5-(1-methylidene-3-oxoisoindol-2-yl)-8-phenyloctane-2,6-dione

C23H23NO3 — CID 153330303

IUPAC5-(1-methylidene-3-oxoisoindol-2-yl)-8-phenyloctane-2,6-dione
SMILESC=C1c2ccccc2C(=O)N1C(CCC(C)=O)C(=O)CCc1ccccc1
InChIInChI=1S/C23H23NO3/c1-16(25)12-14-21(22(26)15-13-18-8-4-3-5-9-18)24-17(2)19-10-6-7-11-20(19)23(24)27/h3-11,21H,2,12-15H2,1H3
InChIKeyXVIATLXMDNMQHF-UHFFFAOYSA-N
MW361.44 g/mol
LogP4.05
Rot. Bonds8

About 5-(1-methylidene-3-oxoisoindol-2-yl)-8-phenyloctane-2,6-dione

5-(1-methylidene-3-oxoisoindol-2-yl)-8-phenyloctane-2,6-dione (PubChem CID 153330303) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is 5-(1-methylidene-3-oxoisoindol-2-yl)-8-phenyloctane-2,6-dione.

Molecular Properties

Compound Name5-(1-methylidene-3-oxoisoindol-2-yl)-8-phenyloctane-2,6-dione
PubChem CID153330303
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Name5-(1-methylidene-3-oxoisoindol-2-yl)-8-phenyloctane-2,6-dione
SMILESC=C1c2ccccc2C(=O)N1C(CCC(C)=O)C(=O)CCc1ccccc1
InChIInChI=1S/C23H23NO3/c1-16(25)12-14-21(22(26)15-13-18-8-4-3-5-9-18)24-17(2)19-10-6-7-11-20(19)23(24)27/h3-11,21H,2,12-15H2,1H3
InChIKeyXVIATLXMDNMQHF-UHFFFAOYSA-N
XLogP4.05
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methylidene-3-oxoisoindol-2-yl)-8-phenyloctane-2,6-dione?
The IUPAC name of 5-(1-methylidene-3-oxoisoindol-2-yl)-8-phenyloctane-2,6-dione (CID 153330303) is 5-(1-methylidene-3-oxoisoindol-2-yl)-8-phenyloctane-2,6-dione.
What is the SMILES notation for 5-(1-methylidene-3-oxoisoindol-2-yl)-8-phenyloctane-2,6-dione?
The canonical SMILES for 5-(1-methylidene-3-oxoisoindol-2-yl)-8-phenyloctane-2,6-dione is C=C1c2ccccc2C(=O)N1C(CCC(C)=O)C(=O)CCc1ccccc1.
What is the InChIKey of 5-(1-methylidene-3-oxoisoindol-2-yl)-8-phenyloctane-2,6-dione?
The InChIKey is XVIATLXMDNMQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3/c1-16(25)12-14-21(22(26)15-13-18-8-4-3-5-9-18)24-17(2)19-10-6-7-11-20(19)23(24)27/h3-11,21H,2,12-15H2,1H3.
What are the key properties of 5-(1-methylidene-3-oxoisoindol-2-yl)-8-phenyloctane-2,6-dione?
5-(1-methylidene-3-oxoisoindol-2-yl)-8-phenyloctane-2,6-dione has a molecular weight of 361.44 g/mol, XLogP of 4.05, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylidene-3-oxoisoindol-2-yl)-8-phenyloctane-2,6-dione is sourced from PubChem (CID 153330303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).