2-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]acetic acid

C22H30F2O3 — CID 130281438

IUPAC2-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]acetic acid
SMILESCCOc1ccc(C2CCC(C3CCC(CC(=O)O)CC3)CC2)c(F)c1F
InChIInChI=1S/C22H30F2O3/c1-2-27-19-12-11-18(21(23)22(19)24)17-9-7-16(8-10-17)15-5-3-14(4-6-15)13-20(25)26/h11-12,14-17H,2-10,13H2,1H3,(H,25,26)
InChIKeyCITVWNGCMJLHNN-UHFFFAOYSA-N
MW380.48 g/mol
LogP5.92
Rot. Bonds6

About 2-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]acetic acid

2-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]acetic acid (PubChem CID 130281438) has the molecular formula C22H30F2O3 and a molecular weight of 380.48 g/mol. Its IUPAC name is 2-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]acetic acid
PubChem CID130281438
Molecular FormulaC22H30F2O3
Molecular Weight380.48 g/mol
Exact Mass380.22
IUPAC Name2-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]acetic acid
SMILESCCOc1ccc(C2CCC(C3CCC(CC(=O)O)CC3)CC2)c(F)c1F
InChIInChI=1S/C22H30F2O3/c1-2-27-19-12-11-18(21(23)22(19)24)17-9-7-16(8-10-17)15-5-3-14(4-6-15)13-20(25)26/h11-12,14-17H,2-10,13H2,1H3,(H,25,26)
InChIKeyCITVWNGCMJLHNN-UHFFFAOYSA-N
XLogP5.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.48
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-ethoxy-2,3-difluoro-4-[4-(3-methylidenecyclobutyl)cyclohexyl]benzene
CID 59346093
1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]benzene
CID 154607351
1-ethoxy-4-[4-(4-ethyl-2,3-difluorophenyl)cyclohexyl]-2,3-difluorobenzene
CID 58140713
2-[4-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluorophenoxy]ethane-1,1-diol
CID 178066806
1-(4-butylcyclohexyl)-4-ethoxy-2,3-difluorobenzene
CID 53418384
1-ethoxy-4-[4-(4-ethylcyclohexyl)-2,3-difluorophenyl]-2,3-difluorobenzene
CID 134358646
1-ethoxy-2,3-difluoro-4-[4-[(E)-4-[4-(4-propylcyclohexyl)cyclohexyl]but-3-enyl]cyclohexyl]benzene
CID 118886124
1-butoxy-4-[4-[4-(chloromethyl)cyclohexyl]cyclohexyl]-2,3-difluorobenzene
CID 66682966
1-[4-(4-ethylcyclohexyl)cyclohexyl]-2,3-difluoro-4-hexoxybenzene
CID 134358390
1-ethoxy-2,3-difluoro-4-[4-[4-[(E)-pent-1-enyl]cyclohexyl]cyclohexyl]benzene
CID 20621688
1-[4-(4-butylcyclohexyl)cyclohexyl]-4-ethoxy-2,3-difluorobenzene;2,3-difluoro-1-propoxy-4-[4-(4-propylcyclohexyl)cyclohexyl]benzene;molecular hydrogen
CID 161445027
[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl] 4-ethenylcyclohexane-1-carboxylate
CID 149417043

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]acetic acid (CID 130281438) is 2-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]acetic acid is CCOc1ccc(C2CCC(C3CCC(CC(=O)O)CC3)CC2)c(F)c1F.
What is the InChIKey of 2-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]acetic acid?
The InChIKey is CITVWNGCMJLHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F2O3/c1-2-27-19-12-11-18(21(23)22(19)24)17-9-7-16(8-10-17)15-5-3-14(4-6-15)13-20(25)26/h11-12,14-17H,2-10,13H2,1H3,(H,25,26).
What are the key properties of 2-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]acetic acid?
2-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]acetic acid has a molecular weight of 380.48 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]acetic acid is sourced from PubChem (CID 130281438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).