7-(2-(4-(3-Chlorophenoxy)-3-hydroxybut-1-en-1-yl)-3,5-dihydroxycyclopentyl)hept-5-enoic acid

C22H29ClO6 — CID 2808

IUPAC7-[2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
SMILESC1C(C(C(C1O)C=CC(COC2=CC(=CC=C2)Cl)O)CC=CCCCC(=O)O)O
InChIInChI=1S/C22H29ClO6/c23-15-6-5-7-17(12-15)29-14-16(24)10-11-19-18(20(25)13-21(19)26)8-3-1-2-4-9-22(27)28/h1,3,5-7,10-12,16,18-21,24-26H,2,4,8-9,13-14H2,(H,27,28)
InChIKeyVJGGHXVGBSZVMZ-UHFFFAOYSA-N
MW424.90 g/mol
LogP2.70
Rot. Bonds11

About 7-(2-(4-(3-Chlorophenoxy)-3-hydroxybut-1-en-1-yl)-3,5-dihydroxycyclopentyl)hept-5-enoic acid

7-(2-(4-(3-Chlorophenoxy)-3-hydroxybut-1-en-1-yl)-3,5-dihydroxycyclopentyl)hept-5-enoic acid (PubChem CID 2808) has the molecular formula C22H29ClO6 and a molecular weight of 424.90 g/mol. Its IUPAC name is 7-[2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-(2-(4-(3-Chlorophenoxy)-3-hydroxybut-1-en-1-yl)-3,5-dihydroxycyclopentyl)hept-5-enoic acid
PubChem CID2808
Molecular FormulaC22H29ClO6
Molecular Weight424.90 g/mol
Exact Mass424.17
IUPAC Name7-[2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
SMILESC1C(C(C(C1O)C=CC(COC2=CC(=CC=C2)Cl)O)CC=CCCCC(=O)O)O
InChIInChI=1S/C22H29ClO6/c23-15-6-5-7-17(12-15)29-14-16(24)10-11-19-18(20(25)13-21(19)26)8-3-1-2-4-9-22(27)28/h1,3,5-7,10-12,16,18-21,24-26H,2,4,8-9,13-14H2,(H,27,28)
InChIKeyVJGGHXVGBSZVMZ-UHFFFAOYSA-N
XLogP2.70
TPSA107.00 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity551

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.90
LogP ≤ 52.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

Cloprostenol
CID 5311053
Cloprostenol Sodium
CID 17756794
Fluprostenol
CID 5311100
5-Heptenoic acid, 7-(2-((3-(3-chlorophenoxy)-2-hydroxypropyl)thio)-3,5-dihydroxycyclopentyl)-
CID 6434622
Fenprostalene
CID 72734332
Tafluprost acid
CID 9978917
Luprostiol
CID 43678
Prosolvin
CID 6438715
Reprodin
CID 6441712
(Z)-7-[2-[3-(3-chlorophenoxy)-2-hydroxypropyl]sulfanyl-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 20839605
7-[(1R,2R,3R,5S)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 5311240
Etiproston
CID 5311241

Frequently Asked Questions

What is the IUPAC name of 7-(2-(4-(3-Chlorophenoxy)-3-hydroxybut-1-en-1-yl)-3,5-dihydroxycyclopentyl)hept-5-enoic acid?
The IUPAC name of 7-(2-(4-(3-Chlorophenoxy)-3-hydroxybut-1-en-1-yl)-3,5-dihydroxycyclopentyl)hept-5-enoic acid (CID 2808) is 7-[2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-(2-(4-(3-Chlorophenoxy)-3-hydroxybut-1-en-1-yl)-3,5-dihydroxycyclopentyl)hept-5-enoic acid?
The canonical SMILES for 7-(2-(4-(3-Chlorophenoxy)-3-hydroxybut-1-en-1-yl)-3,5-dihydroxycyclopentyl)hept-5-enoic acid is C1C(C(C(C1O)C=CC(COC2=CC(=CC=C2)Cl)O)CC=CCCCC(=O)O)O.
What is the InChIKey of 7-(2-(4-(3-Chlorophenoxy)-3-hydroxybut-1-en-1-yl)-3,5-dihydroxycyclopentyl)hept-5-enoic acid?
The InChIKey is VJGGHXVGBSZVMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClO6/c23-15-6-5-7-17(12-15)29-14-16(24)10-11-19-18(20(25)13-21(19)26)8-3-1-2-4-9-22(27)28/h1,3,5-7,10-12,16,18-21,24-26H,2,4,8-9,13-14H2,(H,27,28).
What are the key properties of 7-(2-(4-(3-Chlorophenoxy)-3-hydroxybut-1-en-1-yl)-3,5-dihydroxycyclopentyl)hept-5-enoic acid?
7-(2-(4-(3-Chlorophenoxy)-3-hydroxybut-1-en-1-yl)-3,5-dihydroxycyclopentyl)hept-5-enoic acid has a molecular weight of 424.90 g/mol, XLogP of 2.70, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-(4-(3-Chlorophenoxy)-3-hydroxybut-1-en-1-yl)-3,5-dihydroxycyclopentyl)hept-5-enoic acid is sourced from PubChem (CID 2808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).