3-[[2-[(2-acetyl-3-oxobutylidene)amino]-1-(2,4,5-trimethylphenyl)-2-(2,4,6-trimethylphenyl)ethyl]iminomethyl]pentane-2,4-dione

C32H40N2O4 — CID 90976106

IUPAC3-[[2-[(2-acetyl-3-oxobutylidene)amino]-1-(2,4,5-trimethylphenyl)-2-(2,4,6-trimethylphenyl)ethyl]iminomethyl]pentane-2,4-dione
SMILESCC(=O)C(/C=N/C(c1cc(C)c(C)cc1C)C(/N=C/C(C(C)=O)C(C)=O)c1c(C)cc(C)cc1C)C(C)=O
InChIInChI=1S/C32H40N2O4/c1-17-11-21(5)30(22(6)12-17)32(34-16-29(25(9)37)26(10)38)31(33-15-28(23(7)35)24(8)36)27-14-19(3)18(2)13-20(27)4/h11-16,28-29,31-32H,1-10H3/b33-15+,34-16+
InChIKeyVJTVFSMDHXAMRQ-KXJQYHRCSA-N
MW516.68 g/mol
LogP6.05
Rot. Bonds11

About 3-[[2-[(2-acetyl-3-oxobutylidene)amino]-1-(2,4,5-trimethylphenyl)-2-(2,4,6-trimethylphenyl)ethyl]iminomethyl]pentane-2,4-dione

3-[[2-[(2-acetyl-3-oxobutylidene)amino]-1-(2,4,5-trimethylphenyl)-2-(2,4,6-trimethylphenyl)ethyl]iminomethyl]pentane-2,4-dione (PubChem CID 90976106) has the molecular formula C32H40N2O4 and a molecular weight of 516.68 g/mol. Its IUPAC name is 3-[[2-[(2-acetyl-3-oxobutylidene)amino]-1-(2,4,5-trimethylphenyl)-2-(2,4,6-trimethylphenyl)ethyl]iminomethyl]pentane-2,4-dione.

Molecular Properties

Compound Name3-[[2-[(2-acetyl-3-oxobutylidene)amino]-1-(2,4,5-trimethylphenyl)-2-(2,4,6-trimethylphenyl)ethyl]iminomethyl]pentane-2,4-dione
PubChem CID90976106
Molecular FormulaC32H40N2O4
Molecular Weight516.68 g/mol
Exact Mass516.30
IUPAC Name3-[[2-[(2-acetyl-3-oxobutylidene)amino]-1-(2,4,5-trimethylphenyl)-2-(2,4,6-trimethylphenyl)ethyl]iminomethyl]pentane-2,4-dione
SMILESCC(=O)C(/C=N/C(c1cc(C)c(C)cc1C)C(/N=C/C(C(C)=O)C(C)=O)c1c(C)cc(C)cc1C)C(C)=O
InChIInChI=1S/C32H40N2O4/c1-17-11-21(5)30(22(6)12-17)32(34-16-29(25(9)37)26(10)38)31(33-15-28(23(7)35)24(8)36)27-14-19(3)18(2)13-20(27)4/h11-16,28-29,31-32H,1-10H3/b33-15+,34-16+
InChIKeyVJTVFSMDHXAMRQ-KXJQYHRCSA-N
XLogP6.05
TPSA93.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.68
LogP ≤ 56.05
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'}

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Related Compounds

cyclopentyl 2-[[(1S,2S)-2-[(2-cyclopentyloxycarbonyl-3-oxobutylidene)amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-oxobutanoate
CID 101142995
3-[[(1S,2S)-2-[(2-acetyl-3-oxobutylidene)amino]-1,2-bis(3,5-dimethylphenyl)ethyl]iminomethyl]pentane-2,4-dione
CID 101142992
2-[[2-[[3-oxo-2-(2,4,6-trimethylbenzoyl)butylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)butane-1,3-dione
CID 18915759
(Z)-3-[[(1R,2R)-2-[[(Z)-2-acetyl-3-hydroxybut-2-enylidene]amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-4-hydroxypent-3-en-2-one
CID 172885175
ethyl (Z)-2-[[(1R,2R)-2-[[(E)-2-ethoxycarbonyl-3-hydroxybut-2-enylidene]amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-hydroxybut-2-enoate
CID 177404582
3-(2-fluoro-4,6-dimethylphenyl)pentane-2,4-dione
CID 58964845
(2R)-2-(2,4,6-trimethylphenyl)propanoic acid
CID 54026726
N-methyl-1-(2,4,5-trimethylphenyl)-1-(2,4,6-trimethylphenyl)methanamine
CID 104990389
2-(2-fluoro-4,6-dimethylphenyl)propanoic acid
CID 84773931
2-acetamido-2-(2,4,6-trimethylphenyl)acetic acid
CID 63704772
CID 56621266
CID 56621266
CID 16733724
CID 16733724

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-acetyl-3-oxobutylidene)amino]-1-(2,4,5-trimethylphenyl)-2-(2,4,6-trimethylphenyl)ethyl]iminomethyl]pentane-2,4-dione?
The IUPAC name of 3-[[2-[(2-acetyl-3-oxobutylidene)amino]-1-(2,4,5-trimethylphenyl)-2-(2,4,6-trimethylphenyl)ethyl]iminomethyl]pentane-2,4-dione (CID 90976106) is 3-[[2-[(2-acetyl-3-oxobutylidene)amino]-1-(2,4,5-trimethylphenyl)-2-(2,4,6-trimethylphenyl)ethyl]iminomethyl]pentane-2,4-dione.
What is the SMILES notation for 3-[[2-[(2-acetyl-3-oxobutylidene)amino]-1-(2,4,5-trimethylphenyl)-2-(2,4,6-trimethylphenyl)ethyl]iminomethyl]pentane-2,4-dione?
The canonical SMILES for 3-[[2-[(2-acetyl-3-oxobutylidene)amino]-1-(2,4,5-trimethylphenyl)-2-(2,4,6-trimethylphenyl)ethyl]iminomethyl]pentane-2,4-dione is CC(=O)C(/C=N/C(c1cc(C)c(C)cc1C)C(/N=C/C(C(C)=O)C(C)=O)c1c(C)cc(C)cc1C)C(C)=O.
What is the InChIKey of 3-[[2-[(2-acetyl-3-oxobutylidene)amino]-1-(2,4,5-trimethylphenyl)-2-(2,4,6-trimethylphenyl)ethyl]iminomethyl]pentane-2,4-dione?
The InChIKey is VJTVFSMDHXAMRQ-KXJQYHRCSA-N. The full InChI is InChI=1S/C32H40N2O4/c1-17-11-21(5)30(22(6)12-17)32(34-16-29(25(9)37)26(10)38)31(33-15-28(23(7)35)24(8)36)27-14-19(3)18(2)13-20(27)4/h11-16,28-29,31-32H,1-10H3/b33-15+,34-16+.
What are the key properties of 3-[[2-[(2-acetyl-3-oxobutylidene)amino]-1-(2,4,5-trimethylphenyl)-2-(2,4,6-trimethylphenyl)ethyl]iminomethyl]pentane-2,4-dione?
3-[[2-[(2-acetyl-3-oxobutylidene)amino]-1-(2,4,5-trimethylphenyl)-2-(2,4,6-trimethylphenyl)ethyl]iminomethyl]pentane-2,4-dione has a molecular weight of 516.68 g/mol, XLogP of 6.05, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-acetyl-3-oxobutylidene)amino]-1-(2,4,5-trimethylphenyl)-2-(2,4,6-trimethylphenyl)ethyl]iminomethyl]pentane-2,4-dione is sourced from PubChem (CID 90976106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).