(E)-3-(1,3-benzodioxol-5-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one

C20H20O3 — CID 40521779

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one
SMILESCC(C)(C)c1ccc(C(=O)/C=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H20O3/c1-20(2,3)16-8-6-15(7-9-16)17(21)10-4-14-5-11-18-19(12-14)23-13-22-18/h4-12H,13H2,1-3H3/b10-4+
InChIKeyATTLJZSHCZSTNS-ONNFQVAWSA-N
MW308.38 g/mol
LogP4.61
Rot. Bonds3

About (E)-3-(1,3-benzodioxol-5-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one

(E)-3-(1,3-benzodioxol-5-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one (PubChem CID 40521779) has the molecular formula C20H20O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one
PubChem CID40521779
Molecular FormulaC20H20O3
Molecular Weight308.38 g/mol
Exact Mass308.14
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one
SMILESCC(C)(C)c1ccc(C(=O)/C=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H20O3/c1-20(2,3)16-8-6-15(7-9-16)17(21)10-4-14-5-11-18-19(12-14)23-13-22-18/h4-12H,13H2,1-3H3/b10-4+
InChIKeyATTLJZSHCZSTNS-ONNFQVAWSA-N
XLogP4.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one
CID 5345192
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one
CID 6157122
4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]benzonitrile
CID 10850129
(Z)-3-(1,3-benzodioxol-5-yl)-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 51665567
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one
CID 39384253
(Z)-4-(1,3-benzodioxol-5-yl)but-3-en-2-one
CID 5385558
(1,3-benzodioxol-5-ylmethylideneamino) 4-tert-butylbenzoate
CID 2728136
(E)-1-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)prop-2-en-1-one
CID 27113225
(E)-3-(1,3-benzodioxol-5-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10291089
1,3-benzodioxol-5-yl-(4-tert-butylphenyl)methanone
CID 43337774
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 8858391
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 4552324

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one (CID 40521779) is (E)-3-(1,3-benzodioxol-5-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one is CC(C)(C)c1ccc(C(=O)/C=C/c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one?
The InChIKey is ATTLJZSHCZSTNS-ONNFQVAWSA-N. The full InChI is InChI=1S/C20H20O3/c1-20(2,3)16-8-6-15(7-9-16)17(21)10-4-14-5-11-18-19(12-14)23-13-22-18/h4-12H,13H2,1-3H3/b10-4+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one?
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one has a molecular weight of 308.38 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one is sourced from PubChem (CID 40521779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).