(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

C32H40N2O4 — CID 172885175

IUPAC(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
SMILESCC(=O)C(/C=N/[C@H](c1c(C)cc(C)cc1C)[C@H](/N=C/C(C(C)=O)=C(\C)O)c1c(C)cc(C)cc1C)=C(/C)O
InChIInChI=1S/C32H40N2O4/c1-17-11-19(3)29(20(4)12-17)31(33-15-27(23(7)35)24(8)36)32(34-16-28(25(9)37)26(10)38)30-21(5)13-18(2)14-22(30)6/h11-16,31-32,35,37H,1-10H3/b27-23-,28-25-,33-15+,34-16+/t31-,32-/m1/s1
InChIKeyNVVFJJICFOXPPR-ZBBSODMVSA-N
MW516.68 g/mol
LogP7.30
Rot. Bonds9

About (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

(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 (PubChem CID 172885175) has the molecular formula C32H40N2O4 and a molecular weight of 516.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID172885175
Molecular FormulaC32H40N2O4
Molecular Weight516.68 g/mol
Exact Mass516.30
IUPAC Name(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
SMILESCC(=O)C(/C=N/[C@H](c1c(C)cc(C)cc1C)[C@H](/N=C/C(C(C)=O)=C(\C)O)c1c(C)cc(C)cc1C)=C(/C)O
InChIInChI=1S/C32H40N2O4/c1-17-11-19(3)29(20(4)12-17)31(33-15-27(23(7)35)24(8)36)32(34-16-28(25(9)37)26(10)38)30-21(5)13-18(2)14-22(30)6/h11-16,31-32,35,37H,1-10H3/b27-23-,28-25-,33-15+,34-16+/t31-,32-/m1/s1
InChIKeyNVVFJJICFOXPPR-ZBBSODMVSA-N
XLogP7.30
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.68
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

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
(E)-3-[[(1S,2S)-2-[[(E)-2-acetyl-3-hydroxybut-2-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-4-hydroxypent-3-en-2-one
CID 137328311
CID 16733724
CID 16733724
cobalt;3-hydroxy-2-[[2-[[3-hydroxy-2-(2,4,6-trimethylbenzoyl)but-2-enylidene]amino]-1,2-diphenylethyl]iminomethyl]-1-(2,4,6-trimethylphenyl)but-2-en-1-one
CID 146157585
cobalt(3+);hexafluoroantimony(1-);(Z)-2-[[(1R,2R)-2-[[(2Z)-2-[oxido-(2,4,6-trimethylphenyl)methylidene]-3-oxobutylidene]amino]-1,2-diphenylethyl]iminomethyl]-3-oxo-1-(2,4,6-trimethylphenyl)but-1-en-1-olate
CID 16689758
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
cyclopentyl 2-[[(1S,2S)-2-[(2-cyclopentyloxycarbonyl-3-oxobutylidene)amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]iminomethyl]-3-oxobutanoate
CID 101142995
(2R)-2-(2,4,6-trimethylphenyl)propanoic acid
CID 54026726
(Z)-3-hydroxy-2-(2,4,6-trimethylphenyl)but-2-enoic acid
CID 54716620
3-[[[(1S,2S)-2-[(2-acetyl-3-oxobut-1-enyl)amino]-1,2-bis(2,4,6-trimethylphenyl)ethyl]amino]methylidene]pentane-2,4-dione;cobalt
CID 11284567
2-acetamido-2-(2,4,6-trimethylphenyl)acetic acid
CID 63704772
(E)-3-(2,4,6-trimethylphenyl)but-2-enoic acid
CID 82048650

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)C(/C=N/[C@H](c1c(C)cc(C)cc1C)[C@H](/N=C/C(C(C)=O)=C(\C)O)c1c(C)cc(C)cc1C)=C(/C)O.
What is the InChIKey of (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?
The InChIKey is NVVFJJICFOXPPR-ZBBSODMVSA-N. The full InChI is InChI=1S/C32H40N2O4/c1-17-11-19(3)29(20(4)12-17)31(33-15-27(23(7)35)24(8)36)32(34-16-28(25(9)37)26(10)38)30-21(5)13-18(2)14-22(30)6/h11-16,31-32,35,37H,1-10H3/b27-23-,28-25-,33-15+,34-16+/t31-,32-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 516.68 g/mol, XLogP of 7.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 172885175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).