(E)-5-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]pent-2-enoic acid

C23H30F2O2 — CID 67643873

IUPAC(E)-5-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]pent-2-enoic acid
SMILESO=C(O)/C=C/CCC1CCC(C2CCC(c3ccc(F)c(F)c3)CC2)CC1
InChIInChI=1S/C23H30F2O2/c24-21-14-13-20(15-22(21)25)19-11-9-18(10-12-19)17-7-5-16(6-8-17)3-1-2-4-23(26)27/h2,4,13-19H,1,3,5-12H2,(H,26,27)/b4-2+
InChIKeyOWKHSMHRPIIXKN-DUXPYHPUSA-N
MW376.49 g/mol
LogP6.47
Rot. Bonds6

About (E)-5-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]pent-2-enoic acid

(E)-5-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]pent-2-enoic acid (PubChem CID 67643873) has the molecular formula C23H30F2O2 and a molecular weight of 376.49 g/mol. Its IUPAC name is (E)-5-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]pent-2-enoic acid.

Molecular Properties

Compound Name(E)-5-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]pent-2-enoic acid
PubChem CID67643873
Molecular FormulaC23H30F2O2
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name(E)-5-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]pent-2-enoic acid
SMILESO=C(O)/C=C/CCC1CCC(C2CCC(c3ccc(F)c(F)c3)CC2)CC1
InChIInChI=1S/C23H30F2O2/c24-21-14-13-20(15-22(21)25)19-11-9-18(10-12-19)17-7-5-16(6-8-17)3-1-2-4-23(26)27/h2,4,13-19H,1,3,5-12H2,(H,26,27)/b4-2+
InChIKeyOWKHSMHRPIIXKN-DUXPYHPUSA-N
XLogP6.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.49
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1,2-difluoro-4-[4-[4-(2-fluoroethyl)cyclohexyl]cyclohexyl]benzene
CID 67843257
1,2-difluoro-4-[4-(4-pent-4-enylcyclohexyl)cyclohexyl]benzene
CID 139724806
3-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]propyl prop-2-enoate
CID 59360278
4-[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl]-1,2-difluorobenzene
CID 70499563
5-cyclopropylpent-2-enoic acid
CID 150153050
2-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]ethyl-trimethylsilane
CID 20683498
1,2-difluoro-4-[4-[2-[4-(4-prop-1-enylcyclohexyl)cyclohexyl]ethyl]cyclohexyl]benzene
CID 54158717
[4-(3,4-difluorophenyl)cyclohexyl] 4-[(E)-4-cyanobut-3-enyl]cyclohexane-1-carboxylate
CID 18394018
1,2-difluoro-4-[4-(6-fluorohex-5-enyl)cyclohexyl]benzene
CID 54333398
2-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]ethyl-ethylsilane
CID 137327778
1,2-difluoro-4-[4-[2-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]ethyl]cyclohexyl]benzene
CID 19695333
4-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]butyl dihydrogen phosphate
CID 101384531

Frequently Asked Questions

What is the IUPAC name of (E)-5-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]pent-2-enoic acid?
The IUPAC name of (E)-5-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]pent-2-enoic acid (CID 67643873) is (E)-5-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]pent-2-enoic acid.
What is the SMILES notation for (E)-5-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]pent-2-enoic acid?
The canonical SMILES for (E)-5-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]pent-2-enoic acid is O=C(O)/C=C/CCC1CCC(C2CCC(c3ccc(F)c(F)c3)CC2)CC1.
What is the InChIKey of (E)-5-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]pent-2-enoic acid?
The InChIKey is OWKHSMHRPIIXKN-DUXPYHPUSA-N. The full InChI is InChI=1S/C23H30F2O2/c24-21-14-13-20(15-22(21)25)19-11-9-18(10-12-19)17-7-5-16(6-8-17)3-1-2-4-23(26)27/h2,4,13-19H,1,3,5-12H2,(H,26,27)/b4-2+.
What are the key properties of (E)-5-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]pent-2-enoic acid?
(E)-5-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]pent-2-enoic acid has a molecular weight of 376.49 g/mol, XLogP of 6.47, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[4-[4-(3,4-difluorophenyl)cyclohexyl]cyclohexyl]pent-2-enoic acid is sourced from PubChem (CID 67643873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).