[5-[(Z)-2-formyl-3-methylbut-1-enyl]-2-methoxyphenyl] benzoate

C20H20O4 — CID 25160263

IUPAC[5-[(Z)-2-formyl-3-methylbut-1-enyl]-2-methoxyphenyl] benzoate
SMILESCOc1ccc(/C=C(\C=O)C(C)C)cc1OC(=O)c1ccccc1
InChIInChI=1S/C20H20O4/c1-14(2)17(13-21)11-15-9-10-18(23-3)19(12-15)24-20(22)16-7-5-4-6-8-16/h4-14H,1-3H3/b17-11+
InChIKeyODMAEDQWHNQLMR-GZTJUZNOSA-N
MW324.38 g/mol
LogP4.15
Rot. Bonds6

About [5-[(Z)-2-formyl-3-methylbut-1-enyl]-2-methoxyphenyl] benzoate

[5-[(Z)-2-formyl-3-methylbut-1-enyl]-2-methoxyphenyl] benzoate (PubChem CID 25160263) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is [5-[(Z)-2-formyl-3-methylbut-1-enyl]-2-methoxyphenyl] benzoate.

Molecular Properties

Compound Name[5-[(Z)-2-formyl-3-methylbut-1-enyl]-2-methoxyphenyl] benzoate
PubChem CID25160263
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name[5-[(Z)-2-formyl-3-methylbut-1-enyl]-2-methoxyphenyl] benzoate
SMILESCOc1ccc(/C=C(\C=O)C(C)C)cc1OC(=O)c1ccccc1
InChIInChI=1S/C20H20O4/c1-14(2)17(13-21)11-15-9-10-18(23-3)19(12-15)24-20(22)16-7-5-4-6-8-16/h4-14H,1-3H3/b17-11+
InChIKeyODMAEDQWHNQLMR-GZTJUZNOSA-N
XLogP4.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methoxy-3-propoxyphenyl)methylidene]-3-methylbutanal
CID 79335181
2-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methylbutanal
CID 79335307
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] benzoate
CID 19170622
[5-[(Z)-(carbamothioylhydrazinylidene)methyl]-2-methoxyphenyl] benzoate
CID 5416169
[4-[5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate
CID 68550288
[4-[(1E,4E)-5-(4-benzoyloxy-3-methoxyphenyl)-3-oxopenta-1,4-dienyl]-2-methoxyphenyl] benzoate
CID 24888798
(4-formyl-2,5-dimethoxyphenyl) benzoate
CID 71512769
(12,19-dibenzoyloxy-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl) benzoate
CID 100914359
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 39114305
(Z)-2-(4-ethylphenyl)-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-enoic acid
CID 83953907
[4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] benzoate
CID 171345656
(E)-3-[4-(4-hydroxybenzoyl)oxy-3-methoxyphenyl]-2-methylprop-2-enoic acid
CID 90113470

Frequently Asked Questions

What is the IUPAC name of [5-[(Z)-2-formyl-3-methylbut-1-enyl]-2-methoxyphenyl] benzoate?
The IUPAC name of [5-[(Z)-2-formyl-3-methylbut-1-enyl]-2-methoxyphenyl] benzoate (CID 25160263) is [5-[(Z)-2-formyl-3-methylbut-1-enyl]-2-methoxyphenyl] benzoate.
What is the SMILES notation for [5-[(Z)-2-formyl-3-methylbut-1-enyl]-2-methoxyphenyl] benzoate?
The canonical SMILES for [5-[(Z)-2-formyl-3-methylbut-1-enyl]-2-methoxyphenyl] benzoate is COc1ccc(/C=C(\C=O)C(C)C)cc1OC(=O)c1ccccc1.
What is the InChIKey of [5-[(Z)-2-formyl-3-methylbut-1-enyl]-2-methoxyphenyl] benzoate?
The InChIKey is ODMAEDQWHNQLMR-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H20O4/c1-14(2)17(13-21)11-15-9-10-18(23-3)19(12-15)24-20(22)16-7-5-4-6-8-16/h4-14H,1-3H3/b17-11+.
What are the key properties of [5-[(Z)-2-formyl-3-methylbut-1-enyl]-2-methoxyphenyl] benzoate?
[5-[(Z)-2-formyl-3-methylbut-1-enyl]-2-methoxyphenyl] benzoate has a molecular weight of 324.38 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(Z)-2-formyl-3-methylbut-1-enyl]-2-methoxyphenyl] benzoate is sourced from PubChem (CID 25160263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).