8-fluoro-3-methyl-7-[(4-undecoxycyclohexyl)methoxy]isochromen-1-one

C28H41FO4 — CID 134190907

IUPAC8-fluoro-3-methyl-7-[(4-undecoxycyclohexyl)methoxy]isochromen-1-one
SMILESCCCCCCCCCCCOC1CCC(COc2ccc3cc(C)oc(=O)c3c2F)CC1
InChIInChI=1S/C28H41FO4/c1-3-4-5-6-7-8-9-10-11-18-31-24-15-12-22(13-16-24)20-32-25-17-14-23-19-21(2)33-28(30)26(23)27(25)29/h14,17,19,22,24H,3-13,15-16,18,20H2,1-2H3
InChIKeyMRIOYQZZMKDPCY-UHFFFAOYSA-N
MW460.63 g/mol
LogP7.73
Rot. Bonds14

About 8-fluoro-3-methyl-7-[(4-undecoxycyclohexyl)methoxy]isochromen-1-one

8-fluoro-3-methyl-7-[(4-undecoxycyclohexyl)methoxy]isochromen-1-one (PubChem CID 134190907) has the molecular formula C28H41FO4 and a molecular weight of 460.63 g/mol. Its IUPAC name is 8-fluoro-3-methyl-7-[(4-undecoxycyclohexyl)methoxy]isochromen-1-one.

Molecular Properties

Compound Name8-fluoro-3-methyl-7-[(4-undecoxycyclohexyl)methoxy]isochromen-1-one
PubChem CID134190907
Molecular FormulaC28H41FO4
Molecular Weight460.63 g/mol
Exact Mass460.30
IUPAC Name8-fluoro-3-methyl-7-[(4-undecoxycyclohexyl)methoxy]isochromen-1-one
SMILESCCCCCCCCCCCOC1CCC(COc2ccc3cc(C)oc(=O)c3c2F)CC1
InChIInChI=1S/C28H41FO4/c1-3-4-5-6-7-8-9-10-11-18-31-24-15-12-22(13-16-24)20-32-25-17-14-23-19-21(2)33-28(30)26(23)27(25)29/h14,17,19,22,24H,3-13,15-16,18,20H2,1-2H3
InChIKeyMRIOYQZZMKDPCY-UHFFFAOYSA-N
XLogP7.73
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.63
LogP ≤ 57.73
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-3-methyl-7-nonoxyisochromen-1-one
CID 134190444
8-fluoro-7-hexoxy-3-methylisochromen-1-one
CID 134190406
3-ethyl-8-fluoro-7-octoxyisochromen-1-one
CID 134190431
3-ethyl-8-fluoro-7-hexoxyisochromen-1-one
CID 134190402
7-butoxy-8-fluoro-3-hexylisochromen-1-one
CID 134190382
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-7-hexoxy-3-propylisochromen-1-one
CID 134190412
8-fluoro-3-heptyl-7-pentoxyisochromen-1-one
CID 134190400
2,3-difluoro-1-hexoxy-4-[(4-pentylcyclohexyl)methoxy]benzene
CID 19103474
7-ethoxy-8-fluoro-3-hexylisochromen-1-one
CID 134190360

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-3-methyl-7-[(4-undecoxycyclohexyl)methoxy]isochromen-1-one?
The IUPAC name of 8-fluoro-3-methyl-7-[(4-undecoxycyclohexyl)methoxy]isochromen-1-one (CID 134190907) is 8-fluoro-3-methyl-7-[(4-undecoxycyclohexyl)methoxy]isochromen-1-one.
What is the SMILES notation for 8-fluoro-3-methyl-7-[(4-undecoxycyclohexyl)methoxy]isochromen-1-one?
The canonical SMILES for 8-fluoro-3-methyl-7-[(4-undecoxycyclohexyl)methoxy]isochromen-1-one is CCCCCCCCCCCOC1CCC(COc2ccc3cc(C)oc(=O)c3c2F)CC1.
What is the InChIKey of 8-fluoro-3-methyl-7-[(4-undecoxycyclohexyl)methoxy]isochromen-1-one?
The InChIKey is MRIOYQZZMKDPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41FO4/c1-3-4-5-6-7-8-9-10-11-18-31-24-15-12-22(13-16-24)20-32-25-17-14-23-19-21(2)33-28(30)26(23)27(25)29/h14,17,19,22,24H,3-13,15-16,18,20H2,1-2H3.
What are the key properties of 8-fluoro-3-methyl-7-[(4-undecoxycyclohexyl)methoxy]isochromen-1-one?
8-fluoro-3-methyl-7-[(4-undecoxycyclohexyl)methoxy]isochromen-1-one has a molecular weight of 460.63 g/mol, XLogP of 7.73, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-3-methyl-7-[(4-undecoxycyclohexyl)methoxy]isochromen-1-one is sourced from PubChem (CID 134190907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).