7-[2-[4-(3-chloro-5-methylphenyl)-3-hydroxy-4-oxobutyl]-3,5-dihydroxycyclopentyl]heptanoic acid

C23H33ClO6 — CID 23381872

IUPAC7-[2-[4-(3-chloro-5-methylphenyl)-3-hydroxy-4-oxobutyl]-3,5-dihydroxycyclopentyl]heptanoic acid
SMILESCc1cc(Cl)cc(C(=O)C(O)CCC2C(O)CC(O)C2CCCCCCC(=O)O)c1
InChIInChI=1S/C23H33ClO6/c1-14-10-15(12-16(24)11-14)23(30)19(25)9-8-18-17(20(26)13-21(18)27)6-4-2-3-5-7-22(28)29/h10-12,17-21,25-27H,2-9,13H2,1H3,(H,28,29)
InChIKeyOFKKYXCIPGTEPM-UHFFFAOYSA-N
MW440.96 g/mol
LogP3.76
Rot. Bonds12

About 7-[2-[4-(3-chloro-5-methylphenyl)-3-hydroxy-4-oxobutyl]-3,5-dihydroxycyclopentyl]heptanoic acid

7-[2-[4-(3-chloro-5-methylphenyl)-3-hydroxy-4-oxobutyl]-3,5-dihydroxycyclopentyl]heptanoic acid (PubChem CID 23381872) has the molecular formula C23H33ClO6 and a molecular weight of 440.96 g/mol. Its IUPAC name is 7-[2-[4-(3-chloro-5-methylphenyl)-3-hydroxy-4-oxobutyl]-3,5-dihydroxycyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[2-[4-(3-chloro-5-methylphenyl)-3-hydroxy-4-oxobutyl]-3,5-dihydroxycyclopentyl]heptanoic acid
PubChem CID23381872
Molecular FormulaC23H33ClO6
Molecular Weight440.96 g/mol
Exact Mass440.20
IUPAC Name7-[2-[4-(3-chloro-5-methylphenyl)-3-hydroxy-4-oxobutyl]-3,5-dihydroxycyclopentyl]heptanoic acid
SMILESCc1cc(Cl)cc(C(=O)C(O)CCC2C(O)CC(O)C2CCCCCCC(=O)O)c1
InChIInChI=1S/C23H33ClO6/c1-14-10-15(12-16(24)11-14)23(30)19(25)9-8-18-17(20(26)13-21(18)27)6-4-2-3-5-7-22(28)29/h10-12,17-21,25-27H,2-9,13H2,1H3,(H,28,29)
InChIKeyOFKKYXCIPGTEPM-UHFFFAOYSA-N
XLogP3.76
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.96
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-(3-chloro-5-methylphenyl)-3-hydroxy-4-oxobutyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
The IUPAC name of 7-[2-[4-(3-chloro-5-methylphenyl)-3-hydroxy-4-oxobutyl]-3,5-dihydroxycyclopentyl]heptanoic acid (CID 23381872) is 7-[2-[4-(3-chloro-5-methylphenyl)-3-hydroxy-4-oxobutyl]-3,5-dihydroxycyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[2-[4-(3-chloro-5-methylphenyl)-3-hydroxy-4-oxobutyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
The canonical SMILES for 7-[2-[4-(3-chloro-5-methylphenyl)-3-hydroxy-4-oxobutyl]-3,5-dihydroxycyclopentyl]heptanoic acid is Cc1cc(Cl)cc(C(=O)C(O)CCC2C(O)CC(O)C2CCCCCCC(=O)O)c1.
What is the InChIKey of 7-[2-[4-(3-chloro-5-methylphenyl)-3-hydroxy-4-oxobutyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
The InChIKey is OFKKYXCIPGTEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClO6/c1-14-10-15(12-16(24)11-14)23(30)19(25)9-8-18-17(20(26)13-21(18)27)6-4-2-3-5-7-22(28)29/h10-12,17-21,25-27H,2-9,13H2,1H3,(H,28,29).
What are the key properties of 7-[2-[4-(3-chloro-5-methylphenyl)-3-hydroxy-4-oxobutyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
7-[2-[4-(3-chloro-5-methylphenyl)-3-hydroxy-4-oxobutyl]-3,5-dihydroxycyclopentyl]heptanoic acid has a molecular weight of 440.96 g/mol, XLogP of 3.76, 12 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-(3-chloro-5-methylphenyl)-3-hydroxy-4-oxobutyl]-3,5-dihydroxycyclopentyl]heptanoic acid is sourced from PubChem (CID 23381872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).