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

C22H32ClFO5 — CID 21132776

IUPAC7-[2-[3-(5-chloro-4-fluoro-2-methylphenyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid
SMILESCc1cc(F)c(Cl)cc1C(O)CCC1C(O)CC(O)C1CCCCCCC(=O)O
InChIInChI=1S/C22H32ClFO5/c1-13-10-18(24)17(23)11-16(13)19(25)9-8-15-14(20(26)12-21(15)27)6-4-2-3-5-7-22(28)29/h10-11,14-15,19-21,25-27H,2-9,12H2,1H3,(H,28,29)
InChIKeyLJXJWIFYDMXWDI-UHFFFAOYSA-N
MW430.94 g/mol
LogP4.38
Rot. Bonds11

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

7-[2-[3-(5-chloro-4-fluoro-2-methylphenyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid (PubChem CID 21132776) has the molecular formula C22H32ClFO5 and a molecular weight of 430.94 g/mol. Its IUPAC name is 7-[2-[3-(5-chloro-4-fluoro-2-methylphenyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[2-[3-(5-chloro-4-fluoro-2-methylphenyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid
PubChem CID21132776
Molecular FormulaC22H32ClFO5
Molecular Weight430.94 g/mol
Exact Mass430.19
IUPAC Name7-[2-[3-(5-chloro-4-fluoro-2-methylphenyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid
SMILESCc1cc(F)c(Cl)cc1C(O)CCC1C(O)CC(O)C1CCCCCCC(=O)O
InChIInChI=1S/C22H32ClFO5/c1-13-10-18(24)17(23)11-16(13)19(25)9-8-15-14(20(26)12-21(15)27)6-4-2-3-5-7-22(28)29/h10-11,14-15,19-21,25-27H,2-9,12H2,1H3,(H,28,29)
InChIKeyLJXJWIFYDMXWDI-UHFFFAOYSA-N
XLogP4.38
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 54.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[3-(5-chloro-4-fluoro-2-methylphenyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
The IUPAC name of 7-[2-[3-(5-chloro-4-fluoro-2-methylphenyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid (CID 21132776) is 7-[2-[3-(5-chloro-4-fluoro-2-methylphenyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[2-[3-(5-chloro-4-fluoro-2-methylphenyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
The canonical SMILES for 7-[2-[3-(5-chloro-4-fluoro-2-methylphenyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid is Cc1cc(F)c(Cl)cc1C(O)CCC1C(O)CC(O)C1CCCCCCC(=O)O.
What is the InChIKey of 7-[2-[3-(5-chloro-4-fluoro-2-methylphenyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
The InChIKey is LJXJWIFYDMXWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClFO5/c1-13-10-18(24)17(23)11-16(13)19(25)9-8-15-14(20(26)12-21(15)27)6-4-2-3-5-7-22(28)29/h10-11,14-15,19-21,25-27H,2-9,12H2,1H3,(H,28,29).
What are the key properties of 7-[2-[3-(5-chloro-4-fluoro-2-methylphenyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid?
7-[2-[3-(5-chloro-4-fluoro-2-methylphenyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid has a molecular weight of 430.94 g/mol, XLogP of 4.38, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[3-(5-chloro-4-fluoro-2-methylphenyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid is sourced from PubChem (CID 21132776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).