octadecyl 2-(2-chloro-3-hydroxy-6-oxoxanthen-9-yl)benzoate

C38H47ClO5 — CID 102072766

IUPACoctadecyl 2-(2-chloro-3-hydroxy-6-oxoxanthen-9-yl)benzoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)c(Cl)cc12
InChIInChI=1S/C38H47ClO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-43-38(42)30-21-18-17-20-29(30)37-31-23-22-28(40)25-35(31)44-36-27-34(41)33(39)26-32(36)37/h17-18,20-23,25-27,41H,2-16,19,24H2,1H3
InChIKeyHJFLLGLYYUIWRB-UHFFFAOYSA-N
MW619.24 g/mol
LogP11.34
Rot. Bonds19

About octadecyl 2-(2-chloro-3-hydroxy-6-oxoxanthen-9-yl)benzoate

octadecyl 2-(2-chloro-3-hydroxy-6-oxoxanthen-9-yl)benzoate (PubChem CID 102072766) has the molecular formula C38H47ClO5 and a molecular weight of 619.24 g/mol. Its IUPAC name is octadecyl 2-(2-chloro-3-hydroxy-6-oxoxanthen-9-yl)benzoate.

Molecular Properties

Compound Nameoctadecyl 2-(2-chloro-3-hydroxy-6-oxoxanthen-9-yl)benzoate
PubChem CID102072766
Molecular FormulaC38H47ClO5
Molecular Weight619.24 g/mol
Exact Mass618.31
IUPAC Nameoctadecyl 2-(2-chloro-3-hydroxy-6-oxoxanthen-9-yl)benzoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)c(Cl)cc12
InChIInChI=1S/C38H47ClO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-43-38(42)30-21-18-17-20-29(30)37-31-23-22-28(40)25-35(31)44-36-27-34(41)33(39)26-32(36)37/h17-18,20-23,25-27,41H,2-16,19,24H2,1H3
InChIKeyHJFLLGLYYUIWRB-UHFFFAOYSA-N
XLogP11.34
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.24
LogP ≤ 511.34
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

octadec-9-enyl 2-[3-[(Z)-octadec-9-enoxy]-6-oxoxanthen-9-yl]benzoate
CID 174933699
[(Z)-octadec-9-enyl] 2-(3-octadecan-9-yloxy-6-oxoxanthen-9-yl)benzoate
CID 175108570
octyl 2-(3-amino-6-iminoxanthen-9-yl)benzoate
CID 11576575
11-[2-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)benzoyl]oxyundecyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102273976
2-fluoroethyl 2-[3-(2-fluoroethoxy)-6-oxoxanthen-9-yl]benzoate
CID 162533133
[2-(3-butoxy-6-oxoxanthen-9-yl)phenyl] butyl carbonate
CID 102032483
2-methylpropyl 2-[3-[4-(methylamino)-4-oxobutoxy]-6-oxoxanthen-9-yl]benzoate
CID 144807131
[9-(2-decoxycarbonylphenyl)-2,7-dimethyl-6-propylxanthen-3-ylidene]-ethylazanium;[9-(2-dodecoxycarbonylphenyl)-2,7-dimethyl-6-propylxanthen-3-ylidene]-ethylazanium;dibromide
CID 161470865
[12-[[(1R,4R)-2-bicyclo[2.2.1]hept-5-enyl]oxy]-12-oxododecyl] 2-(3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 101465323
octadecyl 2-(4,5-dibromo-3-hydroxy-6-oxoxanthen-9-yl)benzoate
CID 5179130
hexyl 2-hydroxybenzoate
CID 22629
hexacosyl 2-hydroxybenzoate
CID 19044965

Frequently Asked Questions

What is the IUPAC name of octadecyl 2-(2-chloro-3-hydroxy-6-oxoxanthen-9-yl)benzoate?
The IUPAC name of octadecyl 2-(2-chloro-3-hydroxy-6-oxoxanthen-9-yl)benzoate (CID 102072766) is octadecyl 2-(2-chloro-3-hydroxy-6-oxoxanthen-9-yl)benzoate.
What is the SMILES notation for octadecyl 2-(2-chloro-3-hydroxy-6-oxoxanthen-9-yl)benzoate?
The canonical SMILES for octadecyl 2-(2-chloro-3-hydroxy-6-oxoxanthen-9-yl)benzoate is CCCCCCCCCCCCCCCCCCOC(=O)c1ccccc1-c1c2ccc(=O)cc-2oc2cc(O)c(Cl)cc12.
What is the InChIKey of octadecyl 2-(2-chloro-3-hydroxy-6-oxoxanthen-9-yl)benzoate?
The InChIKey is HJFLLGLYYUIWRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47ClO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24-43-38(42)30-21-18-17-20-29(30)37-31-23-22-28(40)25-35(31)44-36-27-34(41)33(39)26-32(36)37/h17-18,20-23,25-27,41H,2-16,19,24H2,1H3.
What are the key properties of octadecyl 2-(2-chloro-3-hydroxy-6-oxoxanthen-9-yl)benzoate?
octadecyl 2-(2-chloro-3-hydroxy-6-oxoxanthen-9-yl)benzoate has a molecular weight of 619.24 g/mol, XLogP of 11.34, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2-(2-chloro-3-hydroxy-6-oxoxanthen-9-yl)benzoate is sourced from PubChem (CID 102072766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).