5-[bis(carboxymethyl)amino]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-hydroxybenzoic acid

C24H15F2NO10 — CID 88904003

IUPAC5-[bis(carboxymethyl)amino]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-hydroxybenzoic acid
SMILESO=C(O)CN(CC(=O)O)c1cc(C(=O)O)c(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)cc1O
InChIInChI=1S/C24H15F2NO10/c25-13-1-11-19(5-16(13)28)37-20-6-17(29)14(26)2-12(20)23(11)9-4-18(30)15(3-10(9)24(35)36)27(7-21(31)32)8-22(33)34/h1-6,28,30H,7-8H2,(H,31,32)(H,33,34)(H,35,36)
InChIKeyBRSSWGJMKVAHAH-UHFFFAOYSA-N
MW515.38 g/mol
LogP2.93
Rot. Bonds7

About 5-[bis(carboxymethyl)amino]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-hydroxybenzoic acid

5-[bis(carboxymethyl)amino]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-hydroxybenzoic acid (PubChem CID 88904003) has the molecular formula C24H15F2NO10 and a molecular weight of 515.38 g/mol. Its IUPAC name is 5-[bis(carboxymethyl)amino]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[bis(carboxymethyl)amino]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-hydroxybenzoic acid
PubChem CID88904003
Molecular FormulaC24H15F2NO10
Molecular Weight515.38 g/mol
Exact Mass515.07
IUPAC Name5-[bis(carboxymethyl)amino]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-hydroxybenzoic acid
SMILESO=C(O)CN(CC(=O)O)c1cc(C(=O)O)c(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)cc1O
InChIInChI=1S/C24H15F2NO10/c25-13-1-11-19(5-16(13)28)37-20-6-17(29)14(26)2-12(20)23(11)9-4-18(30)15(3-10(9)24(35)36)27(7-21(31)32)8-22(33)34/h1-6,28,30H,7-8H2,(H,31,32)(H,33,34)(H,35,36)
InChIKeyBRSSWGJMKVAHAH-UHFFFAOYSA-N
XLogP2.93
TPSA185.81 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.38
LogP ≤ 52.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[bis(carboxymethyl)amino]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-hydroxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[bis(carboxymethyl)amino]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-hydroxybenzoic acid?
The IUPAC name of 5-[bis(carboxymethyl)amino]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-hydroxybenzoic acid (CID 88904003) is 5-[bis(carboxymethyl)amino]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-hydroxybenzoic acid.
What is the SMILES notation for 5-[bis(carboxymethyl)amino]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-hydroxybenzoic acid?
The canonical SMILES for 5-[bis(carboxymethyl)amino]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-hydroxybenzoic acid is O=C(O)CN(CC(=O)O)c1cc(C(=O)O)c(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)cc1O.
What is the InChIKey of 5-[bis(carboxymethyl)amino]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-hydroxybenzoic acid?
The InChIKey is BRSSWGJMKVAHAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F2NO10/c25-13-1-11-19(5-16(13)28)37-20-6-17(29)14(26)2-12(20)23(11)9-4-18(30)15(3-10(9)24(35)36)27(7-21(31)32)8-22(33)34/h1-6,28,30H,7-8H2,(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 5-[bis(carboxymethyl)amino]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-hydroxybenzoic acid?
5-[bis(carboxymethyl)amino]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-hydroxybenzoic acid has a molecular weight of 515.38 g/mol, XLogP of 2.93, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis(carboxymethyl)amino]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-hydroxybenzoic acid is sourced from PubChem (CID 88904003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).