3-[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]prop-2-enoic acid

C21H28F2O3 — CID 67454974

IUPAC3-[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]prop-2-enoic acid
SMILESCCCCCC1CCC(C(F)(F)Oc2ccc(C=CC(=O)O)cc2)CC1
InChIInChI=1S/C21H28F2O3/c1-2-3-4-5-16-6-11-18(12-7-16)21(22,23)26-19-13-8-17(9-14-19)10-15-20(24)25/h8-10,13-16,18H,2-7,11-12H2,1H3,(H,24,25)
InChIKeySGAKISAHWUAFLF-UHFFFAOYSA-N
MW366.45 g/mol
LogP6.14
Rot. Bonds9

About 3-[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]prop-2-enoic acid

3-[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 67454974) has the molecular formula C21H28F2O3 and a molecular weight of 366.45 g/mol. Its IUPAC name is 3-[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]prop-2-enoic acid
PubChem CID67454974
Molecular FormulaC21H28F2O3
Molecular Weight366.45 g/mol
Exact Mass366.20
IUPAC Name3-[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]prop-2-enoic acid
SMILESCCCCCC1CCC(C(F)(F)Oc2ccc(C=CC(=O)O)cc2)CC1
InChIInChI=1S/C21H28F2O3/c1-2-3-4-5-16-6-11-18(12-7-16)21(22,23)26-19-13-8-17(9-14-19)10-15-20(24)25/h8-10,13-16,18H,2-7,11-12H2,1H3,(H,24,25)
InChIKeySGAKISAHWUAFLF-UHFFFAOYSA-N
XLogP6.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.45
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[difluoro-[4-(4,4,4-trifluorobutyl)cyclohexyl]methoxy]phenyl]prop-2-enoic acid
CID 123136504
3-[4-[difluoro-[4-(3,3,3-trifluoropropyl)cyclohexyl]methoxy]phenyl]prop-2-enoic acid
CID 123560850
(E)-3-[4-[(4-octylcyclohexyl)methoxy]phenyl]prop-2-enoic acid
CID 68610633
1-[difluoro-[4-[(E)-2-(4-pentylcyclohexyl)ethenyl]cyclohexyl]methoxy]-4-fluorobenzene
CID 122502006
(E)-3-[4-[(4-butoxyphenyl)-difluoromethoxy]phenyl]prop-2-enoic acid
CID 89401045
[difluoro-(3-pentylcyclohexyl)methoxy]benzene
CID 141309399
3-[4-(4-propylcyclohexyl)phenyl]prop-2-enoic acid
CID 4201535
(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 735857
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
1-[4-[difluoro-[4-(4-propylcyclohexyl)cyclohexyl]methoxy]phenyl]prop-2-en-1-one
CID 59695826
3-[4-(4-hex-5-enylcyclohexanecarbonyl)oxyphenyl]prop-2-enoic acid
CID 68611135
5-[4-[[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]-difluoromethoxy]phenyl]-1,2,3-trifluorobenzene
CID 89280470

Frequently Asked Questions

What is the IUPAC name of 3-[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]prop-2-enoic acid (CID 67454974) is 3-[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]prop-2-enoic acid is CCCCCC1CCC(C(F)(F)Oc2ccc(C=CC(=O)O)cc2)CC1.
What is the InChIKey of 3-[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is SGAKISAHWUAFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F2O3/c1-2-3-4-5-16-6-11-18(12-7-16)21(22,23)26-19-13-8-17(9-14-19)10-15-20(24)25/h8-10,13-16,18H,2-7,11-12H2,1H3,(H,24,25).
What are the key properties of 3-[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]prop-2-enoic acid?
3-[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 366.45 g/mol, XLogP of 6.14, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[difluoro-(4-pentylcyclohexyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 67454974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).