2-(2,6-dichlorophenoxy)ethyl 9H-xanthene-9-carboxylate

C22H16Cl2O4 — CID 7716784

IUPAC2-(2,6-dichlorophenoxy)ethyl 9H-xanthene-9-carboxylate
SMILESO=C(OCCOc1c(Cl)cccc1Cl)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C22H16Cl2O4/c23-16-8-5-9-17(24)21(16)26-12-13-27-22(25)20-14-6-1-3-10-18(14)28-19-11-4-2-7-15(19)20/h1-11,20H,12-13H2
InChIKeyKITGOJRBVATMKX-UHFFFAOYSA-N
MW415.27 g/mol
LogP5.85
Rot. Bonds5

About 2-(2,6-dichlorophenoxy)ethyl 9H-xanthene-9-carboxylate

2-(2,6-dichlorophenoxy)ethyl 9H-xanthene-9-carboxylate (PubChem CID 7716784) has the molecular formula C22H16Cl2O4 and a molecular weight of 415.27 g/mol. Its IUPAC name is 2-(2,6-dichlorophenoxy)ethyl 9H-xanthene-9-carboxylate.

Molecular Properties

Compound Name2-(2,6-dichlorophenoxy)ethyl 9H-xanthene-9-carboxylate
PubChem CID7716784
Molecular FormulaC22H16Cl2O4
Molecular Weight415.27 g/mol
Exact Mass414.04
IUPAC Name2-(2,6-dichlorophenoxy)ethyl 9H-xanthene-9-carboxylate
SMILESO=C(OCCOc1c(Cl)cccc1Cl)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C22H16Cl2O4/c23-16-8-5-9-17(24)21(16)26-12-13-27-22(25)20-14-6-1-3-10-18(14)28-19-11-4-2-7-15(19)20/h1-11,20H,12-13H2
InChIKeyKITGOJRBVATMKX-UHFFFAOYSA-N
XLogP5.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.27
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenoxy)ethyl 9H-xanthene-9-carboxylate
CID 7706701
3-iodopropyl 9H-xanthene-9-carboxylate
CID 59786786
3-(dimethylamino)propyl 9H-xanthene-9-carboxylate
CID 661681
2-[di(propan-2-yl)amino]ethyl 9H-xanthene-9-carboxylate;hydrochloride
CID 169438672
2-[tert-butyl(methyl)amino]ethyl 9H-xanthene-9-carboxylate chloride
CID 53314349
[2-oxo-2-(prop-2-ynylamino)ethyl] 9H-xanthene-9-carboxylate
CID 9201550
1-chloro-9H-xanthene-9-carboxylic acid
CID 54410254
naphthalen-1-yl 9H-xanthene-9-carboxylate
CID 7913801
(2-oxo-2-pyrrolidin-1-ylethyl) 9H-xanthene-9-carboxylate
CID 2573743
cyclohexylmethyl 9H-xanthene-9-carboxylate
CID 7716785
(4-oxo-4-thiophen-2-ylbutyl) 9H-xanthene-9-carboxylate
CID 7706712
2-(2,6-dichlorophenoxy)ethyl 1-(benzenesulfonyl)piperidine-4-carboxylate
CID 30511430

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichlorophenoxy)ethyl 9H-xanthene-9-carboxylate?
The IUPAC name of 2-(2,6-dichlorophenoxy)ethyl 9H-xanthene-9-carboxylate (CID 7716784) is 2-(2,6-dichlorophenoxy)ethyl 9H-xanthene-9-carboxylate.
What is the SMILES notation for 2-(2,6-dichlorophenoxy)ethyl 9H-xanthene-9-carboxylate?
The canonical SMILES for 2-(2,6-dichlorophenoxy)ethyl 9H-xanthene-9-carboxylate is O=C(OCCOc1c(Cl)cccc1Cl)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of 2-(2,6-dichlorophenoxy)ethyl 9H-xanthene-9-carboxylate?
The InChIKey is KITGOJRBVATMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2O4/c23-16-8-5-9-17(24)21(16)26-12-13-27-22(25)20-14-6-1-3-10-18(14)28-19-11-4-2-7-15(19)20/h1-11,20H,12-13H2.
What are the key properties of 2-(2,6-dichlorophenoxy)ethyl 9H-xanthene-9-carboxylate?
2-(2,6-dichlorophenoxy)ethyl 9H-xanthene-9-carboxylate has a molecular weight of 415.27 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichlorophenoxy)ethyl 9H-xanthene-9-carboxylate is sourced from PubChem (CID 7716784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).