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

C30H40ClFO — CID 18997837

IUPAC1-chloro-2-fluoro-4-[4-[2-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]ethyl]phenyl]benzene
SMILESCOCCCC1CCC(C2CCC(CCc3ccc(-c4ccc(Cl)c(F)c4)cc3)CC2)CC1
InChIInChI=1S/C30H40ClFO/c1-33-20-2-3-22-6-12-25(13-7-22)26-14-8-23(9-15-26)4-5-24-10-16-27(17-11-24)28-18-19-29(31)30(32)21-28/h10-11,16-19,21-23,25-26H,2-9,12-15,20H2,1H3
InChIKeyWCXHVYULICUWEU-UHFFFAOYSA-N
MW471.10 g/mol
LogP9.12
Rot. Bonds9

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

1-chloro-2-fluoro-4-[4-[2-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]ethyl]phenyl]benzene (PubChem CID 18997837) has the molecular formula C30H40ClFO and a molecular weight of 471.10 g/mol. Its IUPAC name is 1-chloro-2-fluoro-4-[4-[2-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]ethyl]phenyl]benzene.

Molecular Properties

Compound Name1-chloro-2-fluoro-4-[4-[2-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]ethyl]phenyl]benzene
PubChem CID18997837
Molecular FormulaC30H40ClFO
Molecular Weight471.10 g/mol
Exact Mass470.28
IUPAC Name1-chloro-2-fluoro-4-[4-[2-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]ethyl]phenyl]benzene
SMILESCOCCCC1CCC(C2CCC(CCc3ccc(-c4ccc(Cl)c(F)c4)cc3)CC2)CC1
InChIInChI=1S/C30H40ClFO/c1-33-20-2-3-22-6-12-25(13-7-22)26-14-8-23(9-15-26)4-5-24-10-16-27(17-11-24)28-18-19-29(31)30(32)21-28/h10-11,16-19,21-23,25-26H,2-9,12-15,20H2,1H3
InChIKeyWCXHVYULICUWEU-UHFFFAOYSA-N
XLogP9.12
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.10
LogP ≤ 59.12
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-[2-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]ethyl]phenyl]benzene?
The IUPAC name of 1-chloro-2-fluoro-4-[4-[2-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]ethyl]phenyl]benzene (CID 18997837) is 1-chloro-2-fluoro-4-[4-[2-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]ethyl]phenyl]benzene.
What is the SMILES notation for 1-chloro-2-fluoro-4-[4-[2-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]ethyl]phenyl]benzene?
The canonical SMILES for 1-chloro-2-fluoro-4-[4-[2-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]ethyl]phenyl]benzene is COCCCC1CCC(C2CCC(CCc3ccc(-c4ccc(Cl)c(F)c4)cc3)CC2)CC1.
What is the InChIKey of 1-chloro-2-fluoro-4-[4-[2-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]ethyl]phenyl]benzene?
The InChIKey is WCXHVYULICUWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40ClFO/c1-33-20-2-3-22-6-12-25(13-7-22)26-14-8-23(9-15-26)4-5-24-10-16-27(17-11-24)28-18-19-29(31)30(32)21-28/h10-11,16-19,21-23,25-26H,2-9,12-15,20H2,1H3.
What are the key properties of 1-chloro-2-fluoro-4-[4-[2-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]ethyl]phenyl]benzene?
1-chloro-2-fluoro-4-[4-[2-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]ethyl]phenyl]benzene has a molecular weight of 471.10 g/mol, XLogP of 9.12, 9 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-[2-[4-[4-(3-methoxypropyl)cyclohexyl]cyclohexyl]ethyl]phenyl]benzene is sourced from PubChem (CID 18997837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).