[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-oxochromene-3-carboxylate

C24H22O5 — CID 1280548

IUPAC[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-oxochromene-3-carboxylate
SMILESO=C(COC(=O)c1cc2ccccc2oc1=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C24H22O5/c25-21(18-12-10-17(11-13-18)16-6-2-1-3-7-16)15-28-23(26)20-14-19-8-4-5-9-22(19)29-24(20)27/h4-5,8-14,16H,1-3,6-7,15H2
InChIKeyHTJLOZMIJVLMFH-UHFFFAOYSA-N
MW390.44 g/mol
LogP4.88
Rot. Bonds5

About [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-oxochromene-3-carboxylate

[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-oxochromene-3-carboxylate (PubChem CID 1280548) has the molecular formula C24H22O5 and a molecular weight of 390.44 g/mol. Its IUPAC name is [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-oxochromene-3-carboxylate
PubChem CID1280548
Molecular FormulaC24H22O5
Molecular Weight390.44 g/mol
Exact Mass390.15
IUPAC Name[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-oxochromene-3-carboxylate
SMILESO=C(COC(=O)c1cc2ccccc2oc1=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C24H22O5/c25-21(18-12-10-17(11-13-18)16-6-2-1-3-7-16)15-28-23(26)20-14-19-8-4-5-9-22(19)29-24(20)27/h4-5,8-14,16H,1-3,6-7,15H2
InChIKeyHTJLOZMIJVLMFH-UHFFFAOYSA-N
XLogP4.88
TPSA73.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(4-propylphenyl)ethyl] 2-oxochromene-3-carboxylate
CID 7785455
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 3903369
[2-(4-cyclohexylphenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228513
[2-[(3R)-3-methyl-2-oxo-1,3-dihydroindol-5-yl]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 9290380
[2-[[(1S,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 7785508
[2-[2,5-dimethyl-1-[[(2S)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 2413732
[2-(methylamino)-2-oxoethyl] 2-oxochromene-3-carboxylate
CID 3683974
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-iodobenzoate
CID 4673675
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-chlorobenzoate
CID 1327389
[2-oxo-2-(propan-2-ylamino)ethyl] 2-oxochromene-3-carboxylate
CID 7785493
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 18289518
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 7042563

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-oxochromene-3-carboxylate?
The IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-oxochromene-3-carboxylate (CID 1280548) is [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-oxochromene-3-carboxylate.
What is the SMILES notation for [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-oxochromene-3-carboxylate?
The canonical SMILES for [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-oxochromene-3-carboxylate is O=C(COC(=O)c1cc2ccccc2oc1=O)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-oxochromene-3-carboxylate?
The InChIKey is HTJLOZMIJVLMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O5/c25-21(18-12-10-17(11-13-18)16-6-2-1-3-7-16)15-28-23(26)20-14-19-8-4-5-9-22(19)29-24(20)27/h4-5,8-14,16H,1-3,6-7,15H2.
What are the key properties of [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-oxochromene-3-carboxylate?
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-oxochromene-3-carboxylate has a molecular weight of 390.44 g/mol, XLogP of 4.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyclohexylphenyl)-2-oxoethyl] 2-oxochromene-3-carboxylate is sourced from PubChem (CID 1280548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).