[4-ethoxy-3-fluoro-2-(4-methylpent-3-enyl)-8-oxo-7-pentyl-2,5-dihydrochromen-5-yl] acetate

C24H33FO5 — CID 168939603

IUPAC[4-ethoxy-3-fluoro-2-(4-methylpent-3-enyl)-8-oxo-7-pentyl-2,5-dihydrochromen-5-yl] acetate
SMILESCCCCCC1=CC(OC(C)=O)C2=C(OC(CCC=C(C)C)C(F)=C2OCC)C1=O
InChIInChI=1S/C24H33FO5/c1-6-8-9-12-17-14-19(29-16(5)26)20-23(28-7-2)21(25)18(13-10-11-15(3)4)30-24(20)22(17)27/h11,14,18-19H,6-10,12-13H2,1-5H3
InChIKeyNJUHLSRTLRDLMQ-UHFFFAOYSA-N
MW420.52 g/mol
LogP5.62
Rot. Bonds10

About [4-ethoxy-3-fluoro-2-(4-methylpent-3-enyl)-8-oxo-7-pentyl-2,5-dihydrochromen-5-yl] acetate

[4-ethoxy-3-fluoro-2-(4-methylpent-3-enyl)-8-oxo-7-pentyl-2,5-dihydrochromen-5-yl] acetate (PubChem CID 168939603) has the molecular formula C24H33FO5 and a molecular weight of 420.52 g/mol. Its IUPAC name is [4-ethoxy-3-fluoro-2-(4-methylpent-3-enyl)-8-oxo-7-pentyl-2,5-dihydrochromen-5-yl] acetate.

Molecular Properties

Compound Name[4-ethoxy-3-fluoro-2-(4-methylpent-3-enyl)-8-oxo-7-pentyl-2,5-dihydrochromen-5-yl] acetate
PubChem CID168939603
Molecular FormulaC24H33FO5
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name[4-ethoxy-3-fluoro-2-(4-methylpent-3-enyl)-8-oxo-7-pentyl-2,5-dihydrochromen-5-yl] acetate
SMILESCCCCCC1=CC(OC(C)=O)C2=C(OC(CCC=C(C)C)C(F)=C2OCC)C1=O
InChIInChI=1S/C24H33FO5/c1-6-8-9-12-17-14-19(29-16(5)26)20-23(28-7-2)21(25)18(13-10-11-15(3)4)30-24(20)22(17)27/h11,14,18-19H,6-10,12-13H2,1-5H3
InChIKeyNJUHLSRTLRDLMQ-UHFFFAOYSA-N
XLogP5.62
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.52
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-ethoxy-3-fluoro-2-(4-methylpent-3-enyl)-8-oxo-7-pentyl-2,5-dihydrochromen-5-yl] acetate 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

(3E,6S,16R)-6-methoxy-3,16-dimethyl-1-oxacyclohexadec-3-ene-2,5-dione
CID 56660110
(6S)-1-dodecyl-6-methyl-5,6-dihydropyrano[3,4-c]pyran-3,8-dione
CID 132580329
Ethyl 6-methoxy-5-oxo-1,2,3,4-tetrahydrobenzo[7]annulene-9-carboxylate
CID 15642660
[(2S,6R)-6-(cyclohexen-1-ylmethyl)-5-oxo-2H-pyran-2-yl]methyl (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
CID 15024567
[(2S,6R)-6-(cyclohexen-1-ylmethyl)-5-oxo-2H-pyran-2-yl]methyl (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 15024568
[(3S)-2-(5-methoxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-6-methylhepta-1,5-dien-3-yl] (Z)-2-methylbut-2-enoate
CID 162961439
[5-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-fluoro-4-hydroxy-6-oxo-2-pentylcyclohexa-2,4-dien-1-yl] acetate
CID 177067661
[2-[(2E)-3,7-dimethylocta-2,6-dienyl]-6-fluoro-3-hydroxy-4-oxo-5-pentylcyclohexa-2,5-dien-1-yl] acetate
CID 177067676
ethyl (2E)-2-[3-(6,6-diacetyloxy-2,2-dimethyl-5-oxo-4H-1,3-benzodioxin-4-yl)propylidene]hex-5-enoate
CID 135012832
[(3R)-2-(5-methoxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-6-methylhepta-1,5-dien-3-yl] (Z)-2-methylbut-2-enoate
CID 162961438
[(3S)-2-(5-methoxy-4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-6-methylhepta-1,5-dien-3-yl] (E)-2-methylbut-2-enoate
CID 162961441
Bohlmann K3636
CID 5969145

Frequently Asked Questions

What is the IUPAC name of [4-ethoxy-3-fluoro-2-(4-methylpent-3-enyl)-8-oxo-7-pentyl-2,5-dihydrochromen-5-yl] acetate?
The IUPAC name of [4-ethoxy-3-fluoro-2-(4-methylpent-3-enyl)-8-oxo-7-pentyl-2,5-dihydrochromen-5-yl] acetate (CID 168939603) is [4-ethoxy-3-fluoro-2-(4-methylpent-3-enyl)-8-oxo-7-pentyl-2,5-dihydrochromen-5-yl] acetate.
What is the SMILES notation for [4-ethoxy-3-fluoro-2-(4-methylpent-3-enyl)-8-oxo-7-pentyl-2,5-dihydrochromen-5-yl] acetate?
The canonical SMILES for [4-ethoxy-3-fluoro-2-(4-methylpent-3-enyl)-8-oxo-7-pentyl-2,5-dihydrochromen-5-yl] acetate is CCCCCC1=CC(OC(C)=O)C2=C(OC(CCC=C(C)C)C(F)=C2OCC)C1=O.
What is the InChIKey of [4-ethoxy-3-fluoro-2-(4-methylpent-3-enyl)-8-oxo-7-pentyl-2,5-dihydrochromen-5-yl] acetate?
The InChIKey is NJUHLSRTLRDLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FO5/c1-6-8-9-12-17-14-19(29-16(5)26)20-23(28-7-2)21(25)18(13-10-11-15(3)4)30-24(20)22(17)27/h11,14,18-19H,6-10,12-13H2,1-5H3.
What are the key properties of [4-ethoxy-3-fluoro-2-(4-methylpent-3-enyl)-8-oxo-7-pentyl-2,5-dihydrochromen-5-yl] acetate?
[4-ethoxy-3-fluoro-2-(4-methylpent-3-enyl)-8-oxo-7-pentyl-2,5-dihydrochromen-5-yl] acetate has a molecular weight of 420.52 g/mol, XLogP of 5.62, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethoxy-3-fluoro-2-(4-methylpent-3-enyl)-8-oxo-7-pentyl-2,5-dihydrochromen-5-yl] acetate is sourced from PubChem (CID 168939603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).