4-(heptylcarbamoyl)-2-(3-oxido-6-oxoxanthen-9-yl)benzoate

C28H25NO6-2 — CID 59113869

IUPAC4-(heptylcarbamoyl)-2-(3-oxido-6-oxoxanthen-9-yl)benzoate
SMILESCCCCCCCNC(=O)c1ccc(C(=O)[O-])c(-c2c3ccc(=O)cc-3oc3cc([O-])ccc23)c1
InChIInChI=1S/C28H27NO6/c1-2-3-4-5-6-13-29-27(32)17-7-10-20(28(33)34)23(14-17)26-21-11-8-18(30)15-24(21)35-25-16-19(31)9-12-22(25)26/h7-12,14-16,30H,2-6,13H2,1H3,(H,29,32)(H,33,34)/p-2
InChIKeyHXVRTCHOKFYKSQ-UHFFFAOYSA-L
MW471.51 g/mol
LogP3.70
Rot. Bonds9

About 4-(heptylcarbamoyl)-2-(3-oxido-6-oxoxanthen-9-yl)benzoate

4-(heptylcarbamoyl)-2-(3-oxido-6-oxoxanthen-9-yl)benzoate (PubChem CID 59113869) has the molecular formula C28H25NO6-2 and a molecular weight of 471.51 g/mol. Its IUPAC name is 4-(heptylcarbamoyl)-2-(3-oxido-6-oxoxanthen-9-yl)benzoate.

Molecular Properties

Compound Name4-(heptylcarbamoyl)-2-(3-oxido-6-oxoxanthen-9-yl)benzoate
PubChem CID59113869
Molecular FormulaC28H25NO6-2
Molecular Weight471.51 g/mol
Exact Mass471.17
IUPAC Name4-(heptylcarbamoyl)-2-(3-oxido-6-oxoxanthen-9-yl)benzoate
SMILESCCCCCCCNC(=O)c1ccc(C(=O)[O-])c(-c2c3ccc(=O)cc-3oc3cc([O-])ccc23)c1
InChIInChI=1S/C28H27NO6/c1-2-3-4-5-6-13-29-27(32)17-7-10-20(28(33)34)23(14-17)26-21-11-8-18(30)15-24(21)35-25-16-19(31)9-12-22(25)26/h7-12,14-16,30H,2-6,13H2,1H3,(H,29,32)(H,33,34)/p-2
InChIKeyHXVRTCHOKFYKSQ-UHFFFAOYSA-L
XLogP3.70
TPSA122.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl 4-(heptylcarbamoyl)-2-(3-methylperoxy-6-oxoxanthen-9-yl)benzenecarboperoxoate
CID 142175002
azanium;methane;5-(methylcarbamoyl)-2-(3-oxido-6-oxoxanthen-9-yl)benzoate
CID 161121265
9-[2-carboxy-4-[[6-(2,5-dioxopyrrolidin-1-yl)oxy-6-oxohexyl]carbamoyl]phenyl]-6-oxoxanthen-3-olate
CID 101053917
disodium;2-(3-oxido-6-oxoxanthen-9-yl)benzoate;dihydrate
CID 43833461
trisodium;carbanide;carbon dioxide;2-(3-oxido-6-oxoxanthen-9-yl)benzoate
CID 157469630
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[[(Z)-octadec-9-enoyl]amino]ethylcarbamoyl]benzoic acid
CID 122403560
5-[(4-carboxy-4-oxobutyl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58362055
5-[[6-(but-2-ynylamino)-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 21135138
4-[2-[2-[dimethyl-[2-(trimethylazaniumyl)ethyl]azaniumyl]ethyl-dimethylazaniumyl]ethylcarbamothioyl]-2-(3-methyl-6-oxoxanthen-9-yl)benzoate
CID 58352476
4-[[6-[2-[2-(6-chlorohexoxy)ethoxy]ethylamino]-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;1,2-diethoxyethane;ethane
CID 142932763
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-(octadecylcarbamothioylamino)benzoic acid
CID 4293820
9-(5-amino-2-carboxyphenyl)-6-oxoxanthen-3-olate
CID 59227798

Frequently Asked Questions

What is the IUPAC name of 4-(heptylcarbamoyl)-2-(3-oxido-6-oxoxanthen-9-yl)benzoate?
The IUPAC name of 4-(heptylcarbamoyl)-2-(3-oxido-6-oxoxanthen-9-yl)benzoate (CID 59113869) is 4-(heptylcarbamoyl)-2-(3-oxido-6-oxoxanthen-9-yl)benzoate.
What is the SMILES notation for 4-(heptylcarbamoyl)-2-(3-oxido-6-oxoxanthen-9-yl)benzoate?
The canonical SMILES for 4-(heptylcarbamoyl)-2-(3-oxido-6-oxoxanthen-9-yl)benzoate is CCCCCCCNC(=O)c1ccc(C(=O)[O-])c(-c2c3ccc(=O)cc-3oc3cc([O-])ccc23)c1.
What is the InChIKey of 4-(heptylcarbamoyl)-2-(3-oxido-6-oxoxanthen-9-yl)benzoate?
The InChIKey is HXVRTCHOKFYKSQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H27NO6/c1-2-3-4-5-6-13-29-27(32)17-7-10-20(28(33)34)23(14-17)26-21-11-8-18(30)15-24(21)35-25-16-19(31)9-12-22(25)26/h7-12,14-16,30H,2-6,13H2,1H3,(H,29,32)(H,33,34)/p-2.
What are the key properties of 4-(heptylcarbamoyl)-2-(3-oxido-6-oxoxanthen-9-yl)benzoate?
4-(heptylcarbamoyl)-2-(3-oxido-6-oxoxanthen-9-yl)benzoate has a molecular weight of 471.51 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(heptylcarbamoyl)-2-(3-oxido-6-oxoxanthen-9-yl)benzoate is sourced from PubChem (CID 59113869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).