3-[[(1S,2S)-2-[(2-acetyl-3-oxobutylidene)amino]-1,2-bis(3,5-dimethylphenyl)ethyl]iminomethyl]pentane-2,4-dione

C30H36N2O4 — CID 101142992

IUPAC3-[[(1S,2S)-2-[(2-acetyl-3-oxobutylidene)amino]-1,2-bis(3,5-dimethylphenyl)ethyl]iminomethyl]pentane-2,4-dione
SMILESCC(=O)C(/C=N/[C@@H](c1cc(C)cc(C)c1)[C@@H](/N=C/C(C(C)=O)C(C)=O)c1cc(C)cc(C)c1)C(C)=O
InChIInChI=1S/C30H36N2O4/c1-17-9-18(2)12-25(11-17)29(31-15-27(21(5)33)22(6)34)30(26-13-19(3)10-20(4)14-26)32-16-28(23(7)35)24(8)36/h9-16,27-30H,1-8H3/b31-15+,32-16+/t29-,30-/m0/s1
InChIKeyITFXNBLEOSUKPP-CSTGVAOWSA-N
MW488.63 g/mol
LogP5.43
Rot. Bonds11

About 3-[[(1S,2S)-2-[(2-acetyl-3-oxobutylidene)amino]-1,2-bis(3,5-dimethylphenyl)ethyl]iminomethyl]pentane-2,4-dione

3-[[(1S,2S)-2-[(2-acetyl-3-oxobutylidene)amino]-1,2-bis(3,5-dimethylphenyl)ethyl]iminomethyl]pentane-2,4-dione (PubChem CID 101142992) has the molecular formula C30H36N2O4 and a molecular weight of 488.63 g/mol. Its IUPAC name is 3-[[(1S,2S)-2-[(2-acetyl-3-oxobutylidene)amino]-1,2-bis(3,5-dimethylphenyl)ethyl]iminomethyl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[[(1S,2S)-2-[(2-acetyl-3-oxobutylidene)amino]-1,2-bis(3,5-dimethylphenyl)ethyl]iminomethyl]pentane-2,4-dione
PubChem CID101142992
Molecular FormulaC30H36N2O4
Molecular Weight488.63 g/mol
Exact Mass488.27
IUPAC Name3-[[(1S,2S)-2-[(2-acetyl-3-oxobutylidene)amino]-1,2-bis(3,5-dimethylphenyl)ethyl]iminomethyl]pentane-2,4-dione
SMILESCC(=O)C(/C=N/[C@@H](c1cc(C)cc(C)c1)[C@@H](/N=C/C(C(C)=O)C(C)=O)c1cc(C)cc(C)c1)C(C)=O
InChIInChI=1S/C30H36N2O4/c1-17-9-18(2)12-25(11-17)29(31-15-27(21(5)33)22(6)34)30(26-13-19(3)10-20(4)14-26)32-16-28(23(7)35)24(8)36/h9-16,27-30H,1-8H3/b31-15+,32-16+/t29-,30-/m0/s1
InChIKeyITFXNBLEOSUKPP-CSTGVAOWSA-N
XLogP5.43
TPSA93.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[[(1S,2S)-2-[(2-acetyl-3-oxobutylidene)amino]-1,2-bis(3,5-dimethylphenyl)ethyl]iminomethyl]pentane-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,2S)-2-[(2-acetyl-3-oxobutylidene)amino]-1,2-bis(3,5-dimethylphenyl)ethyl]iminomethyl]pentane-2,4-dione?
The IUPAC name of 3-[[(1S,2S)-2-[(2-acetyl-3-oxobutylidene)amino]-1,2-bis(3,5-dimethylphenyl)ethyl]iminomethyl]pentane-2,4-dione (CID 101142992) is 3-[[(1S,2S)-2-[(2-acetyl-3-oxobutylidene)amino]-1,2-bis(3,5-dimethylphenyl)ethyl]iminomethyl]pentane-2,4-dione.
What is the SMILES notation for 3-[[(1S,2S)-2-[(2-acetyl-3-oxobutylidene)amino]-1,2-bis(3,5-dimethylphenyl)ethyl]iminomethyl]pentane-2,4-dione?
The canonical SMILES for 3-[[(1S,2S)-2-[(2-acetyl-3-oxobutylidene)amino]-1,2-bis(3,5-dimethylphenyl)ethyl]iminomethyl]pentane-2,4-dione is CC(=O)C(/C=N/[C@@H](c1cc(C)cc(C)c1)[C@@H](/N=C/C(C(C)=O)C(C)=O)c1cc(C)cc(C)c1)C(C)=O.
What is the InChIKey of 3-[[(1S,2S)-2-[(2-acetyl-3-oxobutylidene)amino]-1,2-bis(3,5-dimethylphenyl)ethyl]iminomethyl]pentane-2,4-dione?
The InChIKey is ITFXNBLEOSUKPP-CSTGVAOWSA-N. The full InChI is InChI=1S/C30H36N2O4/c1-17-9-18(2)12-25(11-17)29(31-15-27(21(5)33)22(6)34)30(26-13-19(3)10-20(4)14-26)32-16-28(23(7)35)24(8)36/h9-16,27-30H,1-8H3/b31-15+,32-16+/t29-,30-/m0/s1.
What are the key properties of 3-[[(1S,2S)-2-[(2-acetyl-3-oxobutylidene)amino]-1,2-bis(3,5-dimethylphenyl)ethyl]iminomethyl]pentane-2,4-dione?
3-[[(1S,2S)-2-[(2-acetyl-3-oxobutylidene)amino]-1,2-bis(3,5-dimethylphenyl)ethyl]iminomethyl]pentane-2,4-dione has a molecular weight of 488.63 g/mol, XLogP of 5.43, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,2S)-2-[(2-acetyl-3-oxobutylidene)amino]-1,2-bis(3,5-dimethylphenyl)ethyl]iminomethyl]pentane-2,4-dione is sourced from PubChem (CID 101142992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).