2-(2,7-diethyl-3-hydroxy-6-oxoxanthen-9-yl)-5-[(2-iodoacetyl)amino]benzoic acid

C26H22INO6 — CID 101448510

IUPAC2-(2,7-diethyl-3-hydroxy-6-oxoxanthen-9-yl)-5-[(2-iodoacetyl)amino]benzoic acid
SMILESCCc1cc2c(-c3ccc(NC(=O)CI)cc3C(=O)O)c3cc(CC)c(=O)cc-3oc2cc1O
InChIInChI=1S/C26H22INO6/c1-3-13-7-18-22(10-20(13)29)34-23-11-21(30)14(4-2)8-19(23)25(18)16-6-5-15(28-24(31)12-27)9-17(16)26(32)33/h5-11,29H,3-4,12H2,1-2H3,(H,28,31)(H,32,33)
InChIKeyZYBSYYSTNRJNKS-UHFFFAOYSA-N
MW571.37 g/mol
LogP5.47
Rot. Bonds6

About 2-(2,7-diethyl-3-hydroxy-6-oxoxanthen-9-yl)-5-[(2-iodoacetyl)amino]benzoic acid

2-(2,7-diethyl-3-hydroxy-6-oxoxanthen-9-yl)-5-[(2-iodoacetyl)amino]benzoic acid (PubChem CID 101448510) has the molecular formula C26H22INO6 and a molecular weight of 571.37 g/mol. Its IUPAC name is 2-(2,7-diethyl-3-hydroxy-6-oxoxanthen-9-yl)-5-[(2-iodoacetyl)amino]benzoic acid.

Molecular Properties

Compound Name2-(2,7-diethyl-3-hydroxy-6-oxoxanthen-9-yl)-5-[(2-iodoacetyl)amino]benzoic acid
PubChem CID101448510
Molecular FormulaC26H22INO6
Molecular Weight571.37 g/mol
Exact Mass571.05
IUPAC Name2-(2,7-diethyl-3-hydroxy-6-oxoxanthen-9-yl)-5-[(2-iodoacetyl)amino]benzoic acid
SMILESCCc1cc2c(-c3ccc(NC(=O)CI)cc3C(=O)O)c3cc(CC)c(=O)cc-3oc2cc1O
InChIInChI=1S/C26H22INO6/c1-3-13-7-18-22(10-20(13)29)34-23-11-21(30)14(4-2)8-19(23)25(18)16-6-5-15(28-24(31)12-27)9-17(16)26(32)33/h5-11,29H,3-4,12H2,1-2H3,(H,28,31)(H,32,33)
InChIKeyZYBSYYSTNRJNKS-UHFFFAOYSA-N
XLogP5.47
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.37
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,7-diethyl-3-hydroxy-6-oxoxanthen-9-yl)-5-(2,5-dioxocyclopentyl)oxycarbonylbenzoic acid
CID 10186645
4-(2,7-dibutyl-3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;ethane
CID 166140379
4-[[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]phenoxy]ethoxy]phenyl]carbamoyl]-2-(2,7-diethyl-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 166140386
5-(dodecanoylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 59125924
5-[(2-chloroacetyl)amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;methane
CID 143854626
5-carbamoyl-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;prop-1-yne
CID 143639076
5-hydrazinyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;pentane
CID 143839124
2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-5-nitrobenzoic acid
CID 102287995
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(octadecylcarbamothioylamino)benzoic acid
CID 4293820
9-[4-[[2-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetyl]amino]-2-carboxyphenyl]-6-oxoxanthen-3-olate
CID 102095945
4-[2-[3-(3-azidopropylamino)-3-oxopropyl]-3-hydroxy-6-oxoxanthen-9-yl]benzene-1,3-dicarboxylic acid
CID 118509228
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[2-[(2-oxo-12-sulfanyldodecyl)amino]acetyl]amino]benzoic acid
CID 101134465

Frequently Asked Questions

What is the IUPAC name of 2-(2,7-diethyl-3-hydroxy-6-oxoxanthen-9-yl)-5-[(2-iodoacetyl)amino]benzoic acid?
The IUPAC name of 2-(2,7-diethyl-3-hydroxy-6-oxoxanthen-9-yl)-5-[(2-iodoacetyl)amino]benzoic acid (CID 101448510) is 2-(2,7-diethyl-3-hydroxy-6-oxoxanthen-9-yl)-5-[(2-iodoacetyl)amino]benzoic acid.
What is the SMILES notation for 2-(2,7-diethyl-3-hydroxy-6-oxoxanthen-9-yl)-5-[(2-iodoacetyl)amino]benzoic acid?
The canonical SMILES for 2-(2,7-diethyl-3-hydroxy-6-oxoxanthen-9-yl)-5-[(2-iodoacetyl)amino]benzoic acid is CCc1cc2c(-c3ccc(NC(=O)CI)cc3C(=O)O)c3cc(CC)c(=O)cc-3oc2cc1O.
What is the InChIKey of 2-(2,7-diethyl-3-hydroxy-6-oxoxanthen-9-yl)-5-[(2-iodoacetyl)amino]benzoic acid?
The InChIKey is ZYBSYYSTNRJNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22INO6/c1-3-13-7-18-22(10-20(13)29)34-23-11-21(30)14(4-2)8-19(23)25(18)16-6-5-15(28-24(31)12-27)9-17(16)26(32)33/h5-11,29H,3-4,12H2,1-2H3,(H,28,31)(H,32,33).
What are the key properties of 2-(2,7-diethyl-3-hydroxy-6-oxoxanthen-9-yl)-5-[(2-iodoacetyl)amino]benzoic acid?
2-(2,7-diethyl-3-hydroxy-6-oxoxanthen-9-yl)-5-[(2-iodoacetyl)amino]benzoic acid has a molecular weight of 571.37 g/mol, XLogP of 5.47, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,7-diethyl-3-hydroxy-6-oxoxanthen-9-yl)-5-[(2-iodoacetyl)amino]benzoic acid is sourced from PubChem (CID 101448510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).