1-[4-(3-methoxycyclobutyl)oxycyclohexyl]-3-(3-propan-2-yloxyprop-1-ynyl)-5-(trifluoromethyl)benzene

C24H31F3O3 — CID 134579417

IUPAC1-[4-(3-methoxycyclobutyl)oxycyclohexyl]-3-(3-propan-2-yloxyprop-1-ynyl)-5-(trifluoromethyl)benzene
SMILESCOC1CC(OC2CCC(c3cc(C#CCOC(C)C)cc(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C24H31F3O3/c1-16(2)29-10-4-5-17-11-19(13-20(12-17)24(25,26)27)18-6-8-21(9-7-18)30-23-14-22(15-23)28-3/h11-13,16,18,21-23H,6-10,14-15H2,1-3H3
InChIKeyOUKNEMJOVDSFIA-UHFFFAOYSA-N
MW424.50 g/mol
LogP5.70
Rot. Bonds6

About 1-[4-(3-methoxycyclobutyl)oxycyclohexyl]-3-(3-propan-2-yloxyprop-1-ynyl)-5-(trifluoromethyl)benzene

1-[4-(3-methoxycyclobutyl)oxycyclohexyl]-3-(3-propan-2-yloxyprop-1-ynyl)-5-(trifluoromethyl)benzene (PubChem CID 134579417) has the molecular formula C24H31F3O3 and a molecular weight of 424.50 g/mol. Its IUPAC name is 1-[4-(3-methoxycyclobutyl)oxycyclohexyl]-3-(3-propan-2-yloxyprop-1-ynyl)-5-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[4-(3-methoxycyclobutyl)oxycyclohexyl]-3-(3-propan-2-yloxyprop-1-ynyl)-5-(trifluoromethyl)benzene
PubChem CID134579417
Molecular FormulaC24H31F3O3
Molecular Weight424.50 g/mol
Exact Mass424.22
IUPAC Name1-[4-(3-methoxycyclobutyl)oxycyclohexyl]-3-(3-propan-2-yloxyprop-1-ynyl)-5-(trifluoromethyl)benzene
SMILESCOC1CC(OC2CCC(c3cc(C#CCOC(C)C)cc(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C24H31F3O3/c1-16(2)29-10-4-5-17-11-19(13-20(12-17)24(25,26)27)18-6-8-21(9-7-18)30-23-14-22(15-23)28-3/h11-13,16,18,21-23H,6-10,14-15H2,1-3H3
InChIKeyOUKNEMJOVDSFIA-UHFFFAOYSA-N
XLogP5.70
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.50
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-methoxycyclobutyl)oxycyclohexyl]-3-(3-propan-2-yloxyprop-1-ynyl)-5-(trifluoromethyl)benzene?
The IUPAC name of 1-[4-(3-methoxycyclobutyl)oxycyclohexyl]-3-(3-propan-2-yloxyprop-1-ynyl)-5-(trifluoromethyl)benzene (CID 134579417) is 1-[4-(3-methoxycyclobutyl)oxycyclohexyl]-3-(3-propan-2-yloxyprop-1-ynyl)-5-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[4-(3-methoxycyclobutyl)oxycyclohexyl]-3-(3-propan-2-yloxyprop-1-ynyl)-5-(trifluoromethyl)benzene?
The canonical SMILES for 1-[4-(3-methoxycyclobutyl)oxycyclohexyl]-3-(3-propan-2-yloxyprop-1-ynyl)-5-(trifluoromethyl)benzene is COC1CC(OC2CCC(c3cc(C#CCOC(C)C)cc(C(F)(F)F)c3)CC2)C1.
What is the InChIKey of 1-[4-(3-methoxycyclobutyl)oxycyclohexyl]-3-(3-propan-2-yloxyprop-1-ynyl)-5-(trifluoromethyl)benzene?
The InChIKey is OUKNEMJOVDSFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3O3/c1-16(2)29-10-4-5-17-11-19(13-20(12-17)24(25,26)27)18-6-8-21(9-7-18)30-23-14-22(15-23)28-3/h11-13,16,18,21-23H,6-10,14-15H2,1-3H3.
What are the key properties of 1-[4-(3-methoxycyclobutyl)oxycyclohexyl]-3-(3-propan-2-yloxyprop-1-ynyl)-5-(trifluoromethyl)benzene?
1-[4-(3-methoxycyclobutyl)oxycyclohexyl]-3-(3-propan-2-yloxyprop-1-ynyl)-5-(trifluoromethyl)benzene has a molecular weight of 424.50 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-methoxycyclobutyl)oxycyclohexyl]-3-(3-propan-2-yloxyprop-1-ynyl)-5-(trifluoromethyl)benzene is sourced from PubChem (CID 134579417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).