7-[2-[5-(2-chlorophenyl)-3-(hydroxymethyl)pent-4-ynyl]-3,5-dihydroxycyclopentyl]heptanoic acid

C24H33ClO5 — CID 91516853

IUPAC7-[2-[5-(2-chlorophenyl)-3-(hydroxymethyl)pent-4-ynyl]-3,5-dihydroxycyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCCC1C(O)CC(O)C1CCC(C#Cc1ccccc1Cl)CO
InChIInChI=1S/C24H33ClO5/c25-21-9-6-5-7-18(21)13-11-17(16-26)12-14-20-19(22(27)15-23(20)28)8-3-1-2-4-10-24(29)30/h5-7,9,17,19-20,22-23,26-28H,1-4,8,10,12,14-16H2,(H,29,30)
InChIKeyPSHOZMJWXYFLOS-UHFFFAOYSA-N
MW436.98 g/mol
LogP3.86
Rot. Bonds11

About 7-[2-[5-(2-chlorophenyl)-3-(hydroxymethyl)pent-4-ynyl]-3,5-dihydroxycyclopentyl]heptanoic acid

7-[2-[5-(2-chlorophenyl)-3-(hydroxymethyl)pent-4-ynyl]-3,5-dihydroxycyclopentyl]heptanoic acid (PubChem CID 91516853) has the molecular formula C24H33ClO5 and a molecular weight of 436.98 g/mol. Its IUPAC name is 7-[2-[5-(2-chlorophenyl)-3-(hydroxymethyl)pent-4-ynyl]-3,5-dihydroxycyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[2-[5-(2-chlorophenyl)-3-(hydroxymethyl)pent-4-ynyl]-3,5-dihydroxycyclopentyl]heptanoic acid
PubChem CID91516853
Molecular FormulaC24H33ClO5
Molecular Weight436.98 g/mol
Exact Mass436.20
IUPAC Name7-[2-[5-(2-chlorophenyl)-3-(hydroxymethyl)pent-4-ynyl]-3,5-dihydroxycyclopentyl]heptanoic acid
SMILESO=C(O)CCCCCCC1C(O)CC(O)C1CCC(C#Cc1ccccc1Cl)CO
InChIInChI=1S/C24H33ClO5/c25-21-9-6-5-7-18(21)13-11-17(16-26)12-14-20-19(22(27)15-23(20)28)8-3-1-2-4-10-24(29)30/h5-7,9,17,19-20,22-23,26-28H,1-4,8,10,12,14-16H2,(H,29,30)
InChIKeyPSHOZMJWXYFLOS-UHFFFAOYSA-N
XLogP3.86
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.98
LogP ≤ 53.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[(2R,3R,5S)-2-[5-(2,3-difluorophenyl)-3-hydroxypent-4-ynyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 154531014
7-[(1R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-phenylbutyl]cyclopentyl]heptanoic acid
CID 70853247
7-[(1R,2R,3R,5S)-2-[(E)-5-(4-chlorophenyl)-3-hydroxypent-4-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 59922178
7-[(1R,2R,3R,5S)-2-[(E)-5-(2-fluoro-3-formylphenyl)-3-hydroxypent-4-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 126625980
7-[(1R,3R,5S)-2-[4-(2-fluoroanilino)-3-hydroxy-4-oxobutyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 70853074
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-5-phenylpentyl]cyclopentyl]-N-(1,3-dihydroxypropan-2-yl)heptanamide
CID 59247963
7-[(1R,2R,3R,5S)-2-[(3S)-3-[(2R)-4H-1,3-benzodioxin-2-yl]-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 22811918
7-[2-[3-(5-chloro-4-fluoro-2-methylphenyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 21132776
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]heptanoic acid
CID 45381998
7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(3S)-3-hydroxy-5-phenylpent-1-enyl]cyclopentyl]heptanoic acid
CID 67356623
propan-2-yl 7-[(2R,3R,5S)-3,5-dihydroxy-2-(3-hydroxy-5-phenylpent-4-ynyl)cyclopentyl]heptanoate
CID 121289653
7-[2-[4-(3-chloro-5-methylphenyl)-3-hydroxy-4-oxobutyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 23381872

Frequently Asked Questions

What is the IUPAC name of 7-[2-[5-(2-chlorophenyl)-3-(hydroxymethyl)pent-4-ynyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
The IUPAC name of 7-[2-[5-(2-chlorophenyl)-3-(hydroxymethyl)pent-4-ynyl]-3,5-dihydroxycyclopentyl]heptanoic acid (CID 91516853) is 7-[2-[5-(2-chlorophenyl)-3-(hydroxymethyl)pent-4-ynyl]-3,5-dihydroxycyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[2-[5-(2-chlorophenyl)-3-(hydroxymethyl)pent-4-ynyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
The canonical SMILES for 7-[2-[5-(2-chlorophenyl)-3-(hydroxymethyl)pent-4-ynyl]-3,5-dihydroxycyclopentyl]heptanoic acid is O=C(O)CCCCCCC1C(O)CC(O)C1CCC(C#Cc1ccccc1Cl)CO.
What is the InChIKey of 7-[2-[5-(2-chlorophenyl)-3-(hydroxymethyl)pent-4-ynyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
The InChIKey is PSHOZMJWXYFLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClO5/c25-21-9-6-5-7-18(21)13-11-17(16-26)12-14-20-19(22(27)15-23(20)28)8-3-1-2-4-10-24(29)30/h5-7,9,17,19-20,22-23,26-28H,1-4,8,10,12,14-16H2,(H,29,30).
What are the key properties of 7-[2-[5-(2-chlorophenyl)-3-(hydroxymethyl)pent-4-ynyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
7-[2-[5-(2-chlorophenyl)-3-(hydroxymethyl)pent-4-ynyl]-3,5-dihydroxycyclopentyl]heptanoic acid has a molecular weight of 436.98 g/mol, XLogP of 3.86, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[5-(2-chlorophenyl)-3-(hydroxymethyl)pent-4-ynyl]-3,5-dihydroxycyclopentyl]heptanoic acid is sourced from PubChem (CID 91516853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).