3-(4-chlorophenyl)-3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]oxy-2-[(4-methylphenyl)methyl]isoindol-1-one

C27H24ClNO3 — CID 44595320

IUPAC3-(4-chlorophenyl)-3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]oxy-2-[(4-methylphenyl)methyl]isoindol-1-one
SMILESCc1ccc(CN2C(=O)c3ccccc3C2(O[C@H]2C=C[C@@H](O)C2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H24ClNO3/c1-18-6-8-19(9-7-18)17-29-26(31)24-4-2-3-5-25(24)27(29,20-10-12-21(28)13-11-20)32-23-15-14-22(30)16-23/h2-15,22-23,30H,16-17H2,1H3/t22-,23+,27?/m1/s1
InChIKeyGQWCFDLMBXJXGH-ASPAYWPZSA-N
MW445.95 g/mol
LogP5.21
Rot. Bonds5

About 3-(4-chlorophenyl)-3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]oxy-2-[(4-methylphenyl)methyl]isoindol-1-one

3-(4-chlorophenyl)-3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]oxy-2-[(4-methylphenyl)methyl]isoindol-1-one (PubChem CID 44595320) has the molecular formula C27H24ClNO3 and a molecular weight of 445.95 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]oxy-2-[(4-methylphenyl)methyl]isoindol-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]oxy-2-[(4-methylphenyl)methyl]isoindol-1-one
PubChem CID44595320
Molecular FormulaC27H24ClNO3
Molecular Weight445.95 g/mol
Exact Mass445.14
IUPAC Name3-(4-chlorophenyl)-3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]oxy-2-[(4-methylphenyl)methyl]isoindol-1-one
SMILESCc1ccc(CN2C(=O)c3ccccc3C2(O[C@H]2C=C[C@@H](O)C2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H24ClNO3/c1-18-6-8-19(9-7-18)17-29-26(31)24-4-2-3-5-25(24)27(29,20-10-12-21(28)13-11-20)32-23-15-14-22(30)16-23/h2-15,22-23,30H,16-17H2,1H3/t22-,23+,27?/m1/s1
InChIKeyGQWCFDLMBXJXGH-ASPAYWPZSA-N
XLogP5.21
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.95
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]oxy-2-[(4-methylphenyl)methyl]isoindol-1-one?
The IUPAC name of 3-(4-chlorophenyl)-3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]oxy-2-[(4-methylphenyl)methyl]isoindol-1-one (CID 44595320) is 3-(4-chlorophenyl)-3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]oxy-2-[(4-methylphenyl)methyl]isoindol-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]oxy-2-[(4-methylphenyl)methyl]isoindol-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]oxy-2-[(4-methylphenyl)methyl]isoindol-1-one is Cc1ccc(CN2C(=O)c3ccccc3C2(O[C@H]2C=C[C@@H](O)C2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]oxy-2-[(4-methylphenyl)methyl]isoindol-1-one?
The InChIKey is GQWCFDLMBXJXGH-ASPAYWPZSA-N. The full InChI is InChI=1S/C27H24ClNO3/c1-18-6-8-19(9-7-18)17-29-26(31)24-4-2-3-5-25(24)27(29,20-10-12-21(28)13-11-20)32-23-15-14-22(30)16-23/h2-15,22-23,30H,16-17H2,1H3/t22-,23+,27?/m1/s1.
What are the key properties of 3-(4-chlorophenyl)-3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]oxy-2-[(4-methylphenyl)methyl]isoindol-1-one?
3-(4-chlorophenyl)-3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]oxy-2-[(4-methylphenyl)methyl]isoindol-1-one has a molecular weight of 445.95 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-3-[(1R,4S)-4-hydroxycyclopent-2-en-1-yl]oxy-2-[(4-methylphenyl)methyl]isoindol-1-one is sourced from PubChem (CID 44595320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).