7-(4-but-3-enylcyclohexyl)-3-dodecyl-8-fluoroisochromen-1-one

C31H45FO2 — CID 134190793

IUPAC7-(4-but-3-enylcyclohexyl)-3-dodecyl-8-fluoroisochromen-1-one
SMILESC=CCCC1CCC(c2ccc3cc(CCCCCCCCCCCC)oc(=O)c3c2F)CC1
InChIInChI=1S/C31H45FO2/c1-3-5-7-8-9-10-11-12-13-14-16-27-23-26-21-22-28(30(32)29(26)31(33)34-27)25-19-17-24(18-20-25)15-6-4-2/h4,21-25H,2-3,5-20H2,1H3
InChIKeySRDKUOHJKOIDID-UHFFFAOYSA-N
MW468.70 g/mol
LogP9.64
Rot. Bonds15

About 7-(4-but-3-enylcyclohexyl)-3-dodecyl-8-fluoroisochromen-1-one

7-(4-but-3-enylcyclohexyl)-3-dodecyl-8-fluoroisochromen-1-one (PubChem CID 134190793) has the molecular formula C31H45FO2 and a molecular weight of 468.70 g/mol. Its IUPAC name is 7-(4-but-3-enylcyclohexyl)-3-dodecyl-8-fluoroisochromen-1-one.

Molecular Properties

Compound Name7-(4-but-3-enylcyclohexyl)-3-dodecyl-8-fluoroisochromen-1-one
PubChem CID134190793
Molecular FormulaC31H45FO2
Molecular Weight468.70 g/mol
Exact Mass468.34
IUPAC Name7-(4-but-3-enylcyclohexyl)-3-dodecyl-8-fluoroisochromen-1-one
SMILESC=CCCC1CCC(c2ccc3cc(CCCCCCCCCCCC)oc(=O)c3c2F)CC1
InChIInChI=1S/C31H45FO2/c1-3-5-7-8-9-10-11-12-13-14-16-27-23-26-21-22-28(30(32)29(26)31(33)34-27)25-19-17-24(18-20-25)15-6-4-2/h4,21-25H,2-3,5-20H2,1H3
InChIKeySRDKUOHJKOIDID-UHFFFAOYSA-N
XLogP9.64
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.70
LogP ≤ 59.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-hexyl-7-[2-(4-propylcyclohexyl)ethyl]isochromen-1-one
CID 134190841
3-[4-(4-ethenylcyclohexyl)cyclohexyl]-8-fluoro-7-(4-pentylcyclohexyl)isochromen-1-one
CID 134191186
3-decyl-7-[2-(4-ethylcyclohexyl)ethyl]-8-fluoroisochromen-1-one
CID 134190858
8-fluoro-3-nonyl-7-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]isochromen-1-one
CID 134190855
2-(4-but-3-enylcyclohexyl)-1-fluoro-6-pentylnaphthalene
CID 139863041
1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]-4-(2,3-difluoro-4-heptylphenyl)-2,3-difluorobenzene
CID 20621628
8-fluoro-7-methoxy-3-[2-(4-nonylcyclohexyl)ethyl]isochromen-1-one
CID 134190742
7-butoxy-8-fluoro-3-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]isochromen-1-one
CID 134190699
7-[(4-ethylcyclohexyl)oxymethyl]-8-fluoro-3-pentylisochromen-1-one
CID 134191026
7-[4-[(1E)-hexa-1,5-dienyl]cyclohexyl]-3-pentylisochromen-1-one
CID 134190948
7-ethoxy-8-fluoro-3-hexylisochromen-1-one
CID 134190360
7-ethoxy-8-fluoro-3-nonylisochromen-1-one
CID 134190363

Frequently Asked Questions

What is the IUPAC name of 7-(4-but-3-enylcyclohexyl)-3-dodecyl-8-fluoroisochromen-1-one?
The IUPAC name of 7-(4-but-3-enylcyclohexyl)-3-dodecyl-8-fluoroisochromen-1-one (CID 134190793) is 7-(4-but-3-enylcyclohexyl)-3-dodecyl-8-fluoroisochromen-1-one.
What is the SMILES notation for 7-(4-but-3-enylcyclohexyl)-3-dodecyl-8-fluoroisochromen-1-one?
The canonical SMILES for 7-(4-but-3-enylcyclohexyl)-3-dodecyl-8-fluoroisochromen-1-one is C=CCCC1CCC(c2ccc3cc(CCCCCCCCCCCC)oc(=O)c3c2F)CC1.
What is the InChIKey of 7-(4-but-3-enylcyclohexyl)-3-dodecyl-8-fluoroisochromen-1-one?
The InChIKey is SRDKUOHJKOIDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45FO2/c1-3-5-7-8-9-10-11-12-13-14-16-27-23-26-21-22-28(30(32)29(26)31(33)34-27)25-19-17-24(18-20-25)15-6-4-2/h4,21-25H,2-3,5-20H2,1H3.
What are the key properties of 7-(4-but-3-enylcyclohexyl)-3-dodecyl-8-fluoroisochromen-1-one?
7-(4-but-3-enylcyclohexyl)-3-dodecyl-8-fluoroisochromen-1-one has a molecular weight of 468.70 g/mol, XLogP of 9.64, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-but-3-enylcyclohexyl)-3-dodecyl-8-fluoroisochromen-1-one is sourced from PubChem (CID 134190793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).