7-[(3Z)-2-[(3R)-5-(3-fluorophenyl)-3-hydroxypentyl]-3-[(2-methylpropan-2-yl)oxyimino]cyclopentyl]heptanoic acid

C27H42FNO4 — CID 172958818

IUPAC7-[(3Z)-2-[(3R)-5-(3-fluorophenyl)-3-hydroxypentyl]-3-[(2-methylpropan-2-yl)oxyimino]cyclopentyl]heptanoic acid
SMILESCC(C)(C)O/N=C1/CCC(CCCCCCC(=O)O)C1CC[C@@H](O)CCc1cccc(F)c1
InChIInChI=1S/C27H42FNO4/c1-27(2,3)33-29-25-18-14-21(10-6-4-5-7-12-26(31)32)24(25)17-16-23(30)15-13-20-9-8-11-22(28)19-20/h8-9,11,19,21,23-24,30H,4-7,10,12-18H2,1-3H3,(H,31,32)/b29-25-/t21?,23-,24?/m0/s1
InChIKeyVLMAKNXCTMPYMZ-NZWNNPQTSA-N
MW463.63 g/mol
LogP6.52
Rot. Bonds14

About 7-[(3Z)-2-[(3R)-5-(3-fluorophenyl)-3-hydroxypentyl]-3-[(2-methylpropan-2-yl)oxyimino]cyclopentyl]heptanoic acid

7-[(3Z)-2-[(3R)-5-(3-fluorophenyl)-3-hydroxypentyl]-3-[(2-methylpropan-2-yl)oxyimino]cyclopentyl]heptanoic acid (PubChem CID 172958818) has the molecular formula C27H42FNO4 and a molecular weight of 463.63 g/mol. Its IUPAC name is 7-[(3Z)-2-[(3R)-5-(3-fluorophenyl)-3-hydroxypentyl]-3-[(2-methylpropan-2-yl)oxyimino]cyclopentyl]heptanoic acid.

Molecular Properties

Compound Name7-[(3Z)-2-[(3R)-5-(3-fluorophenyl)-3-hydroxypentyl]-3-[(2-methylpropan-2-yl)oxyimino]cyclopentyl]heptanoic acid
PubChem CID172958818
Molecular FormulaC27H42FNO4
Molecular Weight463.63 g/mol
Exact Mass463.31
IUPAC Name7-[(3Z)-2-[(3R)-5-(3-fluorophenyl)-3-hydroxypentyl]-3-[(2-methylpropan-2-yl)oxyimino]cyclopentyl]heptanoic acid
SMILESCC(C)(C)O/N=C1/CCC(CCCCCCC(=O)O)C1CC[C@@H](O)CCc1cccc(F)c1
InChIInChI=1S/C27H42FNO4/c1-27(2,3)33-29-25-18-14-21(10-6-4-5-7-12-26(31)32)24(25)17-16-23(30)15-13-20-9-8-11-22(28)19-20/h8-9,11,19,21,23-24,30H,4-7,10,12-18H2,1-3H3,(H,31,32)/b29-25-/t21?,23-,24?/m0/s1
InChIKeyVLMAKNXCTMPYMZ-NZWNNPQTSA-N
XLogP6.52
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.63
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(3Z)-2-[(3R)-5-(3-fluorophenyl)-3-hydroxypentyl]-3-[(2-methylpropan-2-yl)oxyimino]cyclopentyl]heptanoic acid?
The IUPAC name of 7-[(3Z)-2-[(3R)-5-(3-fluorophenyl)-3-hydroxypentyl]-3-[(2-methylpropan-2-yl)oxyimino]cyclopentyl]heptanoic acid (CID 172958818) is 7-[(3Z)-2-[(3R)-5-(3-fluorophenyl)-3-hydroxypentyl]-3-[(2-methylpropan-2-yl)oxyimino]cyclopentyl]heptanoic acid.
What is the SMILES notation for 7-[(3Z)-2-[(3R)-5-(3-fluorophenyl)-3-hydroxypentyl]-3-[(2-methylpropan-2-yl)oxyimino]cyclopentyl]heptanoic acid?
The canonical SMILES for 7-[(3Z)-2-[(3R)-5-(3-fluorophenyl)-3-hydroxypentyl]-3-[(2-methylpropan-2-yl)oxyimino]cyclopentyl]heptanoic acid is CC(C)(C)O/N=C1/CCC(CCCCCCC(=O)O)C1CC[C@@H](O)CCc1cccc(F)c1.
What is the InChIKey of 7-[(3Z)-2-[(3R)-5-(3-fluorophenyl)-3-hydroxypentyl]-3-[(2-methylpropan-2-yl)oxyimino]cyclopentyl]heptanoic acid?
The InChIKey is VLMAKNXCTMPYMZ-NZWNNPQTSA-N. The full InChI is InChI=1S/C27H42FNO4/c1-27(2,3)33-29-25-18-14-21(10-6-4-5-7-12-26(31)32)24(25)17-16-23(30)15-13-20-9-8-11-22(28)19-20/h8-9,11,19,21,23-24,30H,4-7,10,12-18H2,1-3H3,(H,31,32)/b29-25-/t21?,23-,24?/m0/s1.
What are the key properties of 7-[(3Z)-2-[(3R)-5-(3-fluorophenyl)-3-hydroxypentyl]-3-[(2-methylpropan-2-yl)oxyimino]cyclopentyl]heptanoic acid?
7-[(3Z)-2-[(3R)-5-(3-fluorophenyl)-3-hydroxypentyl]-3-[(2-methylpropan-2-yl)oxyimino]cyclopentyl]heptanoic acid has a molecular weight of 463.63 g/mol, XLogP of 6.52, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3Z)-2-[(3R)-5-(3-fluorophenyl)-3-hydroxypentyl]-3-[(2-methylpropan-2-yl)oxyimino]cyclopentyl]heptanoic acid is sourced from PubChem (CID 172958818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).