ethyl 4-(2,4-dibutoxy-5-propan-2-ylphenyl)-4-hydroxy-2-oxobut-3-enoate

C23H34O6 — CID 173476371

IUPACethyl 4-(2,4-dibutoxy-5-propan-2-ylphenyl)-4-hydroxy-2-oxobut-3-enoate
SMILESCCCCOc1cc(OCCCC)c(C(C)C)cc1C(O)=CC(=O)C(=O)OCC
InChIInChI=1S/C23H34O6/c1-6-9-11-28-21-15-22(29-12-10-7-2)18(13-17(21)16(4)5)19(24)14-20(25)23(26)27-8-3/h13-16,24H,6-12H2,1-5H3
InChIKeyWBOKAXGWYKFCKZ-UHFFFAOYSA-N
MW406.52 g/mol
LogP5.20
Rot. Bonds13

About ethyl 4-(2,4-dibutoxy-5-propan-2-ylphenyl)-4-hydroxy-2-oxobut-3-enoate

ethyl 4-(2,4-dibutoxy-5-propan-2-ylphenyl)-4-hydroxy-2-oxobut-3-enoate (PubChem CID 173476371) has the molecular formula C23H34O6 and a molecular weight of 406.52 g/mol. Its IUPAC name is ethyl 4-(2,4-dibutoxy-5-propan-2-ylphenyl)-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Nameethyl 4-(2,4-dibutoxy-5-propan-2-ylphenyl)-4-hydroxy-2-oxobut-3-enoate
PubChem CID173476371
Molecular FormulaC23H34O6
Molecular Weight406.52 g/mol
Exact Mass406.24
IUPAC Nameethyl 4-(2,4-dibutoxy-5-propan-2-ylphenyl)-4-hydroxy-2-oxobut-3-enoate
SMILESCCCCOc1cc(OCCCC)c(C(C)C)cc1C(O)=CC(=O)C(=O)OCC
InChIInChI=1S/C23H34O6/c1-6-9-11-28-21-15-22(29-12-10-7-2)18(13-17(21)16(4)5)19(24)14-20(25)23(26)27-8-3/h13-16,24H,6-12H2,1-5H3
InChIKeyWBOKAXGWYKFCKZ-UHFFFAOYSA-N
XLogP5.20
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.52
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-4-(2,5-dimethylphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 13143849
ethyl 2-oxo-2-(3-propan-2-yl-4-propoxyphenyl)acetate
CID 82554095
4-ethoxy-2-methyl-5-propan-2-ylbenzamide
CID 82266051
diethyl 2,5-dibutoxybenzene-1,4-dicarboxylate
CID 639937
ethane;5-propan-2-yl-2,4-bis(prop-2-enoxy)benzoic acid
CID 143874720
methyl (Z)-4-(5-chloro-2-ethoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 28643126
methyl (Z)-4-(2,5-dimethyl-4-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82552291
ethyl (Z)-4-[3-[(Z)-4-ethoxy-1-hydroxy-3,4-dioxobut-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 11728153
ethyl 4-hydroxy-2-oxo-4-phenylbut-3-enoate
CID 3863165
methyl (Z)-4-(5-fluoro-2-propoxyphenyl)-4-hydroxy-2-oxobut-3-enoate
CID 82551401
ethyl 2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-2-oxoacetate
CID 95470469
4-(4-Chlorophenyl)-2-hydroxy-4-oxo-but-2-enoic acid ethyl ester lithium salt
CID 86594818

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2,4-dibutoxy-5-propan-2-ylphenyl)-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of ethyl 4-(2,4-dibutoxy-5-propan-2-ylphenyl)-4-hydroxy-2-oxobut-3-enoate (CID 173476371) is ethyl 4-(2,4-dibutoxy-5-propan-2-ylphenyl)-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for ethyl 4-(2,4-dibutoxy-5-propan-2-ylphenyl)-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for ethyl 4-(2,4-dibutoxy-5-propan-2-ylphenyl)-4-hydroxy-2-oxobut-3-enoate is CCCCOc1cc(OCCCC)c(C(C)C)cc1C(O)=CC(=O)C(=O)OCC.
What is the InChIKey of ethyl 4-(2,4-dibutoxy-5-propan-2-ylphenyl)-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is WBOKAXGWYKFCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O6/c1-6-9-11-28-21-15-22(29-12-10-7-2)18(13-17(21)16(4)5)19(24)14-20(25)23(26)27-8-3/h13-16,24H,6-12H2,1-5H3.
What are the key properties of ethyl 4-(2,4-dibutoxy-5-propan-2-ylphenyl)-4-hydroxy-2-oxobut-3-enoate?
ethyl 4-(2,4-dibutoxy-5-propan-2-ylphenyl)-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 406.52 g/mol, XLogP of 5.20, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,4-dibutoxy-5-propan-2-ylphenyl)-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 173476371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).