(E)-3-[4-[4-hydroxy-3-[(3R)-3-pentyl-1-bicyclo[2.2.2]octanyl]phenyl]phenyl]prop-2-enoic acid

C28H34O3 — CID 44569053

IUPAC(E)-3-[4-[4-hydroxy-3-[(3R)-3-pentyl-1-bicyclo[2.2.2]octanyl]phenyl]phenyl]prop-2-enoic acid
SMILESCCCCC[C@@H]1CC2(c3cc(-c4ccc(/C=C/C(=O)O)cc4)ccc3O)CCC1CC2
InChIInChI=1S/C28H34O3/c1-2-3-4-5-24-19-28(16-14-22(24)15-17-28)25-18-23(11-12-26(25)29)21-9-6-20(7-10-21)8-13-27(30)31/h6-13,18,22,24,29H,2-5,14-17,19H2,1H3,(H,30,31)/b13-8+/t22?,24-,28?/m1/s1
InChIKeySKYFOVJTZRLXIF-CIRPWULNSA-N
MW418.58 g/mol
LogP7.19
Rot. Bonds8

About (E)-3-[4-[4-hydroxy-3-[(3R)-3-pentyl-1-bicyclo[2.2.2]octanyl]phenyl]phenyl]prop-2-enoic acid

(E)-3-[4-[4-hydroxy-3-[(3R)-3-pentyl-1-bicyclo[2.2.2]octanyl]phenyl]phenyl]prop-2-enoic acid (PubChem CID 44569053) has the molecular formula C28H34O3 and a molecular weight of 418.58 g/mol. Its IUPAC name is (E)-3-[4-[4-hydroxy-3-[(3R)-3-pentyl-1-bicyclo[2.2.2]octanyl]phenyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[4-hydroxy-3-[(3R)-3-pentyl-1-bicyclo[2.2.2]octanyl]phenyl]phenyl]prop-2-enoic acid
PubChem CID44569053
Molecular FormulaC28H34O3
Molecular Weight418.58 g/mol
Exact Mass418.25
IUPAC Name(E)-3-[4-[4-hydroxy-3-[(3R)-3-pentyl-1-bicyclo[2.2.2]octanyl]phenyl]phenyl]prop-2-enoic acid
SMILESCCCCC[C@@H]1CC2(c3cc(-c4ccc(/C=C/C(=O)O)cc4)ccc3O)CCC1CC2
InChIInChI=1S/C28H34O3/c1-2-3-4-5-24-19-28(16-14-22(24)15-17-28)25-18-23(11-12-26(25)29)21-9-6-20(7-10-21)8-13-27(30)31/h6-13,18,22,24,29H,2-5,14-17,19H2,1H3,(H,30,31)/b13-8+/t22?,24-,28?/m1/s1
InChIKeySKYFOVJTZRLXIF-CIRPWULNSA-N
XLogP7.19
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.58
LogP ≤ 57.19
H-Bond Donors ≤ 52
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'}

Analyze (E)-3-[4-[4-hydroxy-3-[(3R)-3-pentyl-1-bicyclo[2.2.2]octanyl]phenyl]phenyl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-3-[4-[3-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)-4-hydroxyphenyl]phenyl]prop-2-enoic acid
CID 134482664
(E)-3-[4-[3-(1-adamantyl)-4-(2-oxopropoxy)phenyl]phenyl]prop-2-enoic acid
CID 157237556
5-[4-[4-[(E)-2-carboxyethenyl]phenyl]-2-(3-tricyclo[4.3.1.13,8]undecanyl)phenoxy]pentanoic acid
CID 134394757
(E)-3-[4-[(4-octylcyclohexyl)methoxy]phenyl]prop-2-enoic acid
CID 68610633
3-[4-[3-(1-adamantyl)-4-(4-hydroxybutoxy)phenyl]phenyl]prop-2-enoic acid
CID 155758933
3-[4-[5-(1-adamantyl)-2-chloro-4-hydroxyphenyl]phenyl]prop-2-enoic acid
CID 74064216
(Z)-3-[4-hydroxy-3-(5,5,8,8-tetramethyl-3-pentoxy-6,7-dihydronaphthalen-2-yl)phenyl]prop-2-enoic acid
CID 97103339
3-[4-(decanoylamino)phenyl]prop-2-enoic acid
CID 70242495
3-[4-(4-propylcyclohexyl)phenyl]prop-2-enoic acid
CID 4201535
3-[4-[5-(1-adamantyl)-4-hydroxy-2-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid
CID 74064217
(E)-3-[4-[3-(1-adamantyl)-4-hydroxyphenyl]-3-[(E)-(2-methylpropan-2-yl)oxyiminomethyl]phenyl]prop-2-enoic acid
CID 164941172
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[4-hydroxy-3-[(3R)-3-pentyl-1-bicyclo[2.2.2]octanyl]phenyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[4-hydroxy-3-[(3R)-3-pentyl-1-bicyclo[2.2.2]octanyl]phenyl]phenyl]prop-2-enoic acid (CID 44569053) is (E)-3-[4-[4-hydroxy-3-[(3R)-3-pentyl-1-bicyclo[2.2.2]octanyl]phenyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[4-hydroxy-3-[(3R)-3-pentyl-1-bicyclo[2.2.2]octanyl]phenyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[4-hydroxy-3-[(3R)-3-pentyl-1-bicyclo[2.2.2]octanyl]phenyl]phenyl]prop-2-enoic acid is CCCCC[C@@H]1CC2(c3cc(-c4ccc(/C=C/C(=O)O)cc4)ccc3O)CCC1CC2.
What is the InChIKey of (E)-3-[4-[4-hydroxy-3-[(3R)-3-pentyl-1-bicyclo[2.2.2]octanyl]phenyl]phenyl]prop-2-enoic acid?
The InChIKey is SKYFOVJTZRLXIF-CIRPWULNSA-N. The full InChI is InChI=1S/C28H34O3/c1-2-3-4-5-24-19-28(16-14-22(24)15-17-28)25-18-23(11-12-26(25)29)21-9-6-20(7-10-21)8-13-27(30)31/h6-13,18,22,24,29H,2-5,14-17,19H2,1H3,(H,30,31)/b13-8+/t22?,24-,28?/m1/s1.
What are the key properties of (E)-3-[4-[4-hydroxy-3-[(3R)-3-pentyl-1-bicyclo[2.2.2]octanyl]phenyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[4-hydroxy-3-[(3R)-3-pentyl-1-bicyclo[2.2.2]octanyl]phenyl]phenyl]prop-2-enoic acid has a molecular weight of 418.58 g/mol, XLogP of 7.19, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[4-hydroxy-3-[(3R)-3-pentyl-1-bicyclo[2.2.2]octanyl]phenyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 44569053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).