[2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(prop-2-ynylcarbamoyl)phenyl] formate

C24H15NO6 — CID 88578532

IUPAC[2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(prop-2-ynylcarbamoyl)phenyl] formate
SMILESC#CCNC(=O)c1ccc(OC=O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1
InChIInChI=1S/C24H15NO6/c1-2-9-25-24(29)14-3-8-20(30-13-26)19(10-14)23-17-6-4-15(27)11-21(17)31-22-12-16(28)5-7-18(22)23/h1,3-8,10-13,27H,9H2,(H,25,29)
InChIKeyYFCNDGQNUBXSSM-UHFFFAOYSA-N
MW413.39 g/mol
LogP3.17
Rot. Bonds5

About [2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(prop-2-ynylcarbamoyl)phenyl] formate

[2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(prop-2-ynylcarbamoyl)phenyl] formate (PubChem CID 88578532) has the molecular formula C24H15NO6 and a molecular weight of 413.39 g/mol. Its IUPAC name is [2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(prop-2-ynylcarbamoyl)phenyl] formate.

Molecular Properties

Compound Name[2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(prop-2-ynylcarbamoyl)phenyl] formate
PubChem CID88578532
Molecular FormulaC24H15NO6
Molecular Weight413.39 g/mol
Exact Mass413.09
IUPAC Name[2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(prop-2-ynylcarbamoyl)phenyl] formate
SMILESC#CCNC(=O)c1ccc(OC=O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1
InChIInChI=1S/C24H15NO6/c1-2-9-25-24(29)14-3-8-20(30-13-26)19(10-14)23-17-6-4-15(27)11-21(17)31-22-12-16(28)5-7-18(22)23/h1,3-8,10-13,27H,9H2,(H,25,29)
InChIKeyYFCNDGQNUBXSSM-UHFFFAOYSA-N
XLogP3.17
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxy-6-oxoxanthen-9-yl)-5-(prop-2-ynylcarbamoyl)benzoic acid
CID 89165092
5-[[6-(but-2-ynylamino)-6-oxohexyl]carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 21135138
5-[(4-carboxy-4-oxobutyl)carbamoyl]-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58362055
(2S)-6-amino-2-[[4-formyloxy-3-(3-hydroxy-6-oxoxanthen-9-yl)phenyl]iminocarbamoylamino]hexanoic acid
CID 156629343
hydrazine;5-(hydrazinecarbonyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;4-(3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;hydrate
CID 158107197
9-[5-(2,2-dimethylpropanoyl)-2-methylphenyl]-6-hydroxyxanthen-3-one
CID 165002181
3-acetyl-4-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 58071236
2-(3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[[(Z)-octadec-9-enoyl]amino]ethylcarbamoyl]benzoic acid
CID 122403560
CID 177485324
CID 177485324
4-(2-aminoacetyl)-2-(3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 87132005
ethane;6-hydroxy-9-(4-methoxy-2-methylphenyl)xanthen-3-one
CID 145310419
4-(3-hydroxy-6-oxoxanthen-9-yl)-3-(trihydroxymethyl)benzoic acid
CID 20793710

Frequently Asked Questions

What is the IUPAC name of [2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(prop-2-ynylcarbamoyl)phenyl] formate?
The IUPAC name of [2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(prop-2-ynylcarbamoyl)phenyl] formate (CID 88578532) is [2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(prop-2-ynylcarbamoyl)phenyl] formate.
What is the SMILES notation for [2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(prop-2-ynylcarbamoyl)phenyl] formate?
The canonical SMILES for [2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(prop-2-ynylcarbamoyl)phenyl] formate is C#CCNC(=O)c1ccc(OC=O)c(-c2c3ccc(=O)cc-3oc3cc(O)ccc23)c1.
What is the InChIKey of [2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(prop-2-ynylcarbamoyl)phenyl] formate?
The InChIKey is YFCNDGQNUBXSSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15NO6/c1-2-9-25-24(29)14-3-8-20(30-13-26)19(10-14)23-17-6-4-15(27)11-21(17)31-22-12-16(28)5-7-18(22)23/h1,3-8,10-13,27H,9H2,(H,25,29).
What are the key properties of [2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(prop-2-ynylcarbamoyl)phenyl] formate?
[2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(prop-2-ynylcarbamoyl)phenyl] formate has a molecular weight of 413.39 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-hydroxy-6-oxoxanthen-9-yl)-4-(prop-2-ynylcarbamoyl)phenyl] formate is sourced from PubChem (CID 88578532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).