7-[(1R,2R,3R)-2-[(3S)-4-[3-(2-fluoroethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid

C24H31FO5 — CID 90734047

IUPAC7-[(1R,2R,3R)-2-[(3S)-4-[3-(2-fluoroethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@H]1C(=O)C[C@@H](O)[C@@H]1C=C[C@@H](O)Cc1cccc(CCF)c1
InChIInChI=1S/C24H31FO5/c25-13-12-17-6-5-7-18(14-17)15-19(26)10-11-21-20(22(27)16-23(21)28)8-3-1-2-4-9-24(29)30/h1,3,5-7,10-11,14,19-21,23,26,28H,2,4,8-9,12-13,15-16H2,(H,29,30)/t19-,20-,21-,23-/m1/s1
InChIKeyNIPBNSXYWBMEOV-YYTDSSBASA-N
MW418.51 g/mol
LogP3.43
Rot. Bonds12

About 7-[(1R,2R,3R)-2-[(3S)-4-[3-(2-fluoroethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid

7-[(1R,2R,3R)-2-[(3S)-4-[3-(2-fluoroethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 90734047) has the molecular formula C24H31FO5 and a molecular weight of 418.51 g/mol. Its IUPAC name is 7-[(1R,2R,3R)-2-[(3S)-4-[3-(2-fluoroethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1R,2R,3R)-2-[(3S)-4-[3-(2-fluoroethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID90734047
Molecular FormulaC24H31FO5
Molecular Weight418.51 g/mol
Exact Mass418.22
IUPAC Name7-[(1R,2R,3R)-2-[(3S)-4-[3-(2-fluoroethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid
SMILESO=C(O)CCCC=CC[C@H]1C(=O)C[C@@H](O)[C@@H]1C=C[C@@H](O)Cc1cccc(CCF)c1
InChIInChI=1S/C24H31FO5/c25-13-12-17-6-5-7-18(14-17)15-19(26)10-11-21-20(22(27)16-23(21)28)8-3-1-2-4-9-24(29)30/h1,3,5-7,10-11,14,19-21,23,26,28H,2,4,8-9,12-13,15-16H2,(H,29,30)/t19-,20-,21-,23-/m1/s1
InChIKeyNIPBNSXYWBMEOV-YYTDSSBASA-N
XLogP3.43
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.51
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

17-Phenyl-omega-trinor-PGE2
CID 5283068
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-[3-(trifluoromethyl)phenyl]pent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 9825293
AH 13205
CID 5310998
7-[(1R,2S)-2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]heptanoic acid
CID 132836
(Z)-7-[(1R,2S)-2-[4-(1-hydroxyhexyl)phenyl]-5-oxocyclopentyl]hept-5-enoic acid
CID 59465571
16-phenyl tetranor Prostaglandin E2
CID 5283067
17-Phenyl-18,19,20-trinor-pgd2
CID 6435438
(E)-7-{(1R,2R,3R,5R)-5-Fluoro-3-hydroxy-2-[(E)-(S)-3-hydroxy-4-(3-methoxymethyl-phenyl)-but-1-enyl]-cyclopentyl}-hept-5-enoic acid
CID 44304403
(R-isomer)7-[3,5-Dihydroxy-2-(3-hydroxy-7-phenyl-hept-1-enyl)-cyclopentyl]-hept-5-enoic acid
CID 44322613
(Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-hydroxy-5-(3-methylphenyl)pent-1-enyl]cyclopentyl]hept-5-enoic acid
CID 44333877
(Z)-7-[(1R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-7-phenylhept-1-enyl]cyclopentyl]hept-5-enoic acid
CID 71450954
16-Phenyl tetranor prostaglandin F2alpha
CID 12041592

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R)-2-[(3S)-4-[3-(2-fluoroethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1R,2R,3R)-2-[(3S)-4-[3-(2-fluoroethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid (CID 90734047) is 7-[(1R,2R,3R)-2-[(3S)-4-[3-(2-fluoroethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1R,2R,3R)-2-[(3S)-4-[3-(2-fluoroethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1R,2R,3R)-2-[(3S)-4-[3-(2-fluoroethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid is O=C(O)CCCC=CC[C@H]1C(=O)C[C@@H](O)[C@@H]1C=C[C@@H](O)Cc1cccc(CCF)c1.
What is the InChIKey of 7-[(1R,2R,3R)-2-[(3S)-4-[3-(2-fluoroethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is NIPBNSXYWBMEOV-YYTDSSBASA-N. The full InChI is InChI=1S/C24H31FO5/c25-13-12-17-6-5-7-18(14-17)15-19(26)10-11-21-20(22(27)16-23(21)28)8-3-1-2-4-9-24(29)30/h1,3,5-7,10-11,14,19-21,23,26,28H,2,4,8-9,12-13,15-16H2,(H,29,30)/t19-,20-,21-,23-/m1/s1.
What are the key properties of 7-[(1R,2R,3R)-2-[(3S)-4-[3-(2-fluoroethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid?
7-[(1R,2R,3R)-2-[(3S)-4-[3-(2-fluoroethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 418.51 g/mol, XLogP of 3.43, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2R,3R)-2-[(3S)-4-[3-(2-fluoroethyl)phenyl]-3-hydroxybut-1-enyl]-3-hydroxy-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 90734047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).