-13-27(42)23(38)11-21(29)36/h2-5,8-13,41H,6-7,14-17H2,1H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)
InChIKeyOUVXYXNWSVIOSJ-UHFFFAOYSA-N
MW736.63 g/mol
LogP4.27
Rot. Bonds16

About 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid

2-[2-[2-[2-[bis(carboxymethyl)amino]-5-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid (PubChem CID 25058176) has the molecular formula C36H30F2N2O13 and a molecular weight of 736.63 g/mol. Its IUPAC name is 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[2-[bis(carboxymethyl)amino]-5-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid
PubChem CID25058176
Molecular FormulaC36H30F2N2O13
Molecular Weight736.63 g/mol
Exact Mass736.17
IUPAC Name2-[2-[2-[2-[bis(carboxymethyl)amino]-5-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid
SMILESCc1ccc(N(CC(=O)O)CC(=O)O)c(OCCOc2cc(-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)ccc2N(CC(=O)O)CC(=O)O)c1
InChIInChI=1S/C36H30F2N2O13/c1-18-2-4-24(39(14-32(43)44)15-33(45)46)30(8-18)51-6-7-52-31-9-19(3-5-25(31)40(16-34(47)48)17-35(49)50)36-20-10-22(37)26(41)12-28(20)53-29-13-27(42)23(38)11-21(29)36/h2-5,8-13,41H,6-7,14-17H2,1H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)
InChIKeyOUVXYXNWSVIOSJ-UHFFFAOYSA-N
XLogP4.27
TPSA224.58 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.63
LogP ≤ 54.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid?
The IUPAC name of 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid (CID 25058176) is 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid.
What is the SMILES notation for 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid?
The canonical SMILES for 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid is Cc1ccc(N(CC(=O)O)CC(=O)O)c(OCCOc2cc(-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)ccc2N(CC(=O)O)CC(=O)O)c1.
What is the InChIKey of 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid?
The InChIKey is OUVXYXNWSVIOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F2N2O13/c1-18-2-4-24(39(14-32(43)44)15-33(45)46)30(8-18)51-6-7-52-31-9-19(3-5-25(31)40(16-34(47)48)17-35(49)50)36-20-10-22(37)26(41)12-28(20)53-29-13-27(42)23(38)11-21(29)36/h2-5,8-13,41H,6-7,14-17H2,1H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50).
What are the key properties of 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid?
2-[2-[2-[2-[bis(carboxymethyl)amino]-5-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid has a molecular weight of 736.63 g/mol, XLogP of 4.27, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)phenoxy]ethoxy]-N-(carboxymethyl)-4-methylanilino]acetic acid is sourced from PubChem (CID 25058176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).