7-[(1S,2R,3R,5S)-2-[3-(5-chloro-4-fluoro-2-methylphenyl)-3-hydroxypropyl]-3-hydroxy-5-methylcyclopentyl]heptanoic acid

C23H34ClFO4 — CID 142015677

IUPAC7-[(1S,2R,3R,5S)-2-[3-(5-chloro-4-fluoro-2-methylphenyl)-3-hydroxypropyl]-3-hydroxy-5-methylcyclopentyl]heptanoic acid
SMILESCc1cc(F)c(Cl)cc1C(O)CC[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H](C)C[C@H]1O
InChIInChI=1S/C23H34ClFO4/c1-14-11-20(25)19(24)13-18(14)21(26)10-9-17-16(15(2)12-22(17)27)7-5-3-4-6-8-23(28)29/h11,13,15-17,21-22,26-27H,3-10,12H2,1-2H3,(H,28,29)/t15-,16-,17+,21?,22+/m0/s1
InChIKeyBKBABZLJJUSUOL-JUDCHABKSA-N
MW428.97 g/mol
LogP5.66
Rot. Bonds11

About 7-[(1S,2R,3R,5S)-2-[3-(5-chloro-4-fluoro-2-methylphenyl)-3-hydroxypropyl]-3-hydroxy-5-methylcyclopentyl]heptanoic acid

7-[(1S,2R,3R,5S)-2-[3-(5-chloro-4-fluoro-2-methylphenyl)-3-hydroxypropyl]-3-hydroxy-5-methylcyclopentyl]heptanoic acid (PubChem CID 142015677) has the molecular formula C23H34ClFO4 and a molecular weight of 428.97 g/mol. Its IUPAC name is 7-[(1S,2R,3R,5S)-2-[3-(5-chloro-4-fluoro-2-methylphenyl)-3-hydroxypropyl]-3-hydroxy-5-methylcyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(1S,2R,3R,5S)-2-[3-(5-chloro-4-fluoro-2-methylphenyl)-3-hydroxypropyl]-3-hydroxy-5-methylcyclopentyl]heptanoic acid
PubChem CID142015677
Molecular FormulaC23H34ClFO4
Molecular Weight428.97 g/mol
Exact Mass428.21
IUPAC Name7-[(1S,2R,3R,5S)-2-[3-(5-chloro-4-fluoro-2-methylphenyl)-3-hydroxypropyl]-3-hydroxy-5-methylcyclopentyl]heptanoic acid
SMILESCc1cc(F)c(Cl)cc1C(O)CC[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H](C)C[C@H]1O
InChIInChI=1S/C23H34ClFO4/c1-14-11-20(25)19(24)13-18(14)21(26)10-9-17-16(15(2)12-22(17)27)7-5-3-4-6-8-23(28)29/h11,13,15-17,21-22,26-27H,3-10,12H2,1-2H3,(H,28,29)/t15-,16-,17+,21?,22+/m0/s1
InChIKeyBKBABZLJJUSUOL-JUDCHABKSA-N
XLogP5.66
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.97
LogP ≤ 55.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[2-[3-(5-chloro-4-fluoro-2-methylphenyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 21132776
7-[(1R,2R,3R,5S)-2-[(E)-5-(4-chlorophenyl)-3-hydroxypent-4-enyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 59922178
7-[(1R,3R,5S)-3,5-dihydroxy-2-[3-hydroxy-3-(6-methylnaphthalen-2-yl)propyl]cyclopentyl]heptanoic acid
CID 70853038
7-[2-[4-(3-chloro-5-methylphenyl)-3-hydroxy-4-oxobutyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 23381872
propan-2-yl 7-[(3R,5S)-2-[3-(3-fluoro-4-pyridinyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate
CID 126625970
7-[(1R,3R,5S)-2-[3-(1-fluoronaphthalen-2-yl)-3-hydroxypropyl]-5-hydroxy-3-(hydroxymethyl)cyclopentyl]heptanoic acid
CID 142015667
7-[(1R,3R,5S)-2-[4-(2-fluoroanilino)-3-hydroxy-4-oxobutyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 70853074
7-[(2R,3R,5S)-2-[5-(2,3-difluorophenyl)-3-hydroxypent-4-ynyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 154531014
7-[(1R,3R,5S)-2-[4-(3-fluorophenyl)sulfanyl-3-hydroxybutyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 71057191
ethyl 7-[(1R,2R,3R,5S)-2-[3-(3,5-difluorophenyl)-3-hydroxypropyl]-3,5-dihydroxycyclopentyl]heptanoate
CID 59075700
7-[(1R,2R,3R,5S)-2-[6-(2,4-difluorophenyl)-3-hydroxyhexa-4,5-dienyl]-3,5-dihydroxycyclopentyl]heptanoic acid
CID 59734613
7-[(1R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-phenylbutyl]cyclopentyl]heptanoic acid
CID 70853247

Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2R,3R,5S)-2-[3-(5-chloro-4-fluoro-2-methylphenyl)-3-hydroxypropyl]-3-hydroxy-5-methylcyclopentyl]heptanoic acid?
The IUPAC name of 7-[(1S,2R,3R,5S)-2-[3-(5-chloro-4-fluoro-2-methylphenyl)-3-hydroxypropyl]-3-hydroxy-5-methylcyclopentyl]heptanoic acid (CID 142015677) is 7-[(1S,2R,3R,5S)-2-[3-(5-chloro-4-fluoro-2-methylphenyl)-3-hydroxypropyl]-3-hydroxy-5-methylcyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(1S,2R,3R,5S)-2-[3-(5-chloro-4-fluoro-2-methylphenyl)-3-hydroxypropyl]-3-hydroxy-5-methylcyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(1S,2R,3R,5S)-2-[3-(5-chloro-4-fluoro-2-methylphenyl)-3-hydroxypropyl]-3-hydroxy-5-methylcyclopentyl]heptanoic acid is Cc1cc(F)c(Cl)cc1C(O)CC[C@@H]1[C@@H](CCCCCCC(=O)O)[C@@H](C)C[C@H]1O.
What is the InChIKey of 7-[(1S,2R,3R,5S)-2-[3-(5-chloro-4-fluoro-2-methylphenyl)-3-hydroxypropyl]-3-hydroxy-5-methylcyclopentyl]heptanoic acid?
The InChIKey is BKBABZLJJUSUOL-JUDCHABKSA-N. The full InChI is InChI=1S/C23H34ClFO4/c1-14-11-20(25)19(24)13-18(14)21(26)10-9-17-16(15(2)12-22(17)27)7-5-3-4-6-8-23(28)29/h11,13,15-17,21-22,26-27H,3-10,12H2,1-2H3,(H,28,29)/t15-,16-,17+,21?,22+/m0/s1.
What are the key properties of 7-[(1S,2R,3R,5S)-2-[3-(5-chloro-4-fluoro-2-methylphenyl)-3-hydroxypropyl]-3-hydroxy-5-methylcyclopentyl]heptanoic acid?
7-[(1S,2R,3R,5S)-2-[3-(5-chloro-4-fluoro-2-methylphenyl)-3-hydroxypropyl]-3-hydroxy-5-methylcyclopentyl]heptanoic acid has a molecular weight of 428.97 g/mol, XLogP of 5.66, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2R,3R,5S)-2-[3-(5-chloro-4-fluoro-2-methylphenyl)-3-hydroxypropyl]-3-hydroxy-5-methylcyclopentyl]heptanoic acid is sourced from PubChem (CID 142015677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).