3-ethoxyprop-1-ene;2-[(1Z)-3-fluorobuta-1,3-dienyl]xanthen-9-one;fluoromethane

C23H24F2O3 — CID 145218879

IUPAC3-ethoxyprop-1-ene;2-[(1Z)-3-fluorobuta-1,3-dienyl]xanthen-9-one;fluoromethane
SMILESC=C(F)/C=C\c1ccc2oc3ccccc3c(=O)c2c1.C=CCOCC.CF
InChIInChI=1S/C17H11FO2.C5H10O.CH3F/c1-11(18)6-7-12-8-9-16-14(10-12)17(19)13-4-2-3-5-15(13)20-16;1-3-5-6-4-2;1-2/h2-10H,1H2;3H,1,4-5H2,2H3;1H3/b7-6-;;
InChIKeyKAQDSOMXVNHIRR-AQTVDGORSA-N
MW386.44 g/mol
LogP6.24
Rot. Bonds5

About 3-ethoxyprop-1-ene;2-[(1Z)-3-fluorobuta-1,3-dienyl]xanthen-9-one;fluoromethane

3-ethoxyprop-1-ene;2-[(1Z)-3-fluorobuta-1,3-dienyl]xanthen-9-one;fluoromethane (PubChem CID 145218879) has the molecular formula C23H24F2O3 and a molecular weight of 386.44 g/mol. Its IUPAC name is 3-ethoxyprop-1-ene;2-[(1Z)-3-fluorobuta-1,3-dienyl]xanthen-9-one;fluoromethane.

Molecular Properties

Compound Name3-ethoxyprop-1-ene;2-[(1Z)-3-fluorobuta-1,3-dienyl]xanthen-9-one;fluoromethane
PubChem CID145218879
Molecular FormulaC23H24F2O3
Molecular Weight386.44 g/mol
Exact Mass386.17
IUPAC Name3-ethoxyprop-1-ene;2-[(1Z)-3-fluorobuta-1,3-dienyl]xanthen-9-one;fluoromethane
SMILESC=C(F)/C=C\c1ccc2oc3ccccc3c(=O)c2c1.C=CCOCC.CF
InChIInChI=1S/C17H11FO2.C5H10O.CH3F/c1-11(18)6-7-12-8-9-16-14(10-12)17(19)13-4-2-3-5-15(13)20-16;1-3-5-6-4-2;1-2/h2-10H,1H2;3H,1,4-5H2,2H3;1H3/b7-6-;;
InChIKeyKAQDSOMXVNHIRR-AQTVDGORSA-N
XLogP6.24
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.44
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 3-ethoxyprop-1-ene;2-[(1Z)-3-fluorobuta-1,3-dienyl]xanthen-9-one;fluoromethane 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

2-[(1Z,3Z)-penta-1,3-dienyl]xanthen-9-one
CID 145218621
3-but-1-enylxanthen-9-one
CID 174636997
2-ethoxyxanthen-9-one
CID 14150405
propane;xanthen-9-one
CID 90876458
3-[(1Z,3E)-4-chloropenta-1,3-dienyl]xanthen-9-one
CID 145218435
3-[2-(4-hydroxyphenyl)ethenyl]xanthen-9-one
CID 174928168
2-methylxanthen-9-one;xanthen-9-one
CID 70546954
ethane-1,2-diol;2-methoxyxanthen-9-one
CID 126598327
N-(9-oxoxanthen-2-yl)acetamide
CID 72793124
2-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]xanthen-9-one
CID 15643867
ethyl propanoate;3-hydroxyxanthen-9-one
CID 174285230
2-[2-(2-ethoxyethylsulfanyl)-3,3-dimethylbutanoyl]xanthen-9-one
CID 118406364

Frequently Asked Questions

What is the IUPAC name of 3-ethoxyprop-1-ene;2-[(1Z)-3-fluorobuta-1,3-dienyl]xanthen-9-one;fluoromethane?
The IUPAC name of 3-ethoxyprop-1-ene;2-[(1Z)-3-fluorobuta-1,3-dienyl]xanthen-9-one;fluoromethane (CID 145218879) is 3-ethoxyprop-1-ene;2-[(1Z)-3-fluorobuta-1,3-dienyl]xanthen-9-one;fluoromethane.
What is the SMILES notation for 3-ethoxyprop-1-ene;2-[(1Z)-3-fluorobuta-1,3-dienyl]xanthen-9-one;fluoromethane?
The canonical SMILES for 3-ethoxyprop-1-ene;2-[(1Z)-3-fluorobuta-1,3-dienyl]xanthen-9-one;fluoromethane is C=C(F)/C=C\c1ccc2oc3ccccc3c(=O)c2c1.C=CCOCC.CF.
What is the InChIKey of 3-ethoxyprop-1-ene;2-[(1Z)-3-fluorobuta-1,3-dienyl]xanthen-9-one;fluoromethane?
The InChIKey is KAQDSOMXVNHIRR-AQTVDGORSA-N. The full InChI is InChI=1S/C17H11FO2.C5H10O.CH3F/c1-11(18)6-7-12-8-9-16-14(10-12)17(19)13-4-2-3-5-15(13)20-16;1-3-5-6-4-2;1-2/h2-10H,1H2;3H,1,4-5H2,2H3;1H3/b7-6-;;.
What are the key properties of 3-ethoxyprop-1-ene;2-[(1Z)-3-fluorobuta-1,3-dienyl]xanthen-9-one;fluoromethane?
3-ethoxyprop-1-ene;2-[(1Z)-3-fluorobuta-1,3-dienyl]xanthen-9-one;fluoromethane has a molecular weight of 386.44 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxyprop-1-ene;2-[(1Z)-3-fluorobuta-1,3-dienyl]xanthen-9-one;fluoromethane is sourced from PubChem (CID 145218879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).