2-[2-[2-[3-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]-N-(carboxymethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)anilino]acetic acid

C36H30Cl2N2O13 — CID 3654105

IUPAC2-[2-[2-[3-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]-N-(carboxymethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)anilino]acetic acid
SMILESCc1cc(OCCOc2cc(-c3c4cc(Cl)c(=O)cc-4oc4cc(O)c(Cl)cc34)ccc2N(CC(=O)O)CC(=O)O)cc(N(CC(=O)O)CC(=O)O)c1
InChIInChI=1S/C36H30Cl2N2O13/c1-18-6-20(39(14-32(43)44)15-33(45)46)9-21(7-18)51-4-5-52-31-8-19(2-3-26(31)40(16-34(47)48)17-35(49)50)36-22-10-24(37)27(41)12-29(22)53-30-13-28(42)25(38)11-23(30)36/h2-3,6-13,41H,4-5,14-17H2,1H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)
InChIKeyLJSYXNICOAKFMA-UHFFFAOYSA-N
MW769.54 g/mol
LogP5.29
Rot. Bonds16

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

2-[2-[2-[3-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]-N-(carboxymethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)anilino]acetic acid (PubChem CID 3654105) has the molecular formula C36H30Cl2N2O13 and a molecular weight of 769.54 g/mol. Its IUPAC name is 2-[2-[2-[3-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]-N-(carboxymethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)anilino]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[3-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]-N-(carboxymethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)anilino]acetic acid
PubChem CID3654105
Molecular FormulaC36H30Cl2N2O13
Molecular Weight769.54 g/mol
Exact Mass768.11
IUPAC Name2-[2-[2-[3-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]-N-(carboxymethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)anilino]acetic acid
SMILESCc1cc(OCCOc2cc(-c3c4cc(Cl)c(=O)cc-4oc4cc(O)c(Cl)cc34)ccc2N(CC(=O)O)CC(=O)O)cc(N(CC(=O)O)CC(=O)O)c1
InChIInChI=1S/C36H30Cl2N2O13/c1-18-6-20(39(14-32(43)44)15-33(45)46)9-21(7-18)51-4-5-52-31-8-19(2-3-26(31)40(16-34(47)48)17-35(49)50)36-22-10-24(37)27(41)12-29(22)53-30-13-28(42)25(38)11-23(30)36/h2-3,6-13,41H,4-5,14-17H2,1H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)
InChIKeyLJSYXNICOAKFMA-UHFFFAOYSA-N
XLogP5.29
TPSA224.58 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500769.54
LogP ≤ 55.29
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-[3-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]-N-(carboxymethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)anilino]acetic acid?
The IUPAC name of 2-[2-[2-[3-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]-N-(carboxymethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)anilino]acetic acid (CID 3654105) is 2-[2-[2-[3-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]-N-(carboxymethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)anilino]acetic acid.
What is the SMILES notation for 2-[2-[2-[3-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]-N-(carboxymethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)anilino]acetic acid?
The canonical SMILES for 2-[2-[2-[3-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]-N-(carboxymethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)anilino]acetic acid is Cc1cc(OCCOc2cc(-c3c4cc(Cl)c(=O)cc-4oc4cc(O)c(Cl)cc34)ccc2N(CC(=O)O)CC(=O)O)cc(N(CC(=O)O)CC(=O)O)c1.
What is the InChIKey of 2-[2-[2-[3-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]-N-(carboxymethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)anilino]acetic acid?
The InChIKey is LJSYXNICOAKFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30Cl2N2O13/c1-18-6-20(39(14-32(43)44)15-33(45)46)9-21(7-18)51-4-5-52-31-8-19(2-3-26(31)40(16-34(47)48)17-35(49)50)36-22-10-24(37)27(41)12-29(22)53-30-13-28(42)25(38)11-23(30)36/h2-3,6-13,41H,4-5,14-17H2,1H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50).
What are the key properties of 2-[2-[2-[3-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]-N-(carboxymethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)anilino]acetic acid?
2-[2-[2-[3-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]-N-(carboxymethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)anilino]acetic acid has a molecular weight of 769.54 g/mol, XLogP of 5.29, 16 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[3-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]-N-(carboxymethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)anilino]acetic acid is sourced from PubChem (CID 3654105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).