7-butoxy-8-fluoro-3-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]isochromen-1-one

C27H35FO3 — CID 134190699

IUPAC7-butoxy-8-fluoro-3-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]isochromen-1-one
SMILESC=CCC/C=C/CCC1CCC(c2cc3ccc(OCCCC)c(F)c3c(=O)o2)CC1
InChIInChI=1S/C27H35FO3/c1-3-5-7-8-9-10-11-20-12-14-21(15-13-20)24-19-22-16-17-23(30-18-6-4-2)26(28)25(22)27(29)31-24/h3,8-9,16-17,19-21H,1,4-7,10-15,18H2,2H3/b9-8+
InChIKeyQGPDZDSKDFVHNL-CMDGGOBGSA-N
MW426.57 g/mol
LogP7.69
Rot. Bonds11

About 7-butoxy-8-fluoro-3-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]isochromen-1-one

7-butoxy-8-fluoro-3-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]isochromen-1-one (PubChem CID 134190699) has the molecular formula C27H35FO3 and a molecular weight of 426.57 g/mol. Its IUPAC name is 7-butoxy-8-fluoro-3-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]isochromen-1-one.

Molecular Properties

Compound Name7-butoxy-8-fluoro-3-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]isochromen-1-one
PubChem CID134190699
Molecular FormulaC27H35FO3
Molecular Weight426.57 g/mol
Exact Mass426.26
IUPAC Name7-butoxy-8-fluoro-3-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]isochromen-1-one
SMILESC=CCC/C=C/CCC1CCC(c2cc3ccc(OCCCC)c(F)c3c(=O)o2)CC1
InChIInChI=1S/C27H35FO3/c1-3-5-7-8-9-10-11-20-12-14-21(15-13-20)24-19-22-16-17-23(30-18-6-4-2)26(28)25(22)27(29)31-24/h3,8-9,16-17,19-21H,1,4-7,10-15,18H2,2H3/b9-8+
InChIKeyQGPDZDSKDFVHNL-CMDGGOBGSA-N
XLogP7.69
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.57
LogP ≤ 57.69
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'}

Analyze 7-butoxy-8-fluoro-3-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]isochromen-1-one with MolForge

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Launch Full Analysis

Related Compounds

7-ethoxy-8-fluoro-3-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]isochromen-1-one
CID 134190713
7-butoxy-3-[(E)-1,2-difluoro-2-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]ethenyl]-8-fluoroisochromen-1-one
CID 134190990
3-[4-(4-ethenylcyclohexyl)cyclohexyl]-8-fluoro-7-(4-pentylcyclohexyl)isochromen-1-one
CID 134191186
3-[4-(4-but-3-enyl-3-fluorophenyl)cyclohexyl]-8-fluoro-7-[(4-propylphenyl)methoxy]isochromen-1-one
CID 134191224
7-(4-but-3-enylcyclohexyl)-3-dodecyl-8-fluoroisochromen-1-one
CID 134190793
1-butoxy-4-[4-[4-(4-ethenylcyclohexyl)but-3-enyl]cyclohexyl]-2,3-difluorobenzene
CID 58479557
8-fluoro-3-methyl-7-[(4-undecoxycyclohexyl)methoxy]isochromen-1-one
CID 134190907
8-fluoro-3-methyl-7-nonoxyisochromen-1-one
CID 134190444
8-fluoro-7-hexoxy-3-methylisochromen-1-one
CID 134190406
7-butoxy-3-[(E)-dec-3-enyl]-8-fluoroisochromen-1-one
CID 134190562
8-fluoro-7-hexoxy-3-prop-2-enylisochromen-1-one
CID 134190477
8-fluoro-7-propoxy-3-[1,1,2,2-tetrafluoro-2-[4-[(3E)-octa-3,7-dienyl]phenyl]ethyl]isochromen-1-one
CID 134191016

Frequently Asked Questions

What is the IUPAC name of 7-butoxy-8-fluoro-3-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]isochromen-1-one?
The IUPAC name of 7-butoxy-8-fluoro-3-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]isochromen-1-one (CID 134190699) is 7-butoxy-8-fluoro-3-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]isochromen-1-one.
What is the SMILES notation for 7-butoxy-8-fluoro-3-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]isochromen-1-one?
The canonical SMILES for 7-butoxy-8-fluoro-3-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]isochromen-1-one is C=CCC/C=C/CCC1CCC(c2cc3ccc(OCCCC)c(F)c3c(=O)o2)CC1.
What is the InChIKey of 7-butoxy-8-fluoro-3-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]isochromen-1-one?
The InChIKey is QGPDZDSKDFVHNL-CMDGGOBGSA-N. The full InChI is InChI=1S/C27H35FO3/c1-3-5-7-8-9-10-11-20-12-14-21(15-13-20)24-19-22-16-17-23(30-18-6-4-2)26(28)25(22)27(29)31-24/h3,8-9,16-17,19-21H,1,4-7,10-15,18H2,2H3/b9-8+.
What are the key properties of 7-butoxy-8-fluoro-3-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]isochromen-1-one?
7-butoxy-8-fluoro-3-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]isochromen-1-one has a molecular weight of 426.57 g/mol, XLogP of 7.69, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butoxy-8-fluoro-3-[4-[(3E)-octa-3,7-dienyl]cyclohexyl]isochromen-1-one is sourced from PubChem (CID 134190699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).