4-(2,4-dimethoxy-5-methylphenyl)-4-hydroxy-3-[[(3R)-2-methylpentan-3-yl]iminomethyl]but-3-en-2-one

C20H29NO4 — CID 153125397

IUPAC4-(2,4-dimethoxy-5-methylphenyl)-4-hydroxy-3-[[(3R)-2-methylpentan-3-yl]iminomethyl]but-3-en-2-one
SMILESCC[C@@H](/N=C/C(C(C)=O)=C(O)c1cc(C)c(OC)cc1OC)C(C)C
InChIInChI=1S/C20H29NO4/c1-8-17(12(2)3)21-11-16(14(5)22)20(23)15-9-13(4)18(24-6)10-19(15)25-7/h9-12,17,23H,8H2,1-7H3/b20-16?,21-11+/t17-/m1/s1
InChIKeyMQOIJALHSUGAPH-OROFPDDZSA-N
MW347.46 g/mol
LogP4.38
Rot. Bonds8

About 4-(2,4-dimethoxy-5-methylphenyl)-4-hydroxy-3-[[(3R)-2-methylpentan-3-yl]iminomethyl]but-3-en-2-one

4-(2,4-dimethoxy-5-methylphenyl)-4-hydroxy-3-[[(3R)-2-methylpentan-3-yl]iminomethyl]but-3-en-2-one (PubChem CID 153125397) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is 4-(2,4-dimethoxy-5-methylphenyl)-4-hydroxy-3-[[(3R)-2-methylpentan-3-yl]iminomethyl]but-3-en-2-one.

Molecular Properties

Compound Name4-(2,4-dimethoxy-5-methylphenyl)-4-hydroxy-3-[[(3R)-2-methylpentan-3-yl]iminomethyl]but-3-en-2-one
PubChem CID153125397
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Name4-(2,4-dimethoxy-5-methylphenyl)-4-hydroxy-3-[[(3R)-2-methylpentan-3-yl]iminomethyl]but-3-en-2-one
SMILESCC[C@@H](/N=C/C(C(C)=O)=C(O)c1cc(C)c(OC)cc1OC)C(C)C
InChIInChI=1S/C20H29NO4/c1-8-17(12(2)3)21-11-16(14(5)22)20(23)15-9-13(4)18(24-6)10-19(15)25-7/h9-12,17,23H,8H2,1-7H3/b20-16?,21-11+/t17-/m1/s1
InChIKeyMQOIJALHSUGAPH-OROFPDDZSA-N
XLogP4.38
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

1-(2,4-dimethoxy-5-methylphenyl)-2-[[[(3R)-2-methylpentan-3-yl]amino]methylidene]butane-1,3-dione
CID 70948197
(2E)-1-(2,4-dimethoxy-5-methylphenyl)-2-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methylidene]butane-1,3-dione
CID 58019116
ethyl (Z)-3-[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxyphenyl]-3-hydroxy-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]prop-2-enoate
CID 135974833
N,N-diethyl-2,4-dimethoxy-5-methylbenzamide;2,4-dimethoxy-5-methylbenzoic acid
CID 158871695
2,4-dimethoxy-5-methylbenzaldehyde;2,4-dimethoxy-5-methylbenzoic acid
CID 162265472
2-(ethylamino)-1-(4-methoxy-2,5-dimethylphenyl)butan-1-one
CID 112512495
2-[[2-(4-methoxy-2,5-dimethylphenyl)-2-oxoethyl]amino]propanoic acid
CID 112513634
ethane;4-methoxy-2,5-dimethylbenzoic acid
CID 145075043
4-(4-methoxy-2,5-dimethylphenyl)-4-oxo-3-(propylamino)butanoic acid
CID 82350041
4-amino-1-(2-methoxy-4,5-dimethylphenyl)-2-methylbutan-1-one
CID 116915986
ethyl (Z)-3-(2,5-dimethoxyphenyl)-3-hydroxy-2-[(2,4,6-trimethylphenyl)iminomethyl]prop-2-enoate
CID 166436997
1-(2,4-dimethoxy-5-methylphenyl)propan-2-one
CID 24721213

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethoxy-5-methylphenyl)-4-hydroxy-3-[[(3R)-2-methylpentan-3-yl]iminomethyl]but-3-en-2-one?
The IUPAC name of 4-(2,4-dimethoxy-5-methylphenyl)-4-hydroxy-3-[[(3R)-2-methylpentan-3-yl]iminomethyl]but-3-en-2-one (CID 153125397) is 4-(2,4-dimethoxy-5-methylphenyl)-4-hydroxy-3-[[(3R)-2-methylpentan-3-yl]iminomethyl]but-3-en-2-one.
What is the SMILES notation for 4-(2,4-dimethoxy-5-methylphenyl)-4-hydroxy-3-[[(3R)-2-methylpentan-3-yl]iminomethyl]but-3-en-2-one?
The canonical SMILES for 4-(2,4-dimethoxy-5-methylphenyl)-4-hydroxy-3-[[(3R)-2-methylpentan-3-yl]iminomethyl]but-3-en-2-one is CC[C@@H](/N=C/C(C(C)=O)=C(O)c1cc(C)c(OC)cc1OC)C(C)C.
What is the InChIKey of 4-(2,4-dimethoxy-5-methylphenyl)-4-hydroxy-3-[[(3R)-2-methylpentan-3-yl]iminomethyl]but-3-en-2-one?
The InChIKey is MQOIJALHSUGAPH-OROFPDDZSA-N. The full InChI is InChI=1S/C20H29NO4/c1-8-17(12(2)3)21-11-16(14(5)22)20(23)15-9-13(4)18(24-6)10-19(15)25-7/h9-12,17,23H,8H2,1-7H3/b20-16?,21-11+/t17-/m1/s1.
What are the key properties of 4-(2,4-dimethoxy-5-methylphenyl)-4-hydroxy-3-[[(3R)-2-methylpentan-3-yl]iminomethyl]but-3-en-2-one?
4-(2,4-dimethoxy-5-methylphenyl)-4-hydroxy-3-[[(3R)-2-methylpentan-3-yl]iminomethyl]but-3-en-2-one has a molecular weight of 347.46 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethoxy-5-methylphenyl)-4-hydroxy-3-[[(3R)-2-methylpentan-3-yl]iminomethyl]but-3-en-2-one is sourced from PubChem (CID 153125397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).