4-ethyl-2-(2-methoxy-4-prop-1-ynylphenyl)-3-prop-2-ynoxycyclohex-2-en-1-one

C21H22O3 — CID 146589408

IUPAC4-ethyl-2-(2-methoxy-4-prop-1-ynylphenyl)-3-prop-2-ynoxycyclohex-2-en-1-one
SMILESC#CCOC1=C(c2ccc(C#CC)cc2OC)C(=O)CCC1CC
InChIInChI=1S/C21H22O3/c1-5-8-15-9-11-17(19(14-15)23-4)20-18(22)12-10-16(7-3)21(20)24-13-6-2/h2,9,11,14,16H,7,10,12-13H2,1,3-4H3
InChIKeyILASPBICZYOBFR-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.82
Rot. Bonds5

About 4-ethyl-2-(2-methoxy-4-prop-1-ynylphenyl)-3-prop-2-ynoxycyclohex-2-en-1-one

4-ethyl-2-(2-methoxy-4-prop-1-ynylphenyl)-3-prop-2-ynoxycyclohex-2-en-1-one (PubChem CID 146589408) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is 4-ethyl-2-(2-methoxy-4-prop-1-ynylphenyl)-3-prop-2-ynoxycyclohex-2-en-1-one.

Molecular Properties

Compound Name4-ethyl-2-(2-methoxy-4-prop-1-ynylphenyl)-3-prop-2-ynoxycyclohex-2-en-1-one
PubChem CID146589408
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Name4-ethyl-2-(2-methoxy-4-prop-1-ynylphenyl)-3-prop-2-ynoxycyclohex-2-en-1-one
SMILESC#CCOC1=C(c2ccc(C#CC)cc2OC)C(=O)CCC1CC
InChIInChI=1S/C21H22O3/c1-5-8-15-9-11-17(19(14-15)23-4)20-18(22)12-10-16(7-3)21(20)24-13-6-2/h2,9,11,14,16H,7,10,12-13H2,1,3-4H3
InChIKeyILASPBICZYOBFR-UHFFFAOYSA-N
XLogP3.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethenyl-3-ethyl-6-methylidenecyclohexen-1-yl)-2-methoxy-4-prop-1-ynylbenzene
CID 166463476
[6-ethyl-2-(2-fluoro-6-methoxy-4-prop-1-ynylphenyl)-3-oxocyclohexen-1-yl] benzoate
CID 134426686
[(6S)-4-(2-methoxy-4-prop-1-ynylphenyl)-5-oxo-10-oxatricyclo[5.2.1.02,6]dec-3-en-3-yl] 2-methylpropanoate
CID 135170413
[(5R)-5-[5-methanimidoyl-4-(2-methoxyethyl)oxolan-2-yl]-2-(2-methoxy-4-prop-1-ynylphenyl)-3-oxocyclopenten-1-yl] acetate
CID 142382011
(2S,6R)-4-(2-methoxy-4-prop-1-ynylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 135170401
4-ethynyl-2-methoxy-1-phenylbenzene
CID 12788025
5,12,20-trimethoxy-6,13,19-tris(prop-2-ynoxy)tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaene
CID 71653531
4,9,14,19,24-pentamethoxy-26,28,30,32,34-pentakis(prop-2-ynoxy)hexacyclo[21.2.2.23,6.28,11.213,16.218,21]pentatriaconta-1(25),3,5,8,10,13,15,18,20,23,26,28,30,32,34-pentadecaene
CID 177401720
(2R,6S,8S)-8-ethyl-4-(2-methoxy-4-prop-1-ynylphenyl)-10-oxatricyclo[5.2.1.02,6]decane-3,5-dione
CID 142381988
2-ethyl-7-methoxy-3,4-dihydro-2H-naphthalen-1-one
CID 10845865
N-[(3-methoxy-4-prop-2-ynoxyphenyl)methyl]cyclopropanamine
CID 60881685
3-(7-methoxy-4-oxo-2,3-dihydro-1H-naphthalen-1-yl)-2,2-dimethylpropanoic acid
CID 69457658

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(2-methoxy-4-prop-1-ynylphenyl)-3-prop-2-ynoxycyclohex-2-en-1-one?
The IUPAC name of 4-ethyl-2-(2-methoxy-4-prop-1-ynylphenyl)-3-prop-2-ynoxycyclohex-2-en-1-one (CID 146589408) is 4-ethyl-2-(2-methoxy-4-prop-1-ynylphenyl)-3-prop-2-ynoxycyclohex-2-en-1-one.
What is the SMILES notation for 4-ethyl-2-(2-methoxy-4-prop-1-ynylphenyl)-3-prop-2-ynoxycyclohex-2-en-1-one?
The canonical SMILES for 4-ethyl-2-(2-methoxy-4-prop-1-ynylphenyl)-3-prop-2-ynoxycyclohex-2-en-1-one is C#CCOC1=C(c2ccc(C#CC)cc2OC)C(=O)CCC1CC.
What is the InChIKey of 4-ethyl-2-(2-methoxy-4-prop-1-ynylphenyl)-3-prop-2-ynoxycyclohex-2-en-1-one?
The InChIKey is ILASPBICZYOBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3/c1-5-8-15-9-11-17(19(14-15)23-4)20-18(22)12-10-16(7-3)21(20)24-13-6-2/h2,9,11,14,16H,7,10,12-13H2,1,3-4H3.
What are the key properties of 4-ethyl-2-(2-methoxy-4-prop-1-ynylphenyl)-3-prop-2-ynoxycyclohex-2-en-1-one?
4-ethyl-2-(2-methoxy-4-prop-1-ynylphenyl)-3-prop-2-ynoxycyclohex-2-en-1-one has a molecular weight of 322.40 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(2-methoxy-4-prop-1-ynylphenyl)-3-prop-2-ynoxycyclohex-2-en-1-one is sourced from PubChem (CID 146589408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).