(E)-7-[(2S,3S)-3-[(E,3S)-4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoic acid

C24H29FO4 — CID 57339534

IUPAC(E)-7-[(2S,3S)-3-[(E,3S)-4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C/C[C@H]1C2C=CC(C2)[C@@H]1/C=C/[C@H](O)COc1ccc(F)cc1
InChIInChI=1S/C24H29FO4/c25-19-9-12-21(13-10-19)29-16-20(26)11-14-23-18-8-7-17(15-18)22(23)5-3-1-2-4-6-24(27)28/h1,3,7-14,17-18,20,22-23,26H,2,4-6,15-16H2,(H,27,28)/b3-1+,14-11+/t17?,18?,20-,22-,23-/m0/s1
InChIKeyXBEXHWPCLKUYDD-IEEHTABBSA-N
MW400.49 g/mol
LogP4.76
Rot. Bonds11

About (E)-7-[(2S,3S)-3-[(E,3S)-4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoic acid

(E)-7-[(2S,3S)-3-[(E,3S)-4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoic acid (PubChem CID 57339534) has the molecular formula C24H29FO4 and a molecular weight of 400.49 g/mol. Its IUPAC name is (E)-7-[(2S,3S)-3-[(E,3S)-4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoic acid.

Molecular Properties

Compound Name(E)-7-[(2S,3S)-3-[(E,3S)-4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoic acid
PubChem CID57339534
Molecular FormulaC24H29FO4
Molecular Weight400.49 g/mol
Exact Mass400.20
IUPAC Name(E)-7-[(2S,3S)-3-[(E,3S)-4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoic acid
SMILESO=C(O)CCC/C=C/C[C@H]1C2C=CC(C2)[C@@H]1/C=C/[C@H](O)COc1ccc(F)cc1
InChIInChI=1S/C24H29FO4/c25-19-9-12-21(13-10-19)29-16-20(26)11-14-23-18-8-7-17(15-18)22(23)5-3-1-2-4-6-24(27)28/h1,3,7-14,17-18,20,22-23,26H,2,4-6,15-16H2,(H,27,28)/b3-1+,14-11+/t17?,18?,20-,22-,23-/m0/s1
InChIKeyXBEXHWPCLKUYDD-IEEHTABBSA-N
XLogP4.76
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-7-[(2S,3S)-3-[(E,3S)-4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoic acid with MolForge

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Related Compounds

(Z)-7-[(1S,2S,3S,5S)-2-[(E,3R)-4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid
CID 10477807
(Z)-7-[(1R,2R,3R,5S)-2-[(E,3R)-4-(4-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 10251792
(Z)-7-[(1R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-thiophen-3-yloxybut-1-enyl]cyclopentyl]hept-5-enoic acid
CID 58806886
7-[(1R,2R,3R,5S)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 68614225
(E)-7-[(1S,2R,3S,5R)-2-[(E,3S)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 124545003
(E)-7-[(1S,2S,3S,5R)-2-[(E,3S)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 102056227
(Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 6436637
7-[(2R)-3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 123504772
(E)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoic acid
CID 124780932
(Z)-7-[(1R,2R,5R)-5-hydroxy-2-[(E,3S)-3-hydroxy-4-phenoxybut-1-enyl]-3-oxocyclopentyl]hept-5-enoic acid
CID 70547495
(Z)-7-[(1R,2R,3S)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 35022040
(Z)-N-cyclopropyl-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopentyl]hept-5-enamide
CID 25242271

Frequently Asked Questions

What is the IUPAC name of (E)-7-[(2S,3S)-3-[(E,3S)-4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoic acid?
The IUPAC name of (E)-7-[(2S,3S)-3-[(E,3S)-4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoic acid (CID 57339534) is (E)-7-[(2S,3S)-3-[(E,3S)-4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoic acid.
What is the SMILES notation for (E)-7-[(2S,3S)-3-[(E,3S)-4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoic acid?
The canonical SMILES for (E)-7-[(2S,3S)-3-[(E,3S)-4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoic acid is O=C(O)CCC/C=C/C[C@H]1C2C=CC(C2)[C@@H]1/C=C/[C@H](O)COc1ccc(F)cc1.
What is the InChIKey of (E)-7-[(2S,3S)-3-[(E,3S)-4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoic acid?
The InChIKey is XBEXHWPCLKUYDD-IEEHTABBSA-N. The full InChI is InChI=1S/C24H29FO4/c25-19-9-12-21(13-10-19)29-16-20(26)11-14-23-18-8-7-17(15-18)22(23)5-3-1-2-4-6-24(27)28/h1,3,7-14,17-18,20,22-23,26H,2,4-6,15-16H2,(H,27,28)/b3-1+,14-11+/t17?,18?,20-,22-,23-/m0/s1.
What are the key properties of (E)-7-[(2S,3S)-3-[(E,3S)-4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoic acid?
(E)-7-[(2S,3S)-3-[(E,3S)-4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoic acid has a molecular weight of 400.49 g/mol, XLogP of 4.76, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-7-[(2S,3S)-3-[(E,3S)-4-(4-fluorophenoxy)-3-hydroxybut-1-enyl]-2-bicyclo[2.2.1]hept-5-enyl]hept-5-enoic acid is sourced from PubChem (CID 57339534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).