[4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 1,3-benzodioxole-5-carboxylate

C25H20O6 — CID 3552589

IUPAC[4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 1,3-benzodioxole-5-carboxylate
SMILESCCOc1ccc(C=CC(=O)c2ccc(OC(=O)c3ccc4c(c3)OCO4)cc2)cc1
InChIInChI=1S/C25H20O6/c1-2-28-20-9-3-17(4-10-20)5-13-22(26)18-6-11-21(12-7-18)31-25(27)19-8-14-23-24(15-19)30-16-29-23/h3-15H,2,16H2,1H3
InChIKeyWGTGRDVZABODMW-UHFFFAOYSA-N
MW416.43 g/mol
LogP4.93
Rot. Bonds7

About [4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 1,3-benzodioxole-5-carboxylate

[4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 3552589) has the molecular formula C25H20O6 and a molecular weight of 416.43 g/mol. Its IUPAC name is [4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 1,3-benzodioxole-5-carboxylate
PubChem CID3552589
Molecular FormulaC25H20O6
Molecular Weight416.43 g/mol
Exact Mass416.13
IUPAC Name[4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 1,3-benzodioxole-5-carboxylate
SMILESCCOc1ccc(C=CC(=O)c2ccc(OC(=O)c3ccc4c(c3)OCO4)cc2)cc1
InChIInChI=1S/C25H20O6/c1-2-28-20-9-3-17(4-10-20)5-13-22(26)18-6-11-21(12-7-18)31-25(27)19-8-14-23-24(15-19)30-16-29-23/h3-15H,2,16H2,1H3
InChIKeyWGTGRDVZABODMW-UHFFFAOYSA-N
XLogP4.93
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(1,3-benzodioxol-5-yl)-3-(4-butoxyphenyl)prop-2-en-1-one
CID 17370249
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 7706455
[4-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 6125159
ethyl 4-[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzoate
CID 90707946
[4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 4-methoxybenzoate
CID 3529372
1,3-benzodioxol-5-yl-(4-ethoxyphenyl)methanone
CID 43338385
(Z)-3-(4-ethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 92913105
3-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 2880876
3-(4-bromophenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 2880500
[4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]phenyl] (E)-3-(4-ethoxyphenyl)prop-2-enoate
CID 177461738
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one
CID 6157122
(Z)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one
CID 5345192

Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 1,3-benzodioxole-5-carboxylate (CID 3552589) is [4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 1,3-benzodioxole-5-carboxylate is CCOc1ccc(C=CC(=O)c2ccc(OC(=O)c3ccc4c(c3)OCO4)cc2)cc1.
What is the InChIKey of [4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is WGTGRDVZABODMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20O6/c1-2-28-20-9-3-17(4-10-20)5-13-22(26)18-6-11-21(12-7-18)31-25(27)19-8-14-23-24(15-19)30-16-29-23/h3-15H,2,16H2,1H3.
What are the key properties of [4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 1,3-benzodioxole-5-carboxylate?
[4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 416.43 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-ethoxyphenyl)prop-2-enoyl]phenyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 3552589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).