octadecyl 2-(4,5-dibromo-3-hydroxy-6-oxoxanthen-9-yl)benzoate

C38H46Br2O5 — CID 5179130

IUPACoctadecyl 2-(4,5-dibromo-3-hydroxy-6-oxoxanthen-9-yl)benzoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1-c1c2ccc(=O)c(Br)c-2oc2c(Br)c(O)ccc12
InChIInChI=1S/C38H46Br2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-44-38(43)28-21-18-17-20-27(28)33-29-22-24-31(41)34(39)36(29)45-37-30(33)23-25-32(42)35(37)40/h17-18,20-25,41H,2-16,19,26H2,1H3
InChIKeyCIRQTSPKAXLQLF-UHFFFAOYSA-N
MW742.59 g/mol
LogP12.21
Rot. Bonds19

About octadecyl 2-(4,5-dibromo-3-hydroxy-6-oxoxanthen-9-yl)benzoate

octadecyl 2-(4,5-dibromo-3-hydroxy-6-oxoxanthen-9-yl)benzoate (PubChem CID 5179130) has the molecular formula C38H46Br2O5 and a molecular weight of 742.59 g/mol. Its IUPAC name is octadecyl 2-(4,5-dibromo-3-hydroxy-6-oxoxanthen-9-yl)benzoate.

Molecular Properties

Compound Nameoctadecyl 2-(4,5-dibromo-3-hydroxy-6-oxoxanthen-9-yl)benzoate
PubChem CID5179130
Molecular FormulaC38H46Br2O5
Molecular Weight742.59 g/mol
Exact Mass740.17
IUPAC Nameoctadecyl 2-(4,5-dibromo-3-hydroxy-6-oxoxanthen-9-yl)benzoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1-c1c2ccc(=O)c(Br)c-2oc2c(Br)c(O)ccc12
InChIInChI=1S/C38H46Br2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-44-38(43)28-21-18-17-20-27(28)33-29-22-24-31(41)34(39)36(29)45-37-30(33)23-25-32(42)35(37)40/h17-18,20-25,41H,2-16,19,26H2,1H3
InChIKeyCIRQTSPKAXLQLF-UHFFFAOYSA-N
XLogP12.21
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.59
LogP ≤ 512.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

icosyl 2-hydroxybenzoate
CID 19044963
hexyl 2-hydroxybenzoate
CID 22629
hexacosyl 2-hydroxybenzoate
CID 19044965
octadecyl 2-(2-chloro-3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 102072766
2-(2-methoxyethoxy)ethyl 2-(3-amino-4,5-dibromo-6-iminoxanthen-9-yl)benzoate bromide
CID 160696152
dodecyl 2-aminobenzoate
CID 5095316
ditridecyl benzene-1,2-dicarboxylate
CID 8379
diicosyl benzene-1,2-dicarboxylate
CID 22491819
dinonyl benzene-1,2-dicarboxylate;dioctyl benzene-1,2-dicarboxylate
CID 159101599
1-O-hexyl 2-O-tetradecyl benzene-1,2-dicarboxylate
CID 6423379
2-O-nonyl 1-O-pentyl benzene-1,2-dicarboxylate
CID 6423391
didecyl benzene-1,2-dicarboxylate;ditridecyl benzene-1,2-dicarboxylate
CID 88778936

Frequently Asked Questions

What is the IUPAC name of octadecyl 2-(4,5-dibromo-3-hydroxy-6-oxoxanthen-9-yl)benzoate?
The IUPAC name of octadecyl 2-(4,5-dibromo-3-hydroxy-6-oxoxanthen-9-yl)benzoate (CID 5179130) is octadecyl 2-(4,5-dibromo-3-hydroxy-6-oxoxanthen-9-yl)benzoate.
What is the SMILES notation for octadecyl 2-(4,5-dibromo-3-hydroxy-6-oxoxanthen-9-yl)benzoate?
The canonical SMILES for octadecyl 2-(4,5-dibromo-3-hydroxy-6-oxoxanthen-9-yl)benzoate is CCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1-c1c2ccc(=O)c(Br)c-2oc2c(Br)c(O)ccc12.
What is the InChIKey of octadecyl 2-(4,5-dibromo-3-hydroxy-6-oxoxanthen-9-yl)benzoate?
The InChIKey is CIRQTSPKAXLQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46Br2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26-44-38(43)28-21-18-17-20-27(28)33-29-22-24-31(41)34(39)36(29)45-37-30(33)23-25-32(42)35(37)40/h17-18,20-25,41H,2-16,19,26H2,1H3.
What are the key properties of octadecyl 2-(4,5-dibromo-3-hydroxy-6-oxoxanthen-9-yl)benzoate?
octadecyl 2-(4,5-dibromo-3-hydroxy-6-oxoxanthen-9-yl)benzoate has a molecular weight of 742.59 g/mol, XLogP of 12.21, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-(4,5-dibromo-3-hydroxy-6-oxoxanthen-9-yl)benzoate is sourced from PubChem (CID 5179130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).