5-(dodecanoylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

C32H35NO6 — CID 59125924

IUPAC5-(dodecanoylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCCCCCCCCCCCC(=O)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C32H35NO6/c1-2-3-4-5-6-7-8-9-10-11-30(36)33-21-12-15-24(27(18-21)32(37)38)31-25-16-13-22(34)19-28(25)39-29-20-23(35)14-17-26(29)31/h12-20,34H,2-11H2,1H3,(H,33,36)(H,37,38)
InChIKeyBHQFTOWHKDOHGP-UHFFFAOYSA-N
MW529.63 g/mol
LogP7.83
Rot. Bonds13

About 5-(dodecanoylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid

5-(dodecanoylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (PubChem CID 59125924) has the molecular formula C32H35NO6 and a molecular weight of 529.63 g/mol. Its IUPAC name is 5-(dodecanoylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.

Molecular Properties

Compound Name5-(dodecanoylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
PubChem CID59125924
Molecular FormulaC32H35NO6
Molecular Weight529.63 g/mol
Exact Mass529.25
IUPAC Name5-(dodecanoylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
SMILESCCCCCCCCCCCC(=O)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1
InChIInChI=1S/C32H35NO6/c1-2-3-4-5-6-7-8-9-10-11-30(36)33-21-12-15-24(27(18-21)32(37)38)31-25-16-13-22(34)19-28(25)39-29-20-23(35)14-17-26(29)31/h12-20,34H,2-11H2,1H3,(H,33,36)(H,37,38)
InChIKeyBHQFTOWHKDOHGP-UHFFFAOYSA-N
XLogP7.83
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.63
LogP ≤ 57.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(octadecylcarbamothioylamino)benzoic acid
CID 4293820
5-hydrazinyl-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;pentane
CID 143839124
5-[(2-chloroacetyl)amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;methane
CID 143854626
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[6-(methylamino)-6-oxohexyl]carbamothioylamino]benzoic acid
CID 20719175
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[2-[(2-oxo-12-sulfanyldodecyl)amino]acetyl]amino]benzoic acid
CID 101134465
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[[(Z)-octadec-9-enoyl]amino]ethylcarbamoyl]benzoic acid
CID 122403560
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[[2-[11-oxo-11-(4-oxobutanoylamino)oxyundecyl]sulfanylacetyl]amino]benzoic acid
CID 88533059
5-(6-aminohexylcarbamothioylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 162778741
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)-4-[[2-[3-oxo-3-(propylamino)propyl]sulfanylacetyl]amino]benzoic acid
CID 11981649
5-[[2-(2-carboxyethylsulfanyl)-2-phenylacetyl]amino]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 89328492
5-[[6-(but-2-ynylamino)-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 21135138

Frequently Asked Questions

What is the IUPAC name of 5-(dodecanoylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The IUPAC name of 5-(dodecanoylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid (CID 59125924) is 5-(dodecanoylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid.
What is the SMILES notation for 5-(dodecanoylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The canonical SMILES for 5-(dodecanoylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is CCCCCCCCCCCC(=O)Nc1ccc(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c(C(=O)O)c1.
What is the InChIKey of 5-(dodecanoylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
The InChIKey is BHQFTOWHKDOHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO6/c1-2-3-4-5-6-7-8-9-10-11-30(36)33-21-12-15-24(27(18-21)32(37)38)31-25-16-13-22(34)19-28(25)39-29-20-23(35)14-17-26(29)31/h12-20,34H,2-11H2,1H3,(H,33,36)(H,37,38).
What are the key properties of 5-(dodecanoylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid?
5-(dodecanoylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid has a molecular weight of 529.63 g/mol, XLogP of 7.83, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(dodecanoylamino)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid is sourced from PubChem (CID 59125924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).