[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate

C25H18ClNO4 — CID 2240303

IUPAC[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Cl)cc1)Oc1ccc(CCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C25H18ClNO4/c26-19-10-5-17(6-11-19)9-14-23(28)31-20-12-7-18(8-13-20)15-16-27-24(29)21-3-1-2-4-22(21)25(27)30/h1-14H,15-16H2/b14-9+
InChIKeyVQPSQXNAOXTWCA-NTEUORMPSA-N
MW431.88 g/mol
LogP4.80
Rot. Bonds6

About [4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate

[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate (PubChem CID 2240303) has the molecular formula C25H18ClNO4 and a molecular weight of 431.88 g/mol. Its IUPAC name is [4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
PubChem CID2240303
Molecular FormulaC25H18ClNO4
Molecular Weight431.88 g/mol
Exact Mass431.09
IUPAC Name[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Cl)cc1)Oc1ccc(CCN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C25H18ClNO4/c26-19-10-5-17(6-11-19)9-14-23(28)31-20-12-7-18(8-13-20)15-16-27-24(29)21-3-1-2-4-22(21)25(27)30/h1-14H,15-16H2/b14-9+
InChIKeyVQPSQXNAOXTWCA-NTEUORMPSA-N
XLogP4.80
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[2-[4-[(E)-2-phenylethenyl]phenyl]ethyl]isoindole-1,3-dione
CID 15036635
(4-chlorophenyl) 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 2133038
(4-hydroxyphenyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 118274615
[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 4-methoxybenzoate
CID 7212632
[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 3-methylbenzoate
CID 1194995
2-[2-(4-phenoxyphenyl)ethyl]isoindole-1,3-dione
CID 57228400
2-[4-(4-chlorophenoxy)butyl]isoindole-1,3-dione
CID 2296874
phenyl 3-[4-(3-oxo-3-phenoxyprop-1-enyl)phenyl]prop-2-enoate
CID 86184537
4-[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenoxy]butanoic acid
CID 11725612
N-[2-[3-(4-chlorophenyl)propanoylamino]ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 108542670
[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] 2-(4-tert-butylphenoxy)acetate
CID 1179074
2-[3-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 108568446

Frequently Asked Questions

What is the IUPAC name of [4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The IUPAC name of [4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate (CID 2240303) is [4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate.
What is the SMILES notation for [4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The canonical SMILES for [4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate is O=C(/C=C/c1ccc(Cl)cc1)Oc1ccc(CCN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of [4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
The InChIKey is VQPSQXNAOXTWCA-NTEUORMPSA-N. The full InChI is InChI=1S/C25H18ClNO4/c26-19-10-5-17(6-11-19)9-14-23(28)31-20-12-7-18(8-13-20)15-16-27-24(29)21-3-1-2-4-22(21)25(27)30/h1-14H,15-16H2/b14-9+.
What are the key properties of [4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate?
[4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate has a molecular weight of 431.88 g/mol, XLogP of 4.80, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(1,3-dioxoisoindol-2-yl)ethyl]phenyl] (E)-3-(4-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 2240303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).