5-carbamoyl-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;prop-1-yne

C24H15F2NO6 — CID 143639076

IUPAC5-carbamoyl-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;prop-1-yne
SMILESC#CC.NC(=O)c1ccc(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)c(C(=O)O)c1
InChIInChI=1S/C21H11F2NO6.C3H4/c22-13-4-11-17(6-15(13)25)30-18-7-16(26)14(23)5-12(18)19(11)9-2-1-8(20(24)27)3-10(9)21(28)29;1-3-2/h1-7,25H,(H2,24,27)(H,28,29);1H,2H3
InChIKeyVEIZPIBCLSKOPO-UHFFFAOYSA-N
MW451.38 g/mol
LogP3.99
Rot. Bonds3

About 5-carbamoyl-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;prop-1-yne

5-carbamoyl-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;prop-1-yne (PubChem CID 143639076) has the molecular formula C24H15F2NO6 and a molecular weight of 451.38 g/mol. Its IUPAC name is 5-carbamoyl-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;prop-1-yne.

Molecular Properties

Compound Name5-carbamoyl-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;prop-1-yne
PubChem CID143639076
Molecular FormulaC24H15F2NO6
Molecular Weight451.38 g/mol
Exact Mass451.09
IUPAC Name5-carbamoyl-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;prop-1-yne
SMILESC#CC.NC(=O)c1ccc(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)c(C(=O)O)c1
InChIInChI=1S/C21H11F2NO6.C3H4/c22-13-4-11-17(6-15(13)25)30-18-7-16(26)14(23)5-12(18)19(11)9-2-1-8(20(24)27)3-10(9)21(28)29;1-3-2/h1-7,25H,(H2,24,27)(H,28,29);1H,2H3
InChIKeyVEIZPIBCLSKOPO-UHFFFAOYSA-N
XLogP3.99
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.38
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[2-[(4,6-diamino-1,3,5-triazin-2-yl)amino]ethylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 163860074
5-[bis(carboxymethyl)amino]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-hydroxybenzoic acid
CID 88904003
5-[[4-[bis(carboxymethyl)amino]-3-[2-[2-[bis(carboxymethyl)amino]-5-methylphenoxy]ethoxy]phenyl]methylcarbamoyl]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid
CID 46869036
4-(2,7-dibutyl-3-hydroxy-6-oxoxanthen-9-yl)benzene-1,3-dicarboxylic acid;ethane
CID 166140379
2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[[1-(methylamino)-1-oxo-3-phosphonooxypropan-2-yl]carbamoyl]benzoic acid
CID 58978876
2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyl]benzoic acid
CID 25229603
2,7-difluoro-6-hydroxy-9-[4-(9-methyldecanoyl)phenyl]xanthen-3-one
CID 159277905
2,7-difluoro-6-hydroxy-9-(3-propan-2-ylphenyl)xanthen-3-one
CID 130353464
2-(2,7-diethyl-3-hydroxy-6-oxoxanthen-9-yl)-5-(2,5-dioxocyclopentyl)oxycarbonylbenzoic acid
CID 10186645
2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[(E)-2-(7-hydroxy-1-methyl-5,6,7,8,9,10-hexahydrocycloocta[d]pyridazin-4-yl)ethenyl]benzoic acid
CID 122453921
5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-hydroxy-2,7-dimethyl-6-oxoxanthen-9-yl)benzoic acid
CID 162206719
9-[3-amino-2-carboxy-4-(methylamino)phenyl]-2,7-difluoro-6-oxoxanthen-3-olate
CID 102140076

Frequently Asked Questions

What is the IUPAC name of 5-carbamoyl-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;prop-1-yne?
The IUPAC name of 5-carbamoyl-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;prop-1-yne (CID 143639076) is 5-carbamoyl-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;prop-1-yne.
What is the SMILES notation for 5-carbamoyl-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;prop-1-yne?
The canonical SMILES for 5-carbamoyl-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;prop-1-yne is C#CC.NC(=O)c1ccc(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)c(C(=O)O)c1.
What is the InChIKey of 5-carbamoyl-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;prop-1-yne?
The InChIKey is VEIZPIBCLSKOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F2NO6.C3H4/c22-13-4-11-17(6-15(13)25)30-18-7-16(26)14(23)5-12(18)19(11)9-2-1-8(20(24)27)3-10(9)21(28)29;1-3-2/h1-7,25H,(H2,24,27)(H,28,29);1H,2H3.
What are the key properties of 5-carbamoyl-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;prop-1-yne?
5-carbamoyl-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;prop-1-yne has a molecular weight of 451.38 g/mol, XLogP of 3.99, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carbamoyl-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;prop-1-yne is sourced from PubChem (CID 143639076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).