1-(4-butoxycyclohexyl)-4-[4-[[(3Z)-3,4-difluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]-2,3-difluorobenzene

C30H40F4O3 — CID 143908847

About 1-(4-butoxycyclohexyl)-4-[4-[[(3Z)-3,4-difluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]-2,3-difluorobenzene

1-(4-butoxycyclohexyl)-4-[4-[[(3Z)-3,4-difluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]-2,3-difluorobenzene (PubChem CID 143908847) has the molecular formula C30H40F4O3 and a molecular weight of 524.64 g/mol. Its IUPAC name is 1-(4-butoxycyclohexyl)-4-[4-[[(3Z)-3,4-difluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]-2,3-difluorobenzene.

Molecular Properties

• Compound Name: 1-(4-butoxycyclohexyl)-4-[4-[[(3Z)-3,4-difluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]-2,3-difluorobenzene
• PubChem CID: 143908847
• Molecular Formula: C30H40F4O3
• Molecular Weight: 524.64 g/mol
• Exact Mass: 524.29
• IUPAC Name: 1-(4-butoxycyclohexyl)-4-[4-[[(3Z)-3,4-difluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]-2,3-difluorobenzene
• SMILES: C=C(OC)/C(F)=C(/F)C(=C)OCC1CCC(c2ccc(C3CCC(OCCCC)CC3)c(F)c2F)CC1
• InChI: InChI=1S/C30H40F4O3/c1-5-6-17-36-24-13-11-23(12-14-24)26-16-15-25(29(33)30(26)34)22-9-7-21(8-10-22)18-37-20(3)28(32)27(31)19(2)35-4/h15-16,21-24H,2-3,5-14,17-18H2,1,4H3/b28-27-
• InChIKey: QCVGUZLLYKPRPZ-DQSJHHFOSA-N
• XLogP: 8.92
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.64
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxycyclohexyl)-4-[4-[[(3Z)-3,4-difluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]-2,3-difluorobenzene?

The IUPAC name of 1-(4-butoxycyclohexyl)-4-[4-[[(3Z)-3,4-difluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]-2,3-difluorobenzene (CID 143908847) is 1-(4-butoxycyclohexyl)-4-[4-[[(3Z)-3,4-difluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]-2,3-difluorobenzene.

What is the SMILES notation for 1-(4-butoxycyclohexyl)-4-[4-[[(3Z)-3,4-difluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]-2,3-difluorobenzene?

The canonical SMILES for 1-(4-butoxycyclohexyl)-4-[4-[[(3Z)-3,4-difluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]-2,3-difluorobenzene is C=C(OC)/C(F)=C(/F)C(=C)OCC1CCC(c2ccc(C3CCC(OCCCC)CC3)c(F)c2F)CC1.

What is the InChIKey of 1-(4-butoxycyclohexyl)-4-[4-[[(3Z)-3,4-difluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]-2,3-difluorobenzene?

The InChIKey is QCVGUZLLYKPRPZ-DQSJHHFOSA-N. The full InChI is InChI=1S/C30H40F4O3/c1-5-6-17-36-24-13-11-23(12-14-24)26-16-15-25(29(33)30(26)34)22-9-7-21(8-10-22)18-37-20(3)28(32)27(31)19(2)35-4/h15-16,21-24H,2-3,5-14,17-18H2,1,4H3/b28-27-.

What are the key properties of 1-(4-butoxycyclohexyl)-4-[4-[[(3Z)-3,4-difluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]-2,3-difluorobenzene?

1-(4-butoxycyclohexyl)-4-[4-[[(3Z)-3,4-difluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]-2,3-difluorobenzene has a molecular weight of 524.64 g/mol, XLogP of 8.92, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-butoxycyclohexyl)-4-[4-[[(3Z)-3,4-difluoro-5-methoxyhexa-1,3,5-trien-2-yl]oxymethyl]cyclohexyl]-2,3-difluorobenzene is sourced from PubChem (CID 143908847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).