5-chloro-8-(3,4-dimethoxyphenyl)-6,7-dimethylbenzo[f][1,3]benzodioxole

C21H19ClO4 — CID 11440150

IUPAC5-chloro-8-(3,4-dimethoxyphenyl)-6,7-dimethylbenzo[f][1,3]benzodioxole
SMILESCOc1ccc(-c2c(C)c(C)c(Cl)c3cc4c(cc23)OCO4)cc1OC
InChIInChI=1S/C21H19ClO4/c1-11-12(2)21(22)15-9-19-18(25-10-26-19)8-14(15)20(11)13-5-6-16(23-3)17(7-13)24-4/h5-9H,10H2,1-4H3
InChIKeyIAENBYHNNMOGNE-UHFFFAOYSA-N
MW370.83 g/mol
LogP5.52
Rot. Bonds3

About 5-chloro-8-(3,4-dimethoxyphenyl)-6,7-dimethylbenzo[f][1,3]benzodioxole

5-chloro-8-(3,4-dimethoxyphenyl)-6,7-dimethylbenzo[f][1,3]benzodioxole (PubChem CID 11440150) has the molecular formula C21H19ClO4 and a molecular weight of 370.83 g/mol. Its IUPAC name is 5-chloro-8-(3,4-dimethoxyphenyl)-6,7-dimethylbenzo[f][1,3]benzodioxole.

Molecular Properties

Compound Name5-chloro-8-(3,4-dimethoxyphenyl)-6,7-dimethylbenzo[f][1,3]benzodioxole
PubChem CID11440150
Molecular FormulaC21H19ClO4
Molecular Weight370.83 g/mol
Exact Mass370.10
IUPAC Name5-chloro-8-(3,4-dimethoxyphenyl)-6,7-dimethylbenzo[f][1,3]benzodioxole
SMILESCOc1ccc(-c2c(C)c(C)c(Cl)c3cc4c(cc23)OCO4)cc1OC
InChIInChI=1S/C21H19ClO4/c1-11-12(2)21(22)15-9-19-18(25-10-26-19)8-14(15)20(11)13-5-6-16(23-3)17(7-13)24-4/h5-9H,10H2,1-4H3
InChIKeyIAENBYHNNMOGNE-UHFFFAOYSA-N
XLogP5.52
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.83
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(6,7-dimethoxy-2,3-dimethylnaphthalen-1-yl)-1,3-benzodioxole
CID 71340713
5-(3,4-dimethoxyphenyl)-9-methoxy-[1]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 162850692
5-(3,4-dimethoxyphenyl)-[1,3]benzodioxolo[6,5-f]isoindole-6,8-dione
CID 139827013
6,8-dichloro-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one
CID 1267930
8-(3,4-dimethoxyphenyl)-7-methoxycarbonyl-5-(methoxymethoxy)benzo[f][1,3]benzodioxole-6-carboxylic acid
CID 19688728
5-(3,4-dimethoxyphenyl)-7-(pyridin-4-ylmethyl)-[1,3]benzodioxolo[6,5-f]isoindole-6,8-dione
CID 139827057
3-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-1-methylisoquinoline
CID 23296085
3-chloro-2-(3,4-dimethoxyphenyl)-4-methylfuran
CID 101459550
5-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole
CID 170459548
9,10-bis(4-chlorophenyl)-2,3,6,7-tetramethoxyanthracene
CID 56602037
N-(1,3-benzodioxol-5-yl)-5-(3,4-dimethoxyphenyl)-N-methylpyridin-3-amine
CID 68948577
4-(1,3-benzodioxol-5-yl)-6-(3,4-dimethoxyphenyl)-1H-pyridin-2-one
CID 44545014

Frequently Asked Questions

What is the IUPAC name of 5-chloro-8-(3,4-dimethoxyphenyl)-6,7-dimethylbenzo[f][1,3]benzodioxole?
The IUPAC name of 5-chloro-8-(3,4-dimethoxyphenyl)-6,7-dimethylbenzo[f][1,3]benzodioxole (CID 11440150) is 5-chloro-8-(3,4-dimethoxyphenyl)-6,7-dimethylbenzo[f][1,3]benzodioxole.
What is the SMILES notation for 5-chloro-8-(3,4-dimethoxyphenyl)-6,7-dimethylbenzo[f][1,3]benzodioxole?
The canonical SMILES for 5-chloro-8-(3,4-dimethoxyphenyl)-6,7-dimethylbenzo[f][1,3]benzodioxole is COc1ccc(-c2c(C)c(C)c(Cl)c3cc4c(cc23)OCO4)cc1OC.
What is the InChIKey of 5-chloro-8-(3,4-dimethoxyphenyl)-6,7-dimethylbenzo[f][1,3]benzodioxole?
The InChIKey is IAENBYHNNMOGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClO4/c1-11-12(2)21(22)15-9-19-18(25-10-26-19)8-14(15)20(11)13-5-6-16(23-3)17(7-13)24-4/h5-9H,10H2,1-4H3.
What are the key properties of 5-chloro-8-(3,4-dimethoxyphenyl)-6,7-dimethylbenzo[f][1,3]benzodioxole?
5-chloro-8-(3,4-dimethoxyphenyl)-6,7-dimethylbenzo[f][1,3]benzodioxole has a molecular weight of 370.83 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-8-(3,4-dimethoxyphenyl)-6,7-dimethylbenzo[f][1,3]benzodioxole is sourced from PubChem (CID 11440150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).