4-ethyl-7-[(1R)-2-oxocyclohexyl]oxychromen-2-one

C17H18O4 — CID 854707

IUPAC4-ethyl-7-[(1R)-2-oxocyclohexyl]oxychromen-2-one
SMILESCCc1cc(=O)oc2cc(O[C@@H]3CCCCC3=O)ccc12
InChIInChI=1S/C17H18O4/c1-2-11-9-17(19)21-16-10-12(7-8-13(11)16)20-15-6-4-3-5-14(15)18/h7-10,15H,2-6H2,1H3/t15-/m1/s1
InChIKeyPFMVTHXJGHFFIA-OAHLLOKOSA-N
MW286.33 g/mol
LogP3.25
Rot. Bonds3

About 4-ethyl-7-[(1R)-2-oxocyclohexyl]oxychromen-2-one

4-ethyl-7-[(1R)-2-oxocyclohexyl]oxychromen-2-one (PubChem CID 854707) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is 4-ethyl-7-[(1R)-2-oxocyclohexyl]oxychromen-2-one.

Molecular Properties

Compound Name4-ethyl-7-[(1R)-2-oxocyclohexyl]oxychromen-2-one
PubChem CID854707
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name4-ethyl-7-[(1R)-2-oxocyclohexyl]oxychromen-2-one
SMILESCCc1cc(=O)oc2cc(O[C@@H]3CCCCC3=O)ccc12
InChIInChI=1S/C17H18O4/c1-2-11-9-17(19)21-16-10-12(7-8-13(11)16)20-15-6-4-3-5-14(15)18/h7-10,15H,2-6H2,1H3/t15-/m1/s1
InChIKeyPFMVTHXJGHFFIA-OAHLLOKOSA-N
XLogP3.25
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-8-methyl-7-[(1S)-2-oxocyclohexyl]oxychromen-2-one
CID 770819
7-[(1R)-2-oxocyclohexyl]oxychromen-2-one
CID 853117
3-[(1R)-2-oxocyclohexyl]oxy-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 2270432
3-[(1R)-2-oxocyclohexyl]oxy-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 931760
4-methyl-7-(5-methyl-2-oxocyclohexyl)oxychromen-2-one
CID 10708344
N-cyclohexyl-2-(4-ethyl-2-oxochromen-7-yl)oxy-N-methylacetamide
CID 4816840
4-ethyl-7-prop-2-enoxychromen-2-one
CID 20566397
4,8-dimethyl-7-[(1R)-2-oxocyclohexyl]oxychromen-2-one
CID 907360
4-ethyl-7-[2-(4-methoxyphenoxy)ethoxy]chromen-2-one
CID 7699732
4-ethyl-7-(2-phenoxyethoxy)chromen-2-one
CID 112788238
[4-(2-oxocyclohexyl)oxyphenyl] acetate
CID 134216242
4-(4-methoxyphenyl)-8-methyl-7-[(1S)-2-oxocyclohexyl]oxychromen-2-one
CID 2034735

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-7-[(1R)-2-oxocyclohexyl]oxychromen-2-one?
The IUPAC name of 4-ethyl-7-[(1R)-2-oxocyclohexyl]oxychromen-2-one (CID 854707) is 4-ethyl-7-[(1R)-2-oxocyclohexyl]oxychromen-2-one.
What is the SMILES notation for 4-ethyl-7-[(1R)-2-oxocyclohexyl]oxychromen-2-one?
The canonical SMILES for 4-ethyl-7-[(1R)-2-oxocyclohexyl]oxychromen-2-one is CCc1cc(=O)oc2cc(O[C@@H]3CCCCC3=O)ccc12.
What is the InChIKey of 4-ethyl-7-[(1R)-2-oxocyclohexyl]oxychromen-2-one?
The InChIKey is PFMVTHXJGHFFIA-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H18O4/c1-2-11-9-17(19)21-16-10-12(7-8-13(11)16)20-15-6-4-3-5-14(15)18/h7-10,15H,2-6H2,1H3/t15-/m1/s1.
What are the key properties of 4-ethyl-7-[(1R)-2-oxocyclohexyl]oxychromen-2-one?
4-ethyl-7-[(1R)-2-oxocyclohexyl]oxychromen-2-one has a molecular weight of 286.33 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-7-[(1R)-2-oxocyclohexyl]oxychromen-2-one is sourced from PubChem (CID 854707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).