2-[1-[4-(4-chlorophenyl)phenyl]ethoxymethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid

C28H26ClNO5 — CID 18173190

IUPAC2-[1-[4-(4-chlorophenyl)phenyl]ethoxymethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid
SMILESCC(OCC(CCCN1C(=O)c2ccccc2C1=O)C(=O)O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H26ClNO5/c1-18(19-8-10-20(11-9-19)21-12-14-23(29)15-13-21)35-17-22(28(33)34)5-4-16-30-26(31)24-6-2-3-7-25(24)27(30)32/h2-3,6-15,18,22H,4-5,16-17H2,1H3,(H,33,34)
InChIKeyJWPKWUXEASCNRO-UHFFFAOYSA-N
MW491.97 g/mol
LogP5.86
Rot. Bonds10

About 2-[1-[4-(4-chlorophenyl)phenyl]ethoxymethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid

2-[1-[4-(4-chlorophenyl)phenyl]ethoxymethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid (PubChem CID 18173190) has the molecular formula C28H26ClNO5 and a molecular weight of 491.97 g/mol. Its IUPAC name is 2-[1-[4-(4-chlorophenyl)phenyl]ethoxymethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid.

Molecular Properties

Compound Name2-[1-[4-(4-chlorophenyl)phenyl]ethoxymethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid
PubChem CID18173190
Molecular FormulaC28H26ClNO5
Molecular Weight491.97 g/mol
Exact Mass491.15
IUPAC Name2-[1-[4-(4-chlorophenyl)phenyl]ethoxymethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid
SMILESCC(OCC(CCCN1C(=O)c2ccccc2C1=O)C(=O)O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H26ClNO5/c1-18(19-8-10-20(11-9-19)21-12-14-23(29)15-13-21)35-17-22(28(33)34)5-4-16-30-26(31)24-6-2-3-7-25(24)27(30)32/h2-3,6-15,18,22H,4-5,16-17H2,1H3,(H,33,34)
InChIKeyJWPKWUXEASCNRO-UHFFFAOYSA-N
XLogP5.86
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.97
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid
CID 67805260
(2S)-5-(1,3-dioxoisoindol-2-yl)-2-hydroxypentanoic acid
CID 22795885
(2S)-2-[[4-(4-chlorophenyl)phenyl]sulfonylamino]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid
CID 54443289
2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7209289
4-[2-(4-chlorophenyl)phenyl]-2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-4-oxobutanoic acid
CID 67604226
2-[4-(4-chlorophenoxy)butyl]isoindole-1,3-dione
CID 2296874
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
2-[1-[4-(4-chlorophenyl)phenyl]ethyl]isoindole-1,3-dione
CID 91078118
2-[4-(2,2-dimethylpropoxy)-5-phenylpentyl]isoindole-1,3-dione
CID 102054371
2-bromo-5-(1,3-dioxoisoindol-2-yl)pentanoyl chloride
CID 89149120
2-(5-methylhexadecyl)isoindole-1,3-dione
CID 70431675
2-[4-[methyl(1-phenylethyl)amino]butyl]isoindole-1,3-dione
CID 18088905

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(4-chlorophenyl)phenyl]ethoxymethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid?
The IUPAC name of 2-[1-[4-(4-chlorophenyl)phenyl]ethoxymethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid (CID 18173190) is 2-[1-[4-(4-chlorophenyl)phenyl]ethoxymethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid.
What is the SMILES notation for 2-[1-[4-(4-chlorophenyl)phenyl]ethoxymethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid?
The canonical SMILES for 2-[1-[4-(4-chlorophenyl)phenyl]ethoxymethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid is CC(OCC(CCCN1C(=O)c2ccccc2C1=O)C(=O)O)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[1-[4-(4-chlorophenyl)phenyl]ethoxymethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid?
The InChIKey is JWPKWUXEASCNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClNO5/c1-18(19-8-10-20(11-9-19)21-12-14-23(29)15-13-21)35-17-22(28(33)34)5-4-16-30-26(31)24-6-2-3-7-25(24)27(30)32/h2-3,6-15,18,22H,4-5,16-17H2,1H3,(H,33,34).
What are the key properties of 2-[1-[4-(4-chlorophenyl)phenyl]ethoxymethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid?
2-[1-[4-(4-chlorophenyl)phenyl]ethoxymethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid has a molecular weight of 491.97 g/mol, XLogP of 5.86, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(4-chlorophenyl)phenyl]ethoxymethyl]-5-(1,3-dioxoisoindol-2-yl)pentanoic acid is sourced from PubChem (CID 18173190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).