8-fluoro-7-[4-(4-methylphenyl)phenyl]-3-pentylisochromen-1-one

C27H25FO2 — CID 134191167

IUPAC8-fluoro-7-[4-(4-methylphenyl)phenyl]-3-pentylisochromen-1-one
SMILESCCCCCc1cc2ccc(-c3ccc(-c4ccc(C)cc4)cc3)c(F)c2c(=O)o1
InChIInChI=1S/C27H25FO2/c1-3-4-5-6-23-17-22-15-16-24(26(28)25(22)27(29)30-23)21-13-11-20(12-14-21)19-9-7-18(2)8-10-19/h7-17H,3-6H2,1-2H3
InChIKeyZFLGDFSKXLKNHZ-UHFFFAOYSA-N
MW400.49 g/mol
LogP7.31
Rot. Bonds6

About 8-fluoro-7-[4-(4-methylphenyl)phenyl]-3-pentylisochromen-1-one

8-fluoro-7-[4-(4-methylphenyl)phenyl]-3-pentylisochromen-1-one (PubChem CID 134191167) has the molecular formula C27H25FO2 and a molecular weight of 400.49 g/mol. Its IUPAC name is 8-fluoro-7-[4-(4-methylphenyl)phenyl]-3-pentylisochromen-1-one.

Molecular Properties

Compound Name8-fluoro-7-[4-(4-methylphenyl)phenyl]-3-pentylisochromen-1-one
PubChem CID134191167
Molecular FormulaC27H25FO2
Molecular Weight400.49 g/mol
Exact Mass400.18
IUPAC Name8-fluoro-7-[4-(4-methylphenyl)phenyl]-3-pentylisochromen-1-one
SMILESCCCCCc1cc2ccc(-c3ccc(-c4ccc(C)cc4)cc3)c(F)c2c(=O)o1
InChIInChI=1S/C27H25FO2/c1-3-4-5-6-23-17-22-15-16-24(26(28)25(22)27(29)30-23)21-13-11-20(12-14-21)19-9-7-18(2)8-10-19/h7-17H,3-6H2,1-2H3
InChIKeyZFLGDFSKXLKNHZ-UHFFFAOYSA-N
XLogP7.31
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.49
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

8-fluoro-7-[4-(4-heptylphenyl)phenyl]-3-octylisochromen-1-one
CID 134191179
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
7-butoxy-8-fluoro-3-hexylisochromen-1-one
CID 134190382
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
3-butyl-8-fluoro-7-[2-(4-pentylphenyl)ethyl]isochromen-1-one
CID 134190866
8-fluoro-3-(4-fluorobutyl)-7-octoxyisochromen-1-one
CID 134190606
7-[2-(2,3-difluoro-4-pentylphenyl)ethyl]-3-ethyl-8-fluoroisochromen-1-one
CID 134190875
3-butyl-8-fluoro-7-prop-2-enoxyisochromen-1-one
CID 134190517

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-7-[4-(4-methylphenyl)phenyl]-3-pentylisochromen-1-one?
The IUPAC name of 8-fluoro-7-[4-(4-methylphenyl)phenyl]-3-pentylisochromen-1-one (CID 134191167) is 8-fluoro-7-[4-(4-methylphenyl)phenyl]-3-pentylisochromen-1-one.
What is the SMILES notation for 8-fluoro-7-[4-(4-methylphenyl)phenyl]-3-pentylisochromen-1-one?
The canonical SMILES for 8-fluoro-7-[4-(4-methylphenyl)phenyl]-3-pentylisochromen-1-one is CCCCCc1cc2ccc(-c3ccc(-c4ccc(C)cc4)cc3)c(F)c2c(=O)o1.
What is the InChIKey of 8-fluoro-7-[4-(4-methylphenyl)phenyl]-3-pentylisochromen-1-one?
The InChIKey is ZFLGDFSKXLKNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FO2/c1-3-4-5-6-23-17-22-15-16-24(26(28)25(22)27(29)30-23)21-13-11-20(12-14-21)19-9-7-18(2)8-10-19/h7-17H,3-6H2,1-2H3.
What are the key properties of 8-fluoro-7-[4-(4-methylphenyl)phenyl]-3-pentylisochromen-1-one?
8-fluoro-7-[4-(4-methylphenyl)phenyl]-3-pentylisochromen-1-one has a molecular weight of 400.49 g/mol, XLogP of 7.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-7-[4-(4-methylphenyl)phenyl]-3-pentylisochromen-1-one is sourced from PubChem (CID 134191167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).