1-[1-[1-[(4-butylcyclohexyl)methoxy]ethoxy]propan-2-yl]-2,3-difluoro-4-methoxycyclohexa-1,3-diene

C23H38F2O3 — CID 143889581

IUPAC1-[1-[1-[(4-butylcyclohexyl)methoxy]ethoxy]propan-2-yl]-2,3-difluoro-4-methoxycyclohexa-1,3-diene
SMILESCCCCC1CCC(COC(C)OCC(C)C2=C(F)C(F)=C(OC)CC2)CC1
InChIInChI=1S/C23H38F2O3/c1-5-6-7-18-8-10-19(11-9-18)15-28-17(3)27-14-16(2)20-12-13-21(26-4)23(25)22(20)24/h16-19H,5-15H2,1-4H3
InChIKeyVEMXBGOJCKXISR-UHFFFAOYSA-N
MW400.55 g/mol
LogP6.84
Rot. Bonds11

About 1-[1-[1-[(4-butylcyclohexyl)methoxy]ethoxy]propan-2-yl]-2,3-difluoro-4-methoxycyclohexa-1,3-diene

1-[1-[1-[(4-butylcyclohexyl)methoxy]ethoxy]propan-2-yl]-2,3-difluoro-4-methoxycyclohexa-1,3-diene (PubChem CID 143889581) has the molecular formula C23H38F2O3 and a molecular weight of 400.55 g/mol. Its IUPAC name is 1-[1-[1-[(4-butylcyclohexyl)methoxy]ethoxy]propan-2-yl]-2,3-difluoro-4-methoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name1-[1-[1-[(4-butylcyclohexyl)methoxy]ethoxy]propan-2-yl]-2,3-difluoro-4-methoxycyclohexa-1,3-diene
PubChem CID143889581
Molecular FormulaC23H38F2O3
Molecular Weight400.55 g/mol
Exact Mass400.28
IUPAC Name1-[1-[1-[(4-butylcyclohexyl)methoxy]ethoxy]propan-2-yl]-2,3-difluoro-4-methoxycyclohexa-1,3-diene
SMILESCCCCC1CCC(COC(C)OCC(C)C2=C(F)C(F)=C(OC)CC2)CC1
InChIInChI=1S/C23H38F2O3/c1-5-6-7-18-8-10-19(11-9-18)15-28-17(3)27-14-16(2)20-12-13-21(26-4)23(25)22(20)24/h16-19H,5-15H2,1-4H3
InChIKeyVEMXBGOJCKXISR-UHFFFAOYSA-N
XLogP6.84
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.55
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-[(4-butylcyclohexyl)methoxy]ethoxy]propan-2-yl]-2,3-difluoro-4-methoxycyclohexa-1,3-diene?
The IUPAC name of 1-[1-[1-[(4-butylcyclohexyl)methoxy]ethoxy]propan-2-yl]-2,3-difluoro-4-methoxycyclohexa-1,3-diene (CID 143889581) is 1-[1-[1-[(4-butylcyclohexyl)methoxy]ethoxy]propan-2-yl]-2,3-difluoro-4-methoxycyclohexa-1,3-diene.
What is the SMILES notation for 1-[1-[1-[(4-butylcyclohexyl)methoxy]ethoxy]propan-2-yl]-2,3-difluoro-4-methoxycyclohexa-1,3-diene?
The canonical SMILES for 1-[1-[1-[(4-butylcyclohexyl)methoxy]ethoxy]propan-2-yl]-2,3-difluoro-4-methoxycyclohexa-1,3-diene is CCCCC1CCC(COC(C)OCC(C)C2=C(F)C(F)=C(OC)CC2)CC1.
What is the InChIKey of 1-[1-[1-[(4-butylcyclohexyl)methoxy]ethoxy]propan-2-yl]-2,3-difluoro-4-methoxycyclohexa-1,3-diene?
The InChIKey is VEMXBGOJCKXISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38F2O3/c1-5-6-7-18-8-10-19(11-9-18)15-28-17(3)27-14-16(2)20-12-13-21(26-4)23(25)22(20)24/h16-19H,5-15H2,1-4H3.
What are the key properties of 1-[1-[1-[(4-butylcyclohexyl)methoxy]ethoxy]propan-2-yl]-2,3-difluoro-4-methoxycyclohexa-1,3-diene?
1-[1-[1-[(4-butylcyclohexyl)methoxy]ethoxy]propan-2-yl]-2,3-difluoro-4-methoxycyclohexa-1,3-diene has a molecular weight of 400.55 g/mol, XLogP of 6.84, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-[(4-butylcyclohexyl)methoxy]ethoxy]propan-2-yl]-2,3-difluoro-4-methoxycyclohexa-1,3-diene is sourced from PubChem (CID 143889581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).