3-[3-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]phenoxy]-1-(6-methylidene-2-oxopiperidin-3-yl)pyrrole-2,5-dione

C27H25ClN2O5 — CID 165065193

IUPAC3-[3-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]phenoxy]-1-(6-methylidene-2-oxopiperidin-3-yl)pyrrole-2,5-dione
SMILESC=C1CCC(N2C(=O)C=C(Oc3cccc(CCC(=O)Cc4ccc(C)c(Cl)c4)c3)C2=O)C(=O)N1
InChIInChI=1S/C27H25ClN2O5/c1-16-6-8-19(14-22(16)28)12-20(31)10-9-18-4-3-5-21(13-18)35-24-15-25(32)30(27(24)34)23-11-7-17(2)29-26(23)33/h3-6,8,13-15,23H,2,7,9-12H2,1H3,(H,29,33)
InChIKeyKSOZXADJZNPFDN-UHFFFAOYSA-N
MW492.96 g/mol
LogP3.82
Rot. Bonds8

About 3-[3-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]phenoxy]-1-(6-methylidene-2-oxopiperidin-3-yl)pyrrole-2,5-dione

3-[3-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]phenoxy]-1-(6-methylidene-2-oxopiperidin-3-yl)pyrrole-2,5-dione (PubChem CID 165065193) has the molecular formula C27H25ClN2O5 and a molecular weight of 492.96 g/mol. Its IUPAC name is 3-[3-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]phenoxy]-1-(6-methylidene-2-oxopiperidin-3-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Name3-[3-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]phenoxy]-1-(6-methylidene-2-oxopiperidin-3-yl)pyrrole-2,5-dione
PubChem CID165065193
Molecular FormulaC27H25ClN2O5
Molecular Weight492.96 g/mol
Exact Mass492.15
IUPAC Name3-[3-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]phenoxy]-1-(6-methylidene-2-oxopiperidin-3-yl)pyrrole-2,5-dione
SMILESC=C1CCC(N2C(=O)C=C(Oc3cccc(CCC(=O)Cc4ccc(C)c(Cl)c4)c3)C2=O)C(=O)N1
InChIInChI=1S/C27H25ClN2O5/c1-16-6-8-19(14-22(16)28)12-20(31)10-9-18-4-3-5-21(13-18)35-24-15-25(32)30(27(24)34)23-11-7-17(2)29-26(23)33/h3-6,8,13-15,23H,2,7,9-12H2,1H3,(H,29,33)
InChIKeyKSOZXADJZNPFDN-UHFFFAOYSA-N
XLogP3.82
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.96
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]phenoxy]-1-(6-methylidene-2-oxopiperidin-3-yl)pyrrole-2,5-dione?
The IUPAC name of 3-[3-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]phenoxy]-1-(6-methylidene-2-oxopiperidin-3-yl)pyrrole-2,5-dione (CID 165065193) is 3-[3-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]phenoxy]-1-(6-methylidene-2-oxopiperidin-3-yl)pyrrole-2,5-dione.
What is the SMILES notation for 3-[3-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]phenoxy]-1-(6-methylidene-2-oxopiperidin-3-yl)pyrrole-2,5-dione?
The canonical SMILES for 3-[3-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]phenoxy]-1-(6-methylidene-2-oxopiperidin-3-yl)pyrrole-2,5-dione is C=C1CCC(N2C(=O)C=C(Oc3cccc(CCC(=O)Cc4ccc(C)c(Cl)c4)c3)C2=O)C(=O)N1.
What is the InChIKey of 3-[3-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]phenoxy]-1-(6-methylidene-2-oxopiperidin-3-yl)pyrrole-2,5-dione?
The InChIKey is KSOZXADJZNPFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O5/c1-16-6-8-19(14-22(16)28)12-20(31)10-9-18-4-3-5-21(13-18)35-24-15-25(32)30(27(24)34)23-11-7-17(2)29-26(23)33/h3-6,8,13-15,23H,2,7,9-12H2,1H3,(H,29,33).
What are the key properties of 3-[3-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]phenoxy]-1-(6-methylidene-2-oxopiperidin-3-yl)pyrrole-2,5-dione?
3-[3-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]phenoxy]-1-(6-methylidene-2-oxopiperidin-3-yl)pyrrole-2,5-dione has a molecular weight of 492.96 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(3-chloro-4-methylphenyl)-3-oxobutyl]phenoxy]-1-(6-methylidene-2-oxopiperidin-3-yl)pyrrole-2,5-dione is sourced from PubChem (CID 165065193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).