methyl 2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoate

C21H10Br4O5 — CID 11621655

IUPACmethyl 2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoate
SMILESCOC(=O)c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c(O)c(Br)cc12
InChIInChI=1S/C21H10Br4O5/c1-29-21(28)9-5-3-2-4-8(9)14-10-6-12(22)17(26)15(24)19(10)30-20-11(14)7-13(23)18(27)16(20)25/h2-7,26H,1H3
InChIKeyPERNLYKSCSKKTN-UHFFFAOYSA-N
MW661.92 g/mol
LogP7.11
Rot. Bonds2

About methyl 2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoate

methyl 2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoate (PubChem CID 11621655) has the molecular formula C21H10Br4O5 and a molecular weight of 661.92 g/mol. Its IUPAC name is methyl 2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoate
PubChem CID11621655
Molecular FormulaC21H10Br4O5
Molecular Weight661.92 g/mol
Exact Mass657.73
IUPAC Namemethyl 2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoate
SMILESCOC(=O)c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c(O)c(Br)cc12
InChIInChI=1S/C21H10Br4O5/c1-29-21(28)9-5-3-2-4-8(9)14-10-6-12(22)17(26)15(24)19(10)30-20-11(14)7-13(23)18(27)16(20)25/h2-7,26H,1H3
InChIKeyPERNLYKSCSKKTN-UHFFFAOYSA-N
XLogP7.11
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.92
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 11048
2',4',5',7'-Tetrabromofluorescein
CID 27020
D & C Orange No. 5
CID 11689
Tetrabromophenolphthalein ethyl ester
CID 92873
2-(6-Hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid
CID 3383
2-(2,4,5,7-Tetrabromo-6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid
CID 11049
Mercurochrome
CID 102248350
2-(2,4,5,7-Tetrabromo-3-oxido-6-oxoxanthen-9-yl)benzoate
CID 2771919
Merbromin
CID 9853537
2,3,4,5-tetrabromo-6-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid
CID 274104
Eosin Y Disodium
CID 9810212
Benzoic acid, 2-(4,5-dibromo-6-hydroxy-3-oxo-3H-xanthen-9-yl)-
CID 72753

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoate?
The IUPAC name of methyl 2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoate (CID 11621655) is methyl 2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoate.
What is the SMILES notation for methyl 2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoate?
The canonical SMILES for methyl 2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoate is COC(=O)c1ccccc1-c1c2cc(Br)c(=O)c(Br)c-2oc2c(Br)c(O)c(Br)cc12.
What is the InChIKey of methyl 2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoate?
The InChIKey is PERNLYKSCSKKTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10Br4O5/c1-29-21(28)9-5-3-2-4-8(9)14-10-6-12(22)17(26)15(24)19(10)30-20-11(14)7-13(23)18(27)16(20)25/h2-7,26H,1H3.
What are the key properties of methyl 2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoate?
methyl 2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoate has a molecular weight of 661.92 g/mol, XLogP of 7.11, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,4,5,7-tetrabromo-3-hydroxy-6-oxoxanthen-9-yl)benzoate is sourced from PubChem (CID 11621655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).