5''-(4-Chlorobenzylidene)-1',1''-dimethyl-3'-phenylacenaphthene-1-spiro-2'-pyrrolidine-3'-spiro-3''-pyridine-2,4''-dione

C34H28Cl2N2O2 — CID 139073940

IUPAC—
SMILESCN1C/C(=C\c2ccc(Cl)cc2)C(=O)[C@@]2(C1)[C@H](c1ccc(Cl)cc1)CN(C)[C@]21C(=O)c2cccc3cccc1c23
InChIInChI=1S/C34H28Cl2N2O2/c1-37-18-24(17-21-9-13-25(35)14-10-21)31(39)33(20-37)29(22-11-15-26(36)16-12-22)19-38(2)34(33)28-8-4-6-23-5-3-7-27(30(23)28)32(34)40/h3-17,29H,18-20H2,1-2H3/b24-17+/t29-,33+,34+/m0/s1
InChIKeyCCYMOWJOOKIKEW-DDSOWETRSA-N
MW567.52 g/mol
LogP6.85
Rot. Bonds2

About 5''-(4-Chlorobenzylidene)-1',1''-dimethyl-3'-phenylacenaphthene-1-spiro-2'-pyrrolidine-3'-spiro-3''-pyridine-2,4''-dione

5''-(4-Chlorobenzylidene)-1',1''-dimethyl-3'-phenylacenaphthene-1-spiro-2'-pyrrolidine-3'-spiro-3''-pyridine-2,4''-dione (PubChem CID 139073940) has the molecular formula C34H28Cl2N2O2 and a molecular weight of 567.52 g/mol.

Molecular Properties

Compound Name5''-(4-Chlorobenzylidene)-1',1''-dimethyl-3'-phenylacenaphthene-1-spiro-2'-pyrrolidine-3'-spiro-3''-pyridine-2,4''-dione
PubChem CID139073940
Molecular FormulaC34H28Cl2N2O2
Molecular Weight567.52 g/mol
Exact Mass566.15
IUPAC Name—
SMILESCN1C/C(=C\c2ccc(Cl)cc2)C(=O)[C@@]2(C1)[C@H](c1ccc(Cl)cc1)CN(C)[C@]21C(=O)c2cccc3cccc1c23
InChIInChI=1S/C34H28Cl2N2O2/c1-37-18-24(17-21-9-13-25(35)14-10-21)31(39)33(20-37)29(22-11-15-26(36)16-12-22)19-38(2)34(33)28-8-4-6-23-5-3-7-27(30(23)28)32(34)40/h3-17,29H,18-20H2,1-2H3/b24-17+/t29-,33+,34+/m0/s1
InChIKeyCCYMOWJOOKIKEW-DDSOWETRSA-N
XLogP6.85
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.52
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5''-(4-Chlorobenzylidene)-1',1''-dimethyl-3'-phenylacenaphthene-1-spiro-2'-pyrrolidine-3'-spiro-3''-pyridine-2,4''-dione?
The IUPAC name of 5''-(4-Chlorobenzylidene)-1',1''-dimethyl-3'-phenylacenaphthene-1-spiro-2'-pyrrolidine-3'-spiro-3''-pyridine-2,4''-dione (CID 139073940) is not available.
What is the SMILES notation for 5''-(4-Chlorobenzylidene)-1',1''-dimethyl-3'-phenylacenaphthene-1-spiro-2'-pyrrolidine-3'-spiro-3''-pyridine-2,4''-dione?
The canonical SMILES for 5''-(4-Chlorobenzylidene)-1',1''-dimethyl-3'-phenylacenaphthene-1-spiro-2'-pyrrolidine-3'-spiro-3''-pyridine-2,4''-dione is CN1C/C(=C\c2ccc(Cl)cc2)C(=O)[C@@]2(C1)[C@H](c1ccc(Cl)cc1)CN(C)[C@]21C(=O)c2cccc3cccc1c23.
What is the InChIKey of 5''-(4-Chlorobenzylidene)-1',1''-dimethyl-3'-phenylacenaphthene-1-spiro-2'-pyrrolidine-3'-spiro-3''-pyridine-2,4''-dione?
The InChIKey is CCYMOWJOOKIKEW-DDSOWETRSA-N. The full InChI is InChI=1S/C34H28Cl2N2O2/c1-37-18-24(17-21-9-13-25(35)14-10-21)31(39)33(20-37)29(22-11-15-26(36)16-12-22)19-38(2)34(33)28-8-4-6-23-5-3-7-27(30(23)28)32(34)40/h3-17,29H,18-20H2,1-2H3/b24-17+/t29-,33+,34+/m0/s1.
What are the key properties of 5''-(4-Chlorobenzylidene)-1',1''-dimethyl-3'-phenylacenaphthene-1-spiro-2'-pyrrolidine-3'-spiro-3''-pyridine-2,4''-dione?
5''-(4-Chlorobenzylidene)-1',1''-dimethyl-3'-phenylacenaphthene-1-spiro-2'-pyrrolidine-3'-spiro-3''-pyridine-2,4''-dione has a molecular weight of 567.52 g/mol, XLogP of 6.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5''-(4-Chlorobenzylidene)-1',1''-dimethyl-3'-phenylacenaphthene-1-spiro-2'-pyrrolidine-3'-spiro-3''-pyridine-2,4''-dione is sourced from PubChem (CID 139073940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).