cyclohexylmethyl 9H-xanthene-9-carboxylate

C21H22O3 — CID 7716785

IUPACcyclohexylmethyl 9H-xanthene-9-carboxylate
SMILESO=C(OCC1CCCCC1)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C21H22O3/c22-21(23-14-15-8-2-1-3-9-15)20-16-10-4-6-12-18(16)24-19-13-7-5-11-17(19)20/h4-7,10-13,15,20H,1-3,8-9,14H2
InChIKeyLHDOFNIVBUKRQD-UHFFFAOYSA-N
MW322.40 g/mol
LogP5.05
Rot. Bonds3

About cyclohexylmethyl 9H-xanthene-9-carboxylate

cyclohexylmethyl 9H-xanthene-9-carboxylate (PubChem CID 7716785) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is cyclohexylmethyl 9H-xanthene-9-carboxylate.

Molecular Properties

Compound Namecyclohexylmethyl 9H-xanthene-9-carboxylate
PubChem CID7716785
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Namecyclohexylmethyl 9H-xanthene-9-carboxylate
SMILESO=C(OCC1CCCCC1)C1c2ccccc2Oc2ccccc21
InChIInChI=1S/C21H22O3/c22-21(23-14-15-8-2-1-3-9-15)20-16-10-4-6-12-18(16)24-19-13-7-5-11-17(19)20/h4-7,10-13,15,20H,1-3,8-9,14H2
InChIKeyLHDOFNIVBUKRQD-UHFFFAOYSA-N
XLogP5.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.40
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze cyclohexylmethyl 9H-xanthene-9-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,5R)-3-(cyclohexylmethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 9H-xanthene-9-carboxylate
CID 143165970
[1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 9H-xanthene-9-carboxylate
CID 4799567
(2-oxo-2-pyrrolidin-1-ylethyl) 9H-xanthene-9-carboxylate
CID 2573743
[2-[(2-methylcyclohexyl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 4677171
(4-cyanophenyl)methyl 9H-xanthene-9-carboxylate
CID 3959169
3-iodopropyl 9H-xanthene-9-carboxylate
CID 59786786
cyclohexylmethyl 3,4-dihydro-2H-chromene-3-carboxylate
CID 55429666
1,4,5,6-tetrahydropyrimidin-2-ylmethyl 9H-xanthene-9-carboxylate
CID 134115192
N-cyclohexyl-9H-xanthene-9-carboxamide
CID 718107
3-(dimethylamino)propyl 9H-xanthene-9-carboxylate
CID 661681
2-[tert-butyl(methyl)amino]ethyl 9H-xanthene-9-carboxylate chloride
CID 53314349
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 9H-xanthene-9-carboxylate
CID 7706746

Frequently Asked Questions

What is the IUPAC name of cyclohexylmethyl 9H-xanthene-9-carboxylate?
The IUPAC name of cyclohexylmethyl 9H-xanthene-9-carboxylate (CID 7716785) is cyclohexylmethyl 9H-xanthene-9-carboxylate.
What is the SMILES notation for cyclohexylmethyl 9H-xanthene-9-carboxylate?
The canonical SMILES for cyclohexylmethyl 9H-xanthene-9-carboxylate is O=C(OCC1CCCCC1)C1c2ccccc2Oc2ccccc21.
What is the InChIKey of cyclohexylmethyl 9H-xanthene-9-carboxylate?
The InChIKey is LHDOFNIVBUKRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3/c22-21(23-14-15-8-2-1-3-9-15)20-16-10-4-6-12-18(16)24-19-13-7-5-11-17(19)20/h4-7,10-13,15,20H,1-3,8-9,14H2.
What are the key properties of cyclohexylmethyl 9H-xanthene-9-carboxylate?
cyclohexylmethyl 9H-xanthene-9-carboxylate has a molecular weight of 322.40 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylmethyl 9H-xanthene-9-carboxylate is sourced from PubChem (CID 7716785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).