1-chloro-2-fluoro-4-[4-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]phenyl]benzene

C28H36ClFO — CID 18997831

IUPAC1-chloro-2-fluoro-4-[4-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]phenyl]benzene
SMILESCOCCCC1CCC(C2CCC(c3ccc(-c4ccc(Cl)c(F)c4)cc3)CC2)CC1
InChIInChI=1S/C28H36ClFO/c1-31-18-2-3-20-4-6-21(7-5-20)22-8-10-23(11-9-22)24-12-14-25(15-13-24)26-16-17-27(29)28(30)19-26/h12-17,19-23H,2-11,18H2,1H3
InChIKeyXPPVPOMNBIBNGD-UHFFFAOYSA-N
MW443.05 g/mol
LogP8.65
Rot. Bonds7

About 1-chloro-2-fluoro-4-[4-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]phenyl]benzene

1-chloro-2-fluoro-4-[4-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]phenyl]benzene (PubChem CID 18997831) has the molecular formula C28H36ClFO and a molecular weight of 443.05 g/mol. Its IUPAC name is 1-chloro-2-fluoro-4-[4-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]phenyl]benzene.

Molecular Properties

Compound Name1-chloro-2-fluoro-4-[4-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]phenyl]benzene
PubChem CID18997831
Molecular FormulaC28H36ClFO
Molecular Weight443.05 g/mol
Exact Mass442.24
IUPAC Name1-chloro-2-fluoro-4-[4-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]phenyl]benzene
SMILESCOCCCC1CCC(C2CCC(c3ccc(-c4ccc(Cl)c(F)c4)cc3)CC2)CC1
InChIInChI=1S/C28H36ClFO/c1-31-18-2-3-20-4-6-21(7-5-20)22-8-10-23(11-9-22)24-12-14-25(15-13-24)26-16-17-27(29)28(30)19-26/h12-17,19-23H,2-11,18H2,1H3
InChIKeyXPPVPOMNBIBNGD-UHFFFAOYSA-N
XLogP8.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.05
LogP ≤ 58.65
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 1-chloro-2-fluoro-4-[4-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]phenyl]benzene?
The IUPAC name of 1-chloro-2-fluoro-4-[4-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]phenyl]benzene (CID 18997831) is 1-chloro-2-fluoro-4-[4-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]phenyl]benzene.
What is the SMILES notation for 1-chloro-2-fluoro-4-[4-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]phenyl]benzene?
The canonical SMILES for 1-chloro-2-fluoro-4-[4-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]phenyl]benzene is COCCCC1CCC(C2CCC(c3ccc(-c4ccc(Cl)c(F)c4)cc3)CC2)CC1.
What is the InChIKey of 1-chloro-2-fluoro-4-[4-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]phenyl]benzene?
The InChIKey is XPPVPOMNBIBNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClFO/c1-31-18-2-3-20-4-6-21(7-5-20)22-8-10-23(11-9-22)24-12-14-25(15-13-24)26-16-17-27(29)28(30)19-26/h12-17,19-23H,2-11,18H2,1H3.
What are the key properties of 1-chloro-2-fluoro-4-[4-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]phenyl]benzene?
1-chloro-2-fluoro-4-[4-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]phenyl]benzene has a molecular weight of 443.05 g/mol, XLogP of 8.65, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-fluoro-4-[4-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]phenyl]benzene is sourced from PubChem (CID 18997831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).