1,3-benzodioxol-5-yl-(4-tert-butylphenyl)methanone

C18H18O3 — CID 43337774

IUPAC1,3-benzodioxol-5-yl-(4-tert-butylphenyl)methanone
SMILESCC(C)(C)c1ccc(C(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H18O3/c1-18(2,3)14-7-4-12(5-8-14)17(19)13-6-9-15-16(10-13)21-11-20-15/h4-10H,11H2,1-3H3
InChIKeyGNDUTCUCFIAOJY-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.94
Rot. Bonds2

About 1,3-benzodioxol-5-yl-(4-tert-butylphenyl)methanone

1,3-benzodioxol-5-yl-(4-tert-butylphenyl)methanone (PubChem CID 43337774) has the molecular formula C18H18O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-(4-tert-butylphenyl)methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-(4-tert-butylphenyl)methanone
PubChem CID43337774
Molecular FormulaC18H18O3
Molecular Weight282.34 g/mol
Exact Mass282.13
IUPAC Name1,3-benzodioxol-5-yl-(4-tert-butylphenyl)methanone
SMILESCC(C)(C)c1ccc(C(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H18O3/c1-18(2,3)14-7-4-12(5-8-14)17(19)13-6-9-15-16(10-13)21-11-20-15/h4-10H,11H2,1-3H3
InChIKeyGNDUTCUCFIAOJY-UHFFFAOYSA-N
XLogP3.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1,3-benzodioxol-5-yl-[4-(dimethylamino)phenyl]methanone
CID 146006397
(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-tert-butylphenyl)-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 43160544
N-[4-(1,3-benzodioxole-5-carbonyl)phenyl]-N-methylformamide
CID 43162298
1,3-benzodioxol-5-yl-(4-ethoxyphenyl)methanone
CID 43338385
N-[3-(4-tert-butylbenzoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 100617026
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-tert-butylphenyl)prop-2-en-1-one
CID 40521779
N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
CID 673797
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883000
N-[(E)-(4-tert-butylphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6902013
1,3-benzodioxol-5-ylmethyl 4-tert-butylbenzoate
CID 7891886

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-(4-tert-butylphenyl)methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-(4-tert-butylphenyl)methanone (CID 43337774) is 1,3-benzodioxol-5-yl-(4-tert-butylphenyl)methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-(4-tert-butylphenyl)methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-(4-tert-butylphenyl)methanone is CC(C)(C)c1ccc(C(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 1,3-benzodioxol-5-yl-(4-tert-butylphenyl)methanone?
The InChIKey is GNDUTCUCFIAOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O3/c1-18(2,3)14-7-4-12(5-8-14)17(19)13-6-9-15-16(10-13)21-11-20-15/h4-10H,11H2,1-3H3.
What are the key properties of 1,3-benzodioxol-5-yl-(4-tert-butylphenyl)methanone?
1,3-benzodioxol-5-yl-(4-tert-butylphenyl)methanone has a molecular weight of 282.34 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-(4-tert-butylphenyl)methanone is sourced from PubChem (CID 43337774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).