3-fluoro-5-methoxy-2-[4-(4-pentylcyclohexyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-diene

C24H35FO — CID 139457529

IUPAC3-fluoro-5-methoxy-2-[4-(4-pentylcyclohexyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-diene
SMILESCCCCCC1CCC(C2=CCC(C3=CCC(OC)C=C3F)C=C2)CC1
InChIInChI=1S/C24H35FO/c1-3-4-5-6-18-7-9-19(10-8-18)20-11-13-21(14-12-20)23-16-15-22(26-2)17-24(23)25/h11-13,16-19,21-22H,3-10,14-15H2,1-2H3
InChIKeySDDXCLYRTSBXPL-UHFFFAOYSA-N
MW358.54 g/mol
LogP7.07
Rot. Bonds7

About 3-fluoro-5-methoxy-2-[4-(4-pentylcyclohexyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-diene

3-fluoro-5-methoxy-2-[4-(4-pentylcyclohexyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-diene (PubChem CID 139457529) has the molecular formula C24H35FO and a molecular weight of 358.54 g/mol. Its IUPAC name is 3-fluoro-5-methoxy-2-[4-(4-pentylcyclohexyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-diene.

Molecular Properties

Compound Name3-fluoro-5-methoxy-2-[4-(4-pentylcyclohexyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-diene
PubChem CID139457529
Molecular FormulaC24H35FO
Molecular Weight358.54 g/mol
Exact Mass358.27
IUPAC Name3-fluoro-5-methoxy-2-[4-(4-pentylcyclohexyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-diene
SMILESCCCCCC1CCC(C2=CCC(C3=CCC(OC)C=C3F)C=C2)CC1
InChIInChI=1S/C24H35FO/c1-3-4-5-6-18-7-9-19(10-8-18)20-11-13-21(14-12-20)23-16-15-22(26-2)17-24(23)25/h11-13,16-19,21-22H,3-10,14-15H2,1-2H3
InChIKeySDDXCLYRTSBXPL-UHFFFAOYSA-N
XLogP7.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.54
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-methoxy-2-[4-(4-pentylcyclohexyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-diene?
The IUPAC name of 3-fluoro-5-methoxy-2-[4-(4-pentylcyclohexyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-diene (CID 139457529) is 3-fluoro-5-methoxy-2-[4-(4-pentylcyclohexyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-diene.
What is the SMILES notation for 3-fluoro-5-methoxy-2-[4-(4-pentylcyclohexyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-diene?
The canonical SMILES for 3-fluoro-5-methoxy-2-[4-(4-pentylcyclohexyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-diene is CCCCCC1CCC(C2=CCC(C3=CCC(OC)C=C3F)C=C2)CC1.
What is the InChIKey of 3-fluoro-5-methoxy-2-[4-(4-pentylcyclohexyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-diene?
The InChIKey is SDDXCLYRTSBXPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35FO/c1-3-4-5-6-18-7-9-19(10-8-18)20-11-13-21(14-12-20)23-16-15-22(26-2)17-24(23)25/h11-13,16-19,21-22H,3-10,14-15H2,1-2H3.
What are the key properties of 3-fluoro-5-methoxy-2-[4-(4-pentylcyclohexyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-diene?
3-fluoro-5-methoxy-2-[4-(4-pentylcyclohexyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-diene has a molecular weight of 358.54 g/mol, XLogP of 7.07, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-methoxy-2-[4-(4-pentylcyclohexyl)cyclohexa-2,4-dien-1-yl]cyclohexa-1,3-diene is sourced from PubChem (CID 139457529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).