4-[[2-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]methyl]benzoic acid

C27H24O6 — CID 1293332

IUPAC4-[[2-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]methyl]benzoic acid
SMILESO=C1CCCC2=C1C(c1ccccc1OCc1ccc(C(=O)O)cc1)C1=C(CCCC1=O)O2
InChIInChI=1S/C27H24O6/c28-19-6-3-9-22-25(19)24(26-20(29)7-4-10-23(26)33-22)18-5-1-2-8-21(18)32-15-16-11-13-17(14-12-16)27(30)31/h1-2,5,8,11-14,24H,3-4,6-7,9-10,15H2,(H,30,31)
InChIKeyRYSXQPNCTYKMKB-UHFFFAOYSA-N
MW444.48 g/mol
LogP5.09
Rot. Bonds5

About 4-[[2-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]methyl]benzoic acid

4-[[2-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]methyl]benzoic acid (PubChem CID 1293332) has the molecular formula C27H24O6 and a molecular weight of 444.48 g/mol. Its IUPAC name is 4-[[2-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]methyl]benzoic acid
PubChem CID1293332
Molecular FormulaC27H24O6
Molecular Weight444.48 g/mol
Exact Mass444.16
IUPAC Name4-[[2-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]methyl]benzoic acid
SMILESO=C1CCCC2=C1C(c1ccccc1OCc1ccc(C(=O)O)cc1)C1=C(CCCC1=O)O2
InChIInChI=1S/C27H24O6/c28-19-6-3-9-22-25(19)24(26-20(29)7-4-10-23(26)33-22)18-5-1-2-8-21(18)32-15-16-11-13-17(14-12-16)27(30)31/h1-2,5,8,11-14,24H,3-4,6-7,9-10,15H2,(H,30,31)
InChIKeyRYSXQPNCTYKMKB-UHFFFAOYSA-N
XLogP5.09
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.48
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[2-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]methyl]benzoic acid with MolForge

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Related Compounds

4-[[2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]methyl]benzoic acid
CID 1312680
4-[[2,6-dibromo-4-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]methyl]benzoic acid
CID 126077593
methyl (4S)-2-amino-4-[2-[(4-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126135140
9-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 3964331
3-[9-[2-[(4-fluorophenyl)methoxy]phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126080728
4-[2-(1,3-dioxan-2-yl)-6-phenylmethoxybenzoyl]benzoic acid
CID 11004285
2-[2-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-(3-methylphenyl)acetamide
CID 126264022
9-[2-(trifluoromethyl)phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 1034646
propyl 2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3128851
propyl (4R)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7087080
4-[(6-phenyl-2,3-dihydro-1H-inden-5-yl)oxymethyl]benzoic acid
CID 155520617
ethyl (4S)-2-methyl-5-oxo-4-(2-phenylmethoxyphenyl)-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 6960661

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]methyl]benzoic acid (CID 1293332) is 4-[[2-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]methyl]benzoic acid is O=C1CCCC2=C1C(c1ccccc1OCc1ccc(C(=O)O)cc1)C1=C(CCCC1=O)O2.
What is the InChIKey of 4-[[2-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]methyl]benzoic acid?
The InChIKey is RYSXQPNCTYKMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O6/c28-19-6-3-9-22-25(19)24(26-20(29)7-4-10-23(26)33-22)18-5-1-2-8-21(18)32-15-16-11-13-17(14-12-16)27(30)31/h1-2,5,8,11-14,24H,3-4,6-7,9-10,15H2,(H,30,31).
What are the key properties of 4-[[2-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]methyl]benzoic acid?
4-[[2-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]methyl]benzoic acid has a molecular weight of 444.48 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 1293332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).