2-[2-chloro-6-hydroxy-5-[[[2-(hydroxymethyl)quinolin-8-yl]amino]methyl]-3-oxoxanthen-9-yl]terephthalic acid

C32H21ClN2O8 — CID 24872016

IUPAC2-[2-chloro-6-hydroxy-5-[[[2-(hydroxymethyl)quinolin-8-yl]amino]methyl]-3-oxoxanthen-9-yl]terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c(-c2c3cc(Cl)c(=O)cc-3oc3c(CNc4cccc5ccc(CO)nc45)c(O)ccc23)c1
InChIInChI=1S/C32H21ClN2O8/c33-23-11-21-27(12-26(23)38)43-30-19(28(21)20-10-16(31(39)40)5-7-18(20)32(41)42)8-9-25(37)22(30)13-34-24-3-1-2-15-4-6-17(14-36)35-29(15)24/h1-12,34,36-37H,13-14H2,(H,39,40)(H,41,42)
InChIKeyWEOLTQSITPANHS-UHFFFAOYSA-N
MW596.98 g/mol
LogP5.97
Rot. Bonds7

About 2-[2-chloro-6-hydroxy-5-[[[2-(hydroxymethyl)quinolin-8-yl]amino]methyl]-3-oxoxanthen-9-yl]terephthalic acid

2-[2-chloro-6-hydroxy-5-[[[2-(hydroxymethyl)quinolin-8-yl]amino]methyl]-3-oxoxanthen-9-yl]terephthalic acid (PubChem CID 24872016) has the molecular formula C32H21ClN2O8 and a molecular weight of 596.98 g/mol. Its IUPAC name is 2-[2-chloro-6-hydroxy-5-[[[2-(hydroxymethyl)quinolin-8-yl]amino]methyl]-3-oxoxanthen-9-yl]terephthalic acid.

Molecular Properties

Compound Name2-[2-chloro-6-hydroxy-5-[[[2-(hydroxymethyl)quinolin-8-yl]amino]methyl]-3-oxoxanthen-9-yl]terephthalic acid
PubChem CID24872016
Molecular FormulaC32H21ClN2O8
Molecular Weight596.98 g/mol
Exact Mass596.10
IUPAC Name2-[2-chloro-6-hydroxy-5-[[[2-(hydroxymethyl)quinolin-8-yl]amino]methyl]-3-oxoxanthen-9-yl]terephthalic acid
SMILESO=C(O)c1ccc(C(=O)O)c(-c2c3cc(Cl)c(=O)cc-3oc3c(CNc4cccc5ccc(CO)nc45)c(O)ccc23)c1
InChIInChI=1S/C32H21ClN2O8/c33-23-11-21-27(12-26(23)38)43-30-19(28(21)20-10-16(31(39)40)5-7-18(20)32(41)42)8-9-25(37)22(30)13-34-24-3-1-2-15-4-6-17(14-36)35-29(15)24/h1-12,34,36-37H,13-14H2,(H,39,40)(H,41,42)
InChIKeyWEOLTQSITPANHS-UHFFFAOYSA-N
XLogP5.97
TPSA170.19 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.98
LogP ≤ 55.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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-chloro-6-hydroxy-5-[[[2-(hydroxymethyl)quinolin-8-yl]amino]methyl]-3-oxoxanthen-9-yl]terephthalic acid?
The IUPAC name of 2-[2-chloro-6-hydroxy-5-[[[2-(hydroxymethyl)quinolin-8-yl]amino]methyl]-3-oxoxanthen-9-yl]terephthalic acid (CID 24872016) is 2-[2-chloro-6-hydroxy-5-[[[2-(hydroxymethyl)quinolin-8-yl]amino]methyl]-3-oxoxanthen-9-yl]terephthalic acid.
What is the SMILES notation for 2-[2-chloro-6-hydroxy-5-[[[2-(hydroxymethyl)quinolin-8-yl]amino]methyl]-3-oxoxanthen-9-yl]terephthalic acid?
The canonical SMILES for 2-[2-chloro-6-hydroxy-5-[[[2-(hydroxymethyl)quinolin-8-yl]amino]methyl]-3-oxoxanthen-9-yl]terephthalic acid is O=C(O)c1ccc(C(=O)O)c(-c2c3cc(Cl)c(=O)cc-3oc3c(CNc4cccc5ccc(CO)nc45)c(O)ccc23)c1.
What is the InChIKey of 2-[2-chloro-6-hydroxy-5-[[[2-(hydroxymethyl)quinolin-8-yl]amino]methyl]-3-oxoxanthen-9-yl]terephthalic acid?
The InChIKey is WEOLTQSITPANHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21ClN2O8/c33-23-11-21-27(12-26(23)38)43-30-19(28(21)20-10-16(31(39)40)5-7-18(20)32(41)42)8-9-25(37)22(30)13-34-24-3-1-2-15-4-6-17(14-36)35-29(15)24/h1-12,34,36-37H,13-14H2,(H,39,40)(H,41,42).
What are the key properties of 2-[2-chloro-6-hydroxy-5-[[[2-(hydroxymethyl)quinolin-8-yl]amino]methyl]-3-oxoxanthen-9-yl]terephthalic acid?
2-[2-chloro-6-hydroxy-5-[[[2-(hydroxymethyl)quinolin-8-yl]amino]methyl]-3-oxoxanthen-9-yl]terephthalic acid has a molecular weight of 596.98 g/mol, XLogP of 5.97, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-hydroxy-5-[[[2-(hydroxymethyl)quinolin-8-yl]amino]methyl]-3-oxoxanthen-9-yl]terephthalic acid is sourced from PubChem (CID 24872016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).