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

C24H28ClFO2 — CID 89046701

IUPAC2-[2-chloro-3-fluoro-4-[4-[4-(3-methoxypropyl)cyclohexyl]phenyl]phenyl]oxirane
SMILESCOCCCC1CCC(c2ccc(-c3ccc(C4CO4)c(Cl)c3F)cc2)CC1
InChIInChI=1S/C24H28ClFO2/c1-27-14-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-13-21(22-15-28-22)23(25)24(20)26/h8-13,16-17,22H,2-7,14-15H2,1H3
InChIKeyKTRZDWNLENEWKJ-UHFFFAOYSA-N
MW402.94 g/mol
LogP6.92
Rot. Bonds7

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

2-[2-chloro-3-fluoro-4-[4-[4-(3-methoxypropyl)cyclohexyl]phenyl]phenyl]oxirane (PubChem CID 89046701) has the molecular formula C24H28ClFO2 and a molecular weight of 402.94 g/mol. Its IUPAC name is 2-[2-chloro-3-fluoro-4-[4-[4-(3-methoxypropyl)cyclohexyl]phenyl]phenyl]oxirane.

Molecular Properties

Compound Name2-[2-chloro-3-fluoro-4-[4-[4-(3-methoxypropyl)cyclohexyl]phenyl]phenyl]oxirane
PubChem CID89046701
Molecular FormulaC24H28ClFO2
Molecular Weight402.94 g/mol
Exact Mass402.18
IUPAC Name2-[2-chloro-3-fluoro-4-[4-[4-(3-methoxypropyl)cyclohexyl]phenyl]phenyl]oxirane
SMILESCOCCCC1CCC(c2ccc(-c3ccc(C4CO4)c(Cl)c3F)cc2)CC1
InChIInChI=1S/C24H28ClFO2/c1-27-14-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-13-21(22-15-28-22)23(25)24(20)26/h8-13,16-17,22H,2-7,14-15H2,1H3
InChIKeyKTRZDWNLENEWKJ-UHFFFAOYSA-N
XLogP6.92
TPSA21.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.94
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[2-chloro-3-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]phenyl]oxirane
CID 89046706
2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]-1-[4-(4-propylcyclohexyl)phenyl]benzene
CID 23297299
2,3-difluoro-1-(6-methoxyhexoxy)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 90049295
2-[3-chloro-2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]oxirane
CID 89145667
2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-octoxybenzene
CID 134358528
2,3-difluoro-1-octoxy-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 14495692
1-[4-(4-butylcyclohexyl)phenyl]-2,3-difluoro-4-(3,4,5-trifluorophenyl)benzene
CID 118912527
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-[2-fluoro-4-[4-(3-methoxypropyl)cyclohexyl]phenyl]phenyl]benzene
CID 59329824
2,3-difluoro-1-[4-(4-hexylcyclohexyl)phenyl]-4-propoxybenzene
CID 134358520
1-ethynyl-4-[4-(3-methoxypropyl)cyclohexyl]benzene
CID 139985225
2,3-difluoro-1-pentoxy-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 134358507
2-[3-chloro-2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]oxirane
CID 89021617

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-3-fluoro-4-[4-[4-(3-methoxypropyl)cyclohexyl]phenyl]phenyl]oxirane?
The IUPAC name of 2-[2-chloro-3-fluoro-4-[4-[4-(3-methoxypropyl)cyclohexyl]phenyl]phenyl]oxirane (CID 89046701) is 2-[2-chloro-3-fluoro-4-[4-[4-(3-methoxypropyl)cyclohexyl]phenyl]phenyl]oxirane.
What is the SMILES notation for 2-[2-chloro-3-fluoro-4-[4-[4-(3-methoxypropyl)cyclohexyl]phenyl]phenyl]oxirane?
The canonical SMILES for 2-[2-chloro-3-fluoro-4-[4-[4-(3-methoxypropyl)cyclohexyl]phenyl]phenyl]oxirane is COCCCC1CCC(c2ccc(-c3ccc(C4CO4)c(Cl)c3F)cc2)CC1.
What is the InChIKey of 2-[2-chloro-3-fluoro-4-[4-[4-(3-methoxypropyl)cyclohexyl]phenyl]phenyl]oxirane?
The InChIKey is KTRZDWNLENEWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFO2/c1-27-14-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-13-21(22-15-28-22)23(25)24(20)26/h8-13,16-17,22H,2-7,14-15H2,1H3.
What are the key properties of 2-[2-chloro-3-fluoro-4-[4-[4-(3-methoxypropyl)cyclohexyl]phenyl]phenyl]oxirane?
2-[2-chloro-3-fluoro-4-[4-[4-(3-methoxypropyl)cyclohexyl]phenyl]phenyl]oxirane has a molecular weight of 402.94 g/mol, XLogP of 6.92, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-3-fluoro-4-[4-[4-(3-methoxypropyl)cyclohexyl]phenyl]phenyl]oxirane is sourced from PubChem (CID 89046701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).