2-[4-(3-fluoropropyl)cyclohexyl]-5-(4-methoxycyclohexa-1,5-dien-1-yl)cyclohexa-1,3-diene

C22H31FO — CID 139457343

IUPAC2-[4-(3-fluoropropyl)cyclohexyl]-5-(4-methoxycyclohexa-1,5-dien-1-yl)cyclohexa-1,3-diene
SMILESCOC1C=CC(C2C=CC(C3CCC(CCCF)CC3)=CC2)=CC1
InChIInChI=1S/C22H31FO/c1-24-22-14-12-21(13-15-22)20-10-8-19(9-11-20)18-6-4-17(5-7-18)3-2-16-23/h8-10,12-14,17-18,20,22H,2-7,11,15-16H2,1H3
InChIKeyGBRWNMXAWZTKDH-UHFFFAOYSA-N
MW330.49 g/mol
LogP5.95
Rot. Bonds6

About 2-[4-(3-fluoropropyl)cyclohexyl]-5-(4-methoxycyclohexa-1,5-dien-1-yl)cyclohexa-1,3-diene

2-[4-(3-fluoropropyl)cyclohexyl]-5-(4-methoxycyclohexa-1,5-dien-1-yl)cyclohexa-1,3-diene (PubChem CID 139457343) has the molecular formula C22H31FO and a molecular weight of 330.49 g/mol. Its IUPAC name is 2-[4-(3-fluoropropyl)cyclohexyl]-5-(4-methoxycyclohexa-1,5-dien-1-yl)cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-[4-(3-fluoropropyl)cyclohexyl]-5-(4-methoxycyclohexa-1,5-dien-1-yl)cyclohexa-1,3-diene
PubChem CID139457343
Molecular FormulaC22H31FO
Molecular Weight330.49 g/mol
Exact Mass330.24
IUPAC Name2-[4-(3-fluoropropyl)cyclohexyl]-5-(4-methoxycyclohexa-1,5-dien-1-yl)cyclohexa-1,3-diene
SMILESCOC1C=CC(C2C=CC(C3CCC(CCCF)CC3)=CC2)=CC1
InChIInChI=1S/C22H31FO/c1-24-22-14-12-21(13-15-22)20-10-8-19(9-11-20)18-6-4-17(5-7-18)3-2-16-23/h8-10,12-14,17-18,20,22H,2-7,11,15-16H2,1H3
InChIKeyGBRWNMXAWZTKDH-UHFFFAOYSA-N
XLogP5.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.49
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2-[4-(3-fluoropropyl)cyclohexyl]-5-(4-methoxycyclohexa-1,5-dien-1-yl)cyclohexa-1,3-diene with MolForge

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Related Compounds

2-(4-Propylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 53788398
2-(4-Propylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 54552566
2-(4-Octylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 56606008
2-(4-Heptylcyclohexen-1-yl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 56610682
2-(4-Ethylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 56611013
2-(4-Ethylcyclohexyl)-5-(1,1,2,2,3,3,4,4,5-nonafluoropentoxy)cyclohexa-1,3-diene
CID 56611209
2-(4-Hexylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene
CID 56611573
2-(4-Pentylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 56611649
2-(4-Heptylcyclohexen-1-yl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene
CID 56612081
2-(4-Heptylcyclohexyl)-5-(2,2,2-trifluoroethoxy)cyclohexa-1,3-diene
CID 56612566
2-(4-Ethylcyclohexyl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene
CID 56615634
2-(4-Octylcyclohexen-1-yl)-5-(1,1,2,2,3-pentafluoropropoxy)cyclohexa-1,3-diene
CID 56617428

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluoropropyl)cyclohexyl]-5-(4-methoxycyclohexa-1,5-dien-1-yl)cyclohexa-1,3-diene?
The IUPAC name of 2-[4-(3-fluoropropyl)cyclohexyl]-5-(4-methoxycyclohexa-1,5-dien-1-yl)cyclohexa-1,3-diene (CID 139457343) is 2-[4-(3-fluoropropyl)cyclohexyl]-5-(4-methoxycyclohexa-1,5-dien-1-yl)cyclohexa-1,3-diene.
What is the SMILES notation for 2-[4-(3-fluoropropyl)cyclohexyl]-5-(4-methoxycyclohexa-1,5-dien-1-yl)cyclohexa-1,3-diene?
The canonical SMILES for 2-[4-(3-fluoropropyl)cyclohexyl]-5-(4-methoxycyclohexa-1,5-dien-1-yl)cyclohexa-1,3-diene is COC1C=CC(C2C=CC(C3CCC(CCCF)CC3)=CC2)=CC1.
What is the InChIKey of 2-[4-(3-fluoropropyl)cyclohexyl]-5-(4-methoxycyclohexa-1,5-dien-1-yl)cyclohexa-1,3-diene?
The InChIKey is GBRWNMXAWZTKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31FO/c1-24-22-14-12-21(13-15-22)20-10-8-19(9-11-20)18-6-4-17(5-7-18)3-2-16-23/h8-10,12-14,17-18,20,22H,2-7,11,15-16H2,1H3.
What are the key properties of 2-[4-(3-fluoropropyl)cyclohexyl]-5-(4-methoxycyclohexa-1,5-dien-1-yl)cyclohexa-1,3-diene?
2-[4-(3-fluoropropyl)cyclohexyl]-5-(4-methoxycyclohexa-1,5-dien-1-yl)cyclohexa-1,3-diene has a molecular weight of 330.49 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluoropropyl)cyclohexyl]-5-(4-methoxycyclohexa-1,5-dien-1-yl)cyclohexa-1,3-diene is sourced from PubChem (CID 139457343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).