7-butoxy-3-[(E)-dec-3-enyl]-8-fluoroisochromen-1-one

C23H31FO3 — CID 134190562

IUPAC7-butoxy-3-[(E)-dec-3-enyl]-8-fluoroisochromen-1-one
SMILESCCCCCC/C=C/CCc1cc2ccc(OCCCC)c(F)c2c(=O)o1
InChIInChI=1S/C23H31FO3/c1-3-5-7-8-9-10-11-12-13-19-17-18-14-15-20(26-16-6-4-2)22(24)21(18)23(25)27-19/h10-11,14-15,17H,3-9,12-13,16H2,1-2H3/b11-10+
InChIKeyWMIVDHPDCXEHIC-ZHACJKMWSA-N
MW374.50 g/mol
LogP6.57
Rot. Bonds12

About 7-butoxy-3-[(E)-dec-3-enyl]-8-fluoroisochromen-1-one

7-butoxy-3-[(E)-dec-3-enyl]-8-fluoroisochromen-1-one (PubChem CID 134190562) has the molecular formula C23H31FO3 and a molecular weight of 374.50 g/mol. Its IUPAC name is 7-butoxy-3-[(E)-dec-3-enyl]-8-fluoroisochromen-1-one.

Molecular Properties

Compound Name7-butoxy-3-[(E)-dec-3-enyl]-8-fluoroisochromen-1-one
PubChem CID134190562
Molecular FormulaC23H31FO3
Molecular Weight374.50 g/mol
Exact Mass374.23
IUPAC Name7-butoxy-3-[(E)-dec-3-enyl]-8-fluoroisochromen-1-one
SMILESCCCCCC/C=C/CCc1cc2ccc(OCCCC)c(F)c2c(=O)o1
InChIInChI=1S/C23H31FO3/c1-3-5-7-8-9-10-11-12-13-19-17-18-14-15-20(26-16-6-4-2)22(24)21(18)23(25)27-19/h10-11,14-15,17H,3-9,12-13,16H2,1-2H3/b11-10+
InChIKeyWMIVDHPDCXEHIC-ZHACJKMWSA-N
XLogP6.57
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.50
LogP ≤ 56.57
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-3-[(E)-pent-3-enyl]-7-undecoxyisochromen-1-one
CID 134190499
7-butoxy-8-fluoro-3-hexylisochromen-1-one
CID 134190382
8-fluoro-7-nonoxy-3-octylisochromen-1-one
CID 134190449
8-fluoro-3-octyl-7-pentoxyisochromen-1-one
CID 134190404
8-fluoro-7-hexoxy-3-propylisochromen-1-one
CID 134190412
8-fluoro-7-heptoxy-3-heptylisochromen-1-one
CID 134190423
8-fluoro-3-heptyl-7-pentoxyisochromen-1-one
CID 134190400
3-(4,4-difluorobut-3-enyl)-8-fluoro-7-octoxyisochromen-1-one
CID 134190603
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
3-ethyl-8-fluoro-7-hexoxyisochromen-1-one
CID 134190402
3-ethyl-8-fluoro-7-octoxyisochromen-1-one
CID 134190431

Frequently Asked Questions

What is the IUPAC name of 7-butoxy-3-[(E)-dec-3-enyl]-8-fluoroisochromen-1-one?
The IUPAC name of 7-butoxy-3-[(E)-dec-3-enyl]-8-fluoroisochromen-1-one (CID 134190562) is 7-butoxy-3-[(E)-dec-3-enyl]-8-fluoroisochromen-1-one.
What is the SMILES notation for 7-butoxy-3-[(E)-dec-3-enyl]-8-fluoroisochromen-1-one?
The canonical SMILES for 7-butoxy-3-[(E)-dec-3-enyl]-8-fluoroisochromen-1-one is CCCCCC/C=C/CCc1cc2ccc(OCCCC)c(F)c2c(=O)o1.
What is the InChIKey of 7-butoxy-3-[(E)-dec-3-enyl]-8-fluoroisochromen-1-one?
The InChIKey is WMIVDHPDCXEHIC-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H31FO3/c1-3-5-7-8-9-10-11-12-13-19-17-18-14-15-20(26-16-6-4-2)22(24)21(18)23(25)27-19/h10-11,14-15,17H,3-9,12-13,16H2,1-2H3/b11-10+.
What are the key properties of 7-butoxy-3-[(E)-dec-3-enyl]-8-fluoroisochromen-1-one?
7-butoxy-3-[(E)-dec-3-enyl]-8-fluoroisochromen-1-one has a molecular weight of 374.50 g/mol, XLogP of 6.57, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butoxy-3-[(E)-dec-3-enyl]-8-fluoroisochromen-1-one is sourced from PubChem (CID 134190562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).