7-ethoxy-8-fluoro-3-[4-[4-(7-methoxyheptyl)cyclohexyl]butyl]isochromen-1-one

C29H43FO4 — CID 134190975

IUPAC7-ethoxy-8-fluoro-3-[4-[4-(7-methoxyheptyl)cyclohexyl]butyl]isochromen-1-one
SMILESCCOc1ccc2cc(CCCCC3CCC(CCCCCCCOC)CC3)oc(=O)c2c1F
InChIInChI=1S/C29H43FO4/c1-3-33-26-19-18-24-21-25(34-29(31)27(24)28(26)30)13-9-8-12-23-16-14-22(15-17-23)11-7-5-4-6-10-20-32-2/h18-19,21-23H,3-17,20H2,1-2H3
InChIKeyVZMUQNGOIRZHAE-UHFFFAOYSA-N
MW474.66 g/mol
LogP7.84
Rot. Bonds15

About 7-ethoxy-8-fluoro-3-[4-[4-(7-methoxyheptyl)cyclohexyl]butyl]isochromen-1-one

7-ethoxy-8-fluoro-3-[4-[4-(7-methoxyheptyl)cyclohexyl]butyl]isochromen-1-one (PubChem CID 134190975) has the molecular formula C29H43FO4 and a molecular weight of 474.66 g/mol. Its IUPAC name is 7-ethoxy-8-fluoro-3-[4-[4-(7-methoxyheptyl)cyclohexyl]butyl]isochromen-1-one.

Molecular Properties

Compound Name7-ethoxy-8-fluoro-3-[4-[4-(7-methoxyheptyl)cyclohexyl]butyl]isochromen-1-one
PubChem CID134190975
Molecular FormulaC29H43FO4
Molecular Weight474.66 g/mol
Exact Mass474.31
IUPAC Name7-ethoxy-8-fluoro-3-[4-[4-(7-methoxyheptyl)cyclohexyl]butyl]isochromen-1-one
SMILESCCOc1ccc2cc(CCCCC3CCC(CCCCCCCOC)CC3)oc(=O)c2c1F
InChIInChI=1S/C29H43FO4/c1-3-33-26-19-18-24-21-25(34-29(31)27(24)28(26)30)13-9-8-12-23-16-14-22(15-17-23)11-7-5-4-6-10-20-32-2/h18-19,21-23H,3-17,20H2,1-2H3
InChIKeyVZMUQNGOIRZHAE-UHFFFAOYSA-N
XLogP7.84
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.66
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-fluoro-7-methoxy-3-[2-(4-nonylcyclohexyl)ethyl]isochromen-1-one
CID 134190742
7-ethoxy-8-fluoro-3-nonylisochromen-1-one
CID 134190363
7-ethoxy-8-fluoro-3-hexylisochromen-1-one
CID 134190360
8-fluoro-3-octyl-7-pentoxyisochromen-1-one
CID 134190404
8-fluoro-7-nonoxy-3-octylisochromen-1-one
CID 134190449
8-fluoro-7-heptoxy-3-heptylisochromen-1-one
CID 134190423
8-fluoro-3-heptyl-7-pentoxyisochromen-1-one
CID 134190400
7-butoxy-8-fluoro-3-hexylisochromen-1-one
CID 134190382
8-fluoro-3-(4-fluorobutyl)-7-octoxyisochromen-1-one
CID 134190606
8-fluoro-7-hexoxy-3-propylisochromen-1-one
CID 134190412
3-butyl-8-fluoro-7-(7,7,7-trifluoroheptoxy)isochromen-1-one
CID 134197739
8-fluoro-3-hexyl-7-[2-(4-propylcyclohexyl)ethyl]isochromen-1-one
CID 134190841

Frequently Asked Questions

What is the IUPAC name of 7-ethoxy-8-fluoro-3-[4-[4-(7-methoxyheptyl)cyclohexyl]butyl]isochromen-1-one?
The IUPAC name of 7-ethoxy-8-fluoro-3-[4-[4-(7-methoxyheptyl)cyclohexyl]butyl]isochromen-1-one (CID 134190975) is 7-ethoxy-8-fluoro-3-[4-[4-(7-methoxyheptyl)cyclohexyl]butyl]isochromen-1-one.
What is the SMILES notation for 7-ethoxy-8-fluoro-3-[4-[4-(7-methoxyheptyl)cyclohexyl]butyl]isochromen-1-one?
The canonical SMILES for 7-ethoxy-8-fluoro-3-[4-[4-(7-methoxyheptyl)cyclohexyl]butyl]isochromen-1-one is CCOc1ccc2cc(CCCCC3CCC(CCCCCCCOC)CC3)oc(=O)c2c1F.
What is the InChIKey of 7-ethoxy-8-fluoro-3-[4-[4-(7-methoxyheptyl)cyclohexyl]butyl]isochromen-1-one?
The InChIKey is VZMUQNGOIRZHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43FO4/c1-3-33-26-19-18-24-21-25(34-29(31)27(24)28(26)30)13-9-8-12-23-16-14-22(15-17-23)11-7-5-4-6-10-20-32-2/h18-19,21-23H,3-17,20H2,1-2H3.
What are the key properties of 7-ethoxy-8-fluoro-3-[4-[4-(7-methoxyheptyl)cyclohexyl]butyl]isochromen-1-one?
7-ethoxy-8-fluoro-3-[4-[4-(7-methoxyheptyl)cyclohexyl]butyl]isochromen-1-one has a molecular weight of 474.66 g/mol, XLogP of 7.84, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethoxy-8-fluoro-3-[4-[4-(7-methoxyheptyl)cyclohexyl]butyl]isochromen-1-one is sourced from PubChem (CID 134190975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).