2-[[4-(4-chlorophenyl)phenyl]-hydroxymethyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid

C28H24ClNO5 — CID 21219593

IUPAC2-[[4-(4-chlorophenyl)phenyl]-hydroxymethyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1C(CN2C(=O)c3ccccc3C2=O)CCC1C(O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H24ClNO5/c29-20-12-9-17(10-13-20)16-5-7-18(8-6-16)25(31)23-14-11-19(24(23)28(34)35)15-30-26(32)21-3-1-2-4-22(21)27(30)33/h1-10,12-13,19,23-25,31H,11,14-15H2,(H,34,35)
InChIKeyIEOBKAAGHOYMFY-UHFFFAOYSA-N
MW489.96 g/mol
LogP5.06
Rot. Bonds6

About 2-[[4-(4-chlorophenyl)phenyl]-hydroxymethyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid

2-[[4-(4-chlorophenyl)phenyl]-hydroxymethyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid (PubChem CID 21219593) has the molecular formula C28H24ClNO5 and a molecular weight of 489.96 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)phenyl]-hydroxymethyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)phenyl]-hydroxymethyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid
PubChem CID21219593
Molecular FormulaC28H24ClNO5
Molecular Weight489.96 g/mol
Exact Mass489.13
IUPAC Name2-[[4-(4-chlorophenyl)phenyl]-hydroxymethyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid
SMILESO=C(O)C1C(CN2C(=O)c3ccccc3C2=O)CCC1C(O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H24ClNO5/c29-20-12-9-17(10-13-20)16-5-7-18(8-6-16)25(31)23-14-11-19(24(23)28(34)35)15-30-26(32)21-3-1-2-4-22(21)27(30)33/h1-10,12-13,19,23-25,31H,11,14-15H2,(H,34,35)
InChIKeyIEOBKAAGHOYMFY-UHFFFAOYSA-N
XLogP5.06
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.96
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(4-chlorophenyl)benzoyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid
CID 22472871
(1R,2S,5R)-2-[[4-(4-chlorophenyl)phenyl]methylsulfanyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid
CID 171357322
2-[(5-chloro-6-nitro-1,3-dioxoisoindol-2-yl)methyl]-5-[4-(4-chlorophenyl)benzoyl]cyclopentane-1-carboxylic acid
CID 20790036
2-[(4-chlorophenyl)-hydroxymethyl]cyclopentane-1-carboxylic acid
CID 103979671
2-[3-bromo-1-(4-chlorophenyl)-2-oxopropyl]isoindole-1,3-dione
CID 162509906
2-[1-[4-(4-chlorophenyl)phenyl]ethoxymethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid
CID 18173190
[(1S)-1-(4-chlorophenyl)-2-oxo-2-phenylethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 126187299
1-[1-[4-(4-chlorophenyl)phenyl]ethyl]azetidine-3-carboxylic acid
CID 59451855
2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209289
2-[4-(4-chlorophenyl)benzoyl]-5-[(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)methyl]cyclopentane-1-carboxylic acid
CID 10389958
4-[4-[[2-(4-chlorophenyl)phenyl]-hydroxymethyl]piperidin-1-yl]benzoic acid
CID 66723581
2-[1-[4-(4-chlorophenyl)phenyl]ethyl]isoindole-1,3-dione
CID 91078118

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)phenyl]-hydroxymethyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid?
The IUPAC name of 2-[[4-(4-chlorophenyl)phenyl]-hydroxymethyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid (CID 21219593) is 2-[[4-(4-chlorophenyl)phenyl]-hydroxymethyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)phenyl]-hydroxymethyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for 2-[[4-(4-chlorophenyl)phenyl]-hydroxymethyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid is O=C(O)C1C(CN2C(=O)c3ccccc3C2=O)CCC1C(O)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)phenyl]-hydroxymethyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid?
The InChIKey is IEOBKAAGHOYMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClNO5/c29-20-12-9-17(10-13-20)16-5-7-18(8-6-16)25(31)23-14-11-19(24(23)28(34)35)15-30-26(32)21-3-1-2-4-22(21)27(30)33/h1-10,12-13,19,23-25,31H,11,14-15H2,(H,34,35).
What are the key properties of 2-[[4-(4-chlorophenyl)phenyl]-hydroxymethyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid?
2-[[4-(4-chlorophenyl)phenyl]-hydroxymethyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid has a molecular weight of 489.96 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)phenyl]-hydroxymethyl]-5-[(1,3-dioxoisoindol-2-yl)methyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 21219593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).