8-fluoro-3-[(E)-pent-3-enyl]-7-undecoxyisochromen-1-one

C25H35FO3 — CID 134190499

IUPAC8-fluoro-3-[(E)-pent-3-enyl]-7-undecoxyisochromen-1-one
SMILESC/C=C/CCc1cc2ccc(OCCCCCCCCCCC)c(F)c2c(=O)o1
InChIInChI=1S/C25H35FO3/c1-3-5-7-8-9-10-11-12-14-18-28-22-17-16-20-19-21(15-13-6-4-2)29-25(27)23(20)24(22)26/h4,6,16-17,19H,3,5,7-15,18H2,1-2H3/b6-4+
InChIKeyIEFYGEKSOOJSOW-GQCTYLIASA-N
MW402.55 g/mol
LogP7.35
Rot. Bonds14

About 8-fluoro-3-[(E)-pent-3-enyl]-7-undecoxyisochromen-1-one

8-fluoro-3-[(E)-pent-3-enyl]-7-undecoxyisochromen-1-one (PubChem CID 134190499) has the molecular formula C25H35FO3 and a molecular weight of 402.55 g/mol. Its IUPAC name is 8-fluoro-3-[(E)-pent-3-enyl]-7-undecoxyisochromen-1-one.

Molecular Properties

Compound Name8-fluoro-3-[(E)-pent-3-enyl]-7-undecoxyisochromen-1-one
PubChem CID134190499
Molecular FormulaC25H35FO3
Molecular Weight402.55 g/mol
Exact Mass402.26
IUPAC Name8-fluoro-3-[(E)-pent-3-enyl]-7-undecoxyisochromen-1-one
SMILESC/C=C/CCc1cc2ccc(OCCCCCCCCCCC)c(F)c2c(=O)o1
InChIInChI=1S/C25H35FO3/c1-3-5-7-8-9-10-11-12-14-18-28-22-17-16-20-19-21(15-13-6-4-2)29-25(27)23(20)24(22)26/h4,6,16-17,19H,3,5,7-15,18H2,1-2H3/b6-4+
InChIKeyIEFYGEKSOOJSOW-GQCTYLIASA-N
XLogP7.35
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.55
LogP ≤ 57.35
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'}

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Related Compounds

8-fluoro-7-[(E)-pent-3-enoxy]-3-undecylisochromen-1-one
CID 134190546
8-fluoro-3-octyl-7-[(E)-pent-3-enoxy]isochromen-1-one
CID 134190535
8-fluoro-7-[(E)-pent-3-enoxy]-3-pentylisochromen-1-one
CID 134190523
7-butoxy-3-[(E)-dec-3-enyl]-8-fluoroisochromen-1-one
CID 134190562
8-fluoro-3-octyl-7-pentoxyisochromen-1-one
CID 134190404
8-fluoro-7-heptoxy-3-heptylisochromen-1-one
CID 134190423
8-fluoro-7-nonoxy-3-octylisochromen-1-one
CID 134190449
8-fluoro-7-hexoxy-3-propylisochromen-1-one
CID 134190412
8-fluoro-3-heptyl-7-pentoxyisochromen-1-one
CID 134190400
3-(4,4-difluorobut-3-enyl)-8-fluoro-7-octoxyisochromen-1-one
CID 134190603
7-butoxy-8-fluoro-3-hexylisochromen-1-one
CID 134190382
8-fluoro-3-(4-fluorobutyl)-7-octoxyisochromen-1-one
CID 134190606

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-3-[(E)-pent-3-enyl]-7-undecoxyisochromen-1-one?
The IUPAC name of 8-fluoro-3-[(E)-pent-3-enyl]-7-undecoxyisochromen-1-one (CID 134190499) is 8-fluoro-3-[(E)-pent-3-enyl]-7-undecoxyisochromen-1-one.
What is the SMILES notation for 8-fluoro-3-[(E)-pent-3-enyl]-7-undecoxyisochromen-1-one?
The canonical SMILES for 8-fluoro-3-[(E)-pent-3-enyl]-7-undecoxyisochromen-1-one is C/C=C/CCc1cc2ccc(OCCCCCCCCCCC)c(F)c2c(=O)o1.
What is the InChIKey of 8-fluoro-3-[(E)-pent-3-enyl]-7-undecoxyisochromen-1-one?
The InChIKey is IEFYGEKSOOJSOW-GQCTYLIASA-N. The full InChI is InChI=1S/C25H35FO3/c1-3-5-7-8-9-10-11-12-14-18-28-22-17-16-20-19-21(15-13-6-4-2)29-25(27)23(20)24(22)26/h4,6,16-17,19H,3,5,7-15,18H2,1-2H3/b6-4+.
What are the key properties of 8-fluoro-3-[(E)-pent-3-enyl]-7-undecoxyisochromen-1-one?
8-fluoro-3-[(E)-pent-3-enyl]-7-undecoxyisochromen-1-one has a molecular weight of 402.55 g/mol, XLogP of 7.35, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-3-[(E)-pent-3-enyl]-7-undecoxyisochromen-1-one is sourced from PubChem (CID 134190499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).