[4-[(Z)-1-ethenoxyprop-1-enyl]-2,6-dimethoxyphenyl] benzoate

C20H20O5 — CID 138636350

IUPAC[4-[(Z)-1-ethenoxyprop-1-enyl]-2,6-dimethoxyphenyl] benzoate
SMILESC=CO/C(=C\C)c1cc(OC)c(OC(=O)c2ccccc2)c(OC)c1
InChIInChI=1S/C20H20O5/c1-5-16(24-6-2)15-12-17(22-3)19(18(13-15)23-4)25-20(21)14-10-8-7-9-11-14/h5-13H,2H2,1,3-4H3/b16-5-
InChIKeyBNKXQAARVJFVAK-BNCCVWRVSA-N
MW340.38 g/mol
LogP4.44
Rot. Bonds7

About [4-[(Z)-1-ethenoxyprop-1-enyl]-2,6-dimethoxyphenyl] benzoate

[4-[(Z)-1-ethenoxyprop-1-enyl]-2,6-dimethoxyphenyl] benzoate (PubChem CID 138636350) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is [4-[(Z)-1-ethenoxyprop-1-enyl]-2,6-dimethoxyphenyl] benzoate.

Molecular Properties

Compound Name[4-[(Z)-1-ethenoxyprop-1-enyl]-2,6-dimethoxyphenyl] benzoate
PubChem CID138636350
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Name[4-[(Z)-1-ethenoxyprop-1-enyl]-2,6-dimethoxyphenyl] benzoate
SMILESC=CO/C(=C\C)c1cc(OC)c(OC(=O)c2ccccc2)c(OC)c1
InChIInChI=1S/C20H20O5/c1-5-16(24-6-2)15-12-17(22-3)19(18(13-15)23-4)25-20(21)14-10-8-7-9-11-14/h5-13H,2H2,1,3-4H3/b16-5-
InChIKeyBNKXQAARVJFVAK-BNCCVWRVSA-N
XLogP4.44
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-dibenzoyloxy-5-methoxybenzoic acid
CID 90121898
[4-[2-(3,4-dimethoxyphenyl)ethyl]-2,6-dimethoxyphenyl] benzoate
CID 171345656
ethenyl benzoate
CID 158178912
(2-benzoyl-4,6-dimethoxyphenyl) benzoate
CID 141250031
[4-(furan-2-yl)-2,6-dimethoxyphenyl] benzoate
CID 58431996
CID 69279397
CID 69279397
[4-[2-(2,6-dimethoxyphenoxy)-3-hydroxypropanoyl]-2,6-dimethoxyphenyl] benzoate
CID 100998359
ethenyl benzoate;2-methylprop-1-ene
CID 174957134
(3,4-dimethoxy-5-methylphenyl) benzoate
CID 71511932
(2-acetyl-3-iodo-5,6-dimethoxyphenyl) benzoate
CID 102303506
(4-benzoylphenyl) 3,4,5-trimethoxybenzoate
CID 2678942
(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

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-1-ethenoxyprop-1-enyl]-2,6-dimethoxyphenyl] benzoate?
The IUPAC name of [4-[(Z)-1-ethenoxyprop-1-enyl]-2,6-dimethoxyphenyl] benzoate (CID 138636350) is [4-[(Z)-1-ethenoxyprop-1-enyl]-2,6-dimethoxyphenyl] benzoate.
What is the SMILES notation for [4-[(Z)-1-ethenoxyprop-1-enyl]-2,6-dimethoxyphenyl] benzoate?
The canonical SMILES for [4-[(Z)-1-ethenoxyprop-1-enyl]-2,6-dimethoxyphenyl] benzoate is C=CO/C(=C\C)c1cc(OC)c(OC(=O)c2ccccc2)c(OC)c1.
What is the InChIKey of [4-[(Z)-1-ethenoxyprop-1-enyl]-2,6-dimethoxyphenyl] benzoate?
The InChIKey is BNKXQAARVJFVAK-BNCCVWRVSA-N. The full InChI is InChI=1S/C20H20O5/c1-5-16(24-6-2)15-12-17(22-3)19(18(13-15)23-4)25-20(21)14-10-8-7-9-11-14/h5-13H,2H2,1,3-4H3/b16-5-.
What are the key properties of [4-[(Z)-1-ethenoxyprop-1-enyl]-2,6-dimethoxyphenyl] benzoate?
[4-[(Z)-1-ethenoxyprop-1-enyl]-2,6-dimethoxyphenyl] benzoate has a molecular weight of 340.38 g/mol, XLogP of 4.44, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-1-ethenoxyprop-1-enyl]-2,6-dimethoxyphenyl] benzoate is sourced from PubChem (CID 138636350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).