2-[N-(carboxymethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-2-hydroxy-5-methoxyanilino]acetic acid

C24H17Cl2NO9 — CID 88904179

IUPAC2-[N-(carboxymethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-2-hydroxy-5-methoxyanilino]acetic acid
SMILESCOc1cc(N(CC(=O)O)CC(=O)O)c(O)cc1-c1c2cc(Cl)c(=O)cc-2oc2cc(O)c(Cl)cc12
InChIInChI=1S/C24H17Cl2NO9/c1-35-19-5-15(27(8-22(31)32)9-23(33)34)18(30)4-12(19)24-10-2-13(25)16(28)6-20(10)36-21-7-17(29)14(26)3-11(21)24/h2-7,28,30H,8-9H2,1H3,(H,31,32)(H,33,34)
InChIKeyFJHJIRXKNPOFJE-UHFFFAOYSA-N
MW534.30 g/mol
LogP4.27
Rot. Bonds7

About 2-[N-(carboxymethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-2-hydroxy-5-methoxyanilino]acetic acid

2-[N-(carboxymethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-2-hydroxy-5-methoxyanilino]acetic acid (PubChem CID 88904179) has the molecular formula C24H17Cl2NO9 and a molecular weight of 534.30 g/mol. Its IUPAC name is 2-[N-(carboxymethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-2-hydroxy-5-methoxyanilino]acetic acid.

Molecular Properties

Compound Name2-[N-(carboxymethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-2-hydroxy-5-methoxyanilino]acetic acid
PubChem CID88904179
Molecular FormulaC24H17Cl2NO9
Molecular Weight534.30 g/mol
Exact Mass533.03
IUPAC Name2-[N-(carboxymethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-2-hydroxy-5-methoxyanilino]acetic acid
SMILESCOc1cc(N(CC(=O)O)CC(=O)O)c(O)cc1-c1c2cc(Cl)c(=O)cc-2oc2cc(O)c(Cl)cc12
InChIInChI=1S/C24H17Cl2NO9/c1-35-19-5-15(27(8-22(31)32)9-23(33)34)18(30)4-12(19)24-10-2-13(25)16(28)6-20(10)36-21-7-17(29)14(26)3-11(21)24/h2-7,28,30H,8-9H2,1H3,(H,31,32)(H,33,34)
InChIKeyFJHJIRXKNPOFJE-UHFFFAOYSA-N
XLogP4.27
TPSA157.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.30
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(carboxymethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-2-hydroxy-5-methoxyanilino]acetic acid?
The IUPAC name of 2-[N-(carboxymethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-2-hydroxy-5-methoxyanilino]acetic acid (CID 88904179) is 2-[N-(carboxymethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-2-hydroxy-5-methoxyanilino]acetic acid.
What is the SMILES notation for 2-[N-(carboxymethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-2-hydroxy-5-methoxyanilino]acetic acid?
The canonical SMILES for 2-[N-(carboxymethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-2-hydroxy-5-methoxyanilino]acetic acid is COc1cc(N(CC(=O)O)CC(=O)O)c(O)cc1-c1c2cc(Cl)c(=O)cc-2oc2cc(O)c(Cl)cc12.
What is the InChIKey of 2-[N-(carboxymethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-2-hydroxy-5-methoxyanilino]acetic acid?
The InChIKey is FJHJIRXKNPOFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2NO9/c1-35-19-5-15(27(8-22(31)32)9-23(33)34)18(30)4-12(19)24-10-2-13(25)16(28)6-20(10)36-21-7-17(29)14(26)3-11(21)24/h2-7,28,30H,8-9H2,1H3,(H,31,32)(H,33,34).
What are the key properties of 2-[N-(carboxymethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-2-hydroxy-5-methoxyanilino]acetic acid?
2-[N-(carboxymethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-2-hydroxy-5-methoxyanilino]acetic acid has a molecular weight of 534.30 g/mol, XLogP of 4.27, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(carboxymethyl)-4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-2-hydroxy-5-methoxyanilino]acetic acid is sourced from PubChem (CID 88904179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).