7-[[4-[(E)-but-2-enoxy]phenyl]methoxy]-8-fluoro-3-propylisochromen-1-one

C23H23FO4 — CID 134190929

IUPAC7-[[4-[(E)-but-2-enoxy]phenyl]methoxy]-8-fluoro-3-propylisochromen-1-one
SMILESC/C=C/COc1ccc(COc2ccc3cc(CCC)oc(=O)c3c2F)cc1
InChIInChI=1S/C23H23FO4/c1-3-5-13-26-18-10-7-16(8-11-18)15-27-20-12-9-17-14-19(6-4-2)28-23(25)21(17)22(20)24/h3,5,7-12,14H,4,6,13,15H2,1-2H3/b5-3+
InChIKeySTKQNZFTOXSABP-HWKANZROSA-N
MW382.43 g/mol
LogP5.42
Rot. Bonds8

About 7-[[4-[(E)-but-2-enoxy]phenyl]methoxy]-8-fluoro-3-propylisochromen-1-one

7-[[4-[(E)-but-2-enoxy]phenyl]methoxy]-8-fluoro-3-propylisochromen-1-one (PubChem CID 134190929) has the molecular formula C23H23FO4 and a molecular weight of 382.43 g/mol. Its IUPAC name is 7-[[4-[(E)-but-2-enoxy]phenyl]methoxy]-8-fluoro-3-propylisochromen-1-one.

Molecular Properties

Compound Name7-[[4-[(E)-but-2-enoxy]phenyl]methoxy]-8-fluoro-3-propylisochromen-1-one
PubChem CID134190929
Molecular FormulaC23H23FO4
Molecular Weight382.43 g/mol
Exact Mass382.16
IUPAC Name7-[[4-[(E)-but-2-enoxy]phenyl]methoxy]-8-fluoro-3-propylisochromen-1-one
SMILESC/C=C/COc1ccc(COc2ccc3cc(CCC)oc(=O)c3c2F)cc1
InChIInChI=1S/C23H23FO4/c1-3-5-13-26-18-10-7-16(8-11-18)15-27-20-12-9-17-14-19(6-4-2)28-23(25)21(17)22(20)24/h3,5,7-12,14H,4,6,13,15H2,1-2H3/b5-3+
InChIKeySTKQNZFTOXSABP-HWKANZROSA-N
XLogP5.42
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.43
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-[[4-[(E)-but-2-enoxy]phenyl]methoxy]-8-fluoro-3-propylisochromen-1-one with MolForge

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Related Compounds

8-fluoro-7-[(E)-pent-3-enoxy]-3-pentylisochromen-1-one
CID 134190523
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-3-[(E)-pent-3-enyl]-7-undecoxyisochromen-1-one
CID 134190499
8-fluoro-7-hexoxy-3-propylisochromen-1-one
CID 134190412
7-[(4-ethyl-2,3-difluorophenoxy)methyl]-8-fluoro-3-propylisochromen-1-one
CID 134191072
3-butyl-8-fluoro-7-prop-2-enoxyisochromen-1-one
CID 134190517
7-butoxy-8-fluoro-3-hexylisochromen-1-one
CID 134190382
7-butoxy-3-[(E)-dec-3-enyl]-8-fluoroisochromen-1-one
CID 134190562
7-ethoxy-8-fluoro-3-hexylisochromen-1-one
CID 134190360
7-ethoxy-8-fluoro-3-nonylisochromen-1-one
CID 134190363
8-fluoro-3-octyl-7-pentoxyisochromen-1-one
CID 134190404

Frequently Asked Questions

What is the IUPAC name of 7-[[4-[(E)-but-2-enoxy]phenyl]methoxy]-8-fluoro-3-propylisochromen-1-one?
The IUPAC name of 7-[[4-[(E)-but-2-enoxy]phenyl]methoxy]-8-fluoro-3-propylisochromen-1-one (CID 134190929) is 7-[[4-[(E)-but-2-enoxy]phenyl]methoxy]-8-fluoro-3-propylisochromen-1-one.
What is the SMILES notation for 7-[[4-[(E)-but-2-enoxy]phenyl]methoxy]-8-fluoro-3-propylisochromen-1-one?
The canonical SMILES for 7-[[4-[(E)-but-2-enoxy]phenyl]methoxy]-8-fluoro-3-propylisochromen-1-one is C/C=C/COc1ccc(COc2ccc3cc(CCC)oc(=O)c3c2F)cc1.
What is the InChIKey of 7-[[4-[(E)-but-2-enoxy]phenyl]methoxy]-8-fluoro-3-propylisochromen-1-one?
The InChIKey is STKQNZFTOXSABP-HWKANZROSA-N. The full InChI is InChI=1S/C23H23FO4/c1-3-5-13-26-18-10-7-16(8-11-18)15-27-20-12-9-17-14-19(6-4-2)28-23(25)21(17)22(20)24/h3,5,7-12,14H,4,6,13,15H2,1-2H3/b5-3+.
What are the key properties of 7-[[4-[(E)-but-2-enoxy]phenyl]methoxy]-8-fluoro-3-propylisochromen-1-one?
7-[[4-[(E)-but-2-enoxy]phenyl]methoxy]-8-fluoro-3-propylisochromen-1-one has a molecular weight of 382.43 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[(E)-but-2-enoxy]phenyl]methoxy]-8-fluoro-3-propylisochromen-1-one is sourced from PubChem (CID 134190929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).