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

C35H27F3N2O13 — CID 24802868

IUPAC2-[2-[2-[2-[bis(carboxymethyl)amino]-5-fluorophenoxy]ethoxy]-N-(carboxymethyl)-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)anilino]acetic acid
SMILESO=C(O)CN(CC(=O)O)c1ccc(F)cc1OCCOc1cc(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)ccc1N(CC(=O)O)CC(=O)O
InChIInChI=1S/C35H27F3N2O13/c36-18-2-4-24(40(15-33(47)48)16-34(49)50)30(8-18)52-6-5-51-29-7-17(1-3-23(29)39(13-31(43)44)14-32(45)46)35-19-9-21(37)25(41)11-27(19)53-28-12-26(42)22(38)10-20(28)35/h1-4,7-12,41H,5-6,13-16H2,(H,43,44)(H,45,46)(H,47,48)(H,49,50)
InChIKeyPITMCSLKSXHPOA-UHFFFAOYSA-N
MW740.60 g/mol
LogP4.10
Rot. Bonds16

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

2-[2-[2-[2-[bis(carboxymethyl)amino]-5-fluorophenoxy]ethoxy]-N-(carboxymethyl)-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)anilino]acetic acid (PubChem CID 24802868) has the molecular formula C35H27F3N2O13 and a molecular weight of 740.60 g/mol. Its IUPAC name is 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-fluorophenoxy]ethoxy]-N-(carboxymethyl)-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)anilino]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[2-[bis(carboxymethyl)amino]-5-fluorophenoxy]ethoxy]-N-(carboxymethyl)-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)anilino]acetic acid
PubChem CID24802868
Molecular FormulaC35H27F3N2O13
Molecular Weight740.60 g/mol
Exact Mass740.15
IUPAC Name2-[2-[2-[2-[bis(carboxymethyl)amino]-5-fluorophenoxy]ethoxy]-N-(carboxymethyl)-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)anilino]acetic acid
SMILESO=C(O)CN(CC(=O)O)c1ccc(F)cc1OCCOc1cc(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)ccc1N(CC(=O)O)CC(=O)O
InChIInChI=1S/C35H27F3N2O13/c36-18-2-4-24(40(15-33(47)48)16-34(49)50)30(8-18)52-6-5-51-29-7-17(1-3-23(29)39(13-31(43)44)14-32(45)46)35-19-9-21(37)25(41)11-27(19)53-28-12-26(42)22(38)10-20(28)35/h1-4,7-12,41H,5-6,13-16H2,(H,43,44)(H,45,46)(H,47,48)(H,49,50)
InChIKeyPITMCSLKSXHPOA-UHFFFAOYSA-N
XLogP4.10
TPSA224.58 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.60
LogP ≤ 54.10
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-fluorophenoxy]ethoxy]-N-(carboxymethyl)-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)anilino]acetic acid?
The IUPAC name of 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-fluorophenoxy]ethoxy]-N-(carboxymethyl)-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)anilino]acetic acid (CID 24802868) is 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-fluorophenoxy]ethoxy]-N-(carboxymethyl)-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)anilino]acetic acid.
What is the SMILES notation for 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-fluorophenoxy]ethoxy]-N-(carboxymethyl)-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)anilino]acetic acid?
The canonical SMILES for 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-fluorophenoxy]ethoxy]-N-(carboxymethyl)-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)anilino]acetic acid is O=C(O)CN(CC(=O)O)c1ccc(F)cc1OCCOc1cc(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)ccc1N(CC(=O)O)CC(=O)O.
What is the InChIKey of 2-[2-[2-[2-[bis(carboxymethyl)amino]-5-fluorophenoxy]ethoxy]-N-(carboxymethyl)-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)anilino]acetic acid?
The InChIKey is PITMCSLKSXHPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27F3N2O13/c36-18-2-4-24(40(15-33(47)48)16-34(49)50)30(8-18)52-6-5-51-29-7-17(1-3-23(29)39(13-31(43)44)14-32(45)46)35-19-9-21(37)25(41)11-27(19)53-28-12-26(42)22(38)10-20(28)35/h1-4,7-12,41H,5-6,13-16H2,(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-fluorophenoxy]ethoxy]-N-(carboxymethyl)-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)anilino]acetic acid?
2-[2-[2-[2-[bis(carboxymethyl)amino]-5-fluorophenoxy]ethoxy]-N-(carboxymethyl)-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)anilino]acetic acid has a molecular weight of 740.60 g/mol, XLogP of 4.10, 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-fluorophenoxy]ethoxy]-N-(carboxymethyl)-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)anilino]acetic acid is sourced from PubChem (CID 24802868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).