5-[(2-chloroacetyl)amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;methane

C23H18ClNO6 — CID 143854626

IUPAC5-[(2-chloroacetyl)amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;methane
SMILESC.O=C(CCl)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C22H14ClNO6.CH4/c23-10-20(27)24-11-1-4-14(17(7-11)22(28)29)21-15-5-2-12(25)8-18(15)30-19-9-13(26)3-6-16(19)21;/h1-9,25H,10H2,(H,24,27)(H,28,29);1H4
InChIKeyRVMCFQFMGJQVAR-UHFFFAOYSA-N
MW439.85 g/mol
LogP4.78
Rot. Bonds4

About 5-[(2-chloroacetyl)amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;methane

5-[(2-chloroacetyl)amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;methane (PubChem CID 143854626) has the molecular formula C23H18ClNO6 and a molecular weight of 439.85 g/mol. Its IUPAC name is 5-[(2-chloroacetyl)amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;methane.

Molecular Properties

Compound Name5-[(2-chloroacetyl)amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;methane
PubChem CID143854626
Molecular FormulaC23H18ClNO6
Molecular Weight439.85 g/mol
Exact Mass439.08
IUPAC Name5-[(2-chloroacetyl)amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;methane
SMILESC.O=C(CCl)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C22H14ClNO6.CH4/c23-10-20(27)24-11-1-4-14(17(7-11)22(28)29)21-15-5-2-12(25)8-18(15)30-19-9-13(26)3-6-16(19)21;/h1-9,25H,10H2,(H,24,27)(H,28,29);1H4
InChIKeyRVMCFQFMGJQVAR-UHFFFAOYSA-N
XLogP4.78
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.85
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(dodecanoylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 59125924
5-(ethanethioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;fluoro-methyl-tritio-λ3-iodane
CID 159137947
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[2-[(2-oxo-12-sulfanyldodecyl)amino]acetyl]amino]benzoic acid
CID 101134465
5-hydrazinyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;pentane
CID 143839124
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(3-methylbutylcarbamothioylamino)benzoic acid
CID 88890510
5-(6-aminohexylcarbamothioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 162778741
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(octadecylcarbamothioylamino)benzoic acid
CID 4293820
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-(methylamino)-6-oxohexyl]carbamothioylamino]benzoic acid
CID 20719175
5-[(4-dihydroxyarsanylphenyl)carbamothioylamino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 140666457
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(4-oxopentan-2-ylcarbamothioylamino)benzoic acid
CID 90143795
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(2R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamothioylamino]benzoic acid
CID 89333437
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[(2R,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]carbamothioylamino]benzoic acid
CID 89049917

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloroacetyl)amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;methane?
The IUPAC name of 5-[(2-chloroacetyl)amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;methane (CID 143854626) is 5-[(2-chloroacetyl)amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;methane.
What is the SMILES notation for 5-[(2-chloroacetyl)amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;methane?
The canonical SMILES for 5-[(2-chloroacetyl)amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;methane is C.O=C(CCl)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.
What is the InChIKey of 5-[(2-chloroacetyl)amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;methane?
The InChIKey is RVMCFQFMGJQVAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClNO6.CH4/c23-10-20(27)24-11-1-4-14(17(7-11)22(28)29)21-15-5-2-12(25)8-18(15)30-19-9-13(26)3-6-16(19)21;/h1-9,25H,10H2,(H,24,27)(H,28,29);1H4.
What are the key properties of 5-[(2-chloroacetyl)amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;methane?
5-[(2-chloroacetyl)amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;methane has a molecular weight of 439.85 g/mol, XLogP of 4.78, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloroacetyl)amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;methane is sourced from PubChem (CID 143854626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).