7-[2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid

C22H25ClO5 — CID 66887843

IUPAC7-[2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid
SMILESO=C(O)CCCC=CCC1=C(C=C[C@@H](O)COc2cccc(Cl)c2)CCC1=O
InChIInChI=1S/C22H25ClO5/c23-17-6-5-7-19(14-17)28-15-18(24)12-10-16-11-13-21(25)20(16)8-3-1-2-4-9-22(26)27/h1,3,5-7,10,12,14,18,24H,2,4,8-9,11,13,15H2,(H,26,27)/t18-/m1/s1
InChIKeyHYQMFVMIAILLDY-GOSISDBHSA-N
MW404.89 g/mol
LogP4.50
Rot. Bonds11

About 7-[2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid

7-[2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid (PubChem CID 66887843) has the molecular formula C22H25ClO5 and a molecular weight of 404.89 g/mol. Its IUPAC name is 7-[2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid
PubChem CID66887843
Molecular FormulaC22H25ClO5
Molecular Weight404.89 g/mol
Exact Mass404.14
IUPAC Name7-[2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid
SMILESO=C(O)CCCC=CCC1=C(C=C[C@@H](O)COc2cccc(Cl)c2)CCC1=O
InChIInChI=1S/C22H25ClO5/c23-17-6-5-7-19(14-17)28-15-18(24)12-10-16-11-13-21(25)20(16)8-3-1-2-4-9-22(26)27/h1,3,5-7,10,12,14,18,24H,2,4,8-9,11,13,15H2,(H,26,27)/t18-/m1/s1
InChIKeyHYQMFVMIAILLDY-GOSISDBHSA-N
XLogP4.50
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-[2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-cyclopropyl-7-[2-[(3R)-3-hydroxy-4-phenoxybut-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enamide
CID 146900868
propan-2-yl 7-[2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoate
CID 66887852
(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
(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
7-[(1R,2R,3R,5S)-2-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 68614225
(E)-7-[2-[(1E,3S,5E)-3-hydroxyocta-1,5-dienyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid
CID 124933446
1-(3-chlorophenoxy)but-3-en-2-ol;(Z)-7-(2,4-dihydroxycyclopentyl)hept-5-enoic acid
CID 177175760
7-[(1R)-2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-oxocyclopent-2-en-1-yl]-N-methylhept-5-enamide
CID 66693067
(Z)-7-[(1S,2R,3R,5S)-2-[(2S)-3-(3-chlorophenoxy)-2-hydroxypropyl]sulfanyl-3,5-dihydroxycyclopentyl]hept-5-enoic acid
CID 6438715
(Z)-7-[(1R,2S)-2-[(E,3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-oxocyclopent-3-en-1-yl]-N-methylhept-5-enamide
CID 45138300
trans-(4R,5R)-4-[4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-(7-hydroxyhept-2-enyl)cyclopentane-1,3-diol
CID 91440427
(Z)-7-[(4S,5R)-4-hydroxy-5-[(E,3R)-3-hydroxy-4-phenoxybut-1-enyl]cyclopenten-1-yl]hept-5-enoic acid
CID 10809298

Frequently Asked Questions

What is the IUPAC name of 7-[2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid?
The IUPAC name of 7-[2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid (CID 66887843) is 7-[2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid.
What is the SMILES notation for 7-[2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid?
The canonical SMILES for 7-[2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid is O=C(O)CCCC=CCC1=C(C=C[C@@H](O)COc2cccc(Cl)c2)CCC1=O.
What is the InChIKey of 7-[2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid?
The InChIKey is HYQMFVMIAILLDY-GOSISDBHSA-N. The full InChI is InChI=1S/C22H25ClO5/c23-17-6-5-7-19(14-17)28-15-18(24)12-10-16-11-13-21(25)20(16)8-3-1-2-4-9-22(26)27/h1,3,5-7,10,12,14,18,24H,2,4,8-9,11,13,15H2,(H,26,27)/t18-/m1/s1.
What are the key properties of 7-[2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid?
7-[2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid has a molecular weight of 404.89 g/mol, XLogP of 4.50, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[(3R)-4-(3-chlorophenoxy)-3-hydroxybut-1-enyl]-5-oxocyclopenten-1-yl]hept-5-enoic acid is sourced from PubChem (CID 66887843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).