1-(1,3-benzodioxol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione

C18H16O5 — CID 90354573

IUPAC1-(1,3-benzodioxol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione
SMILESCOc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H16O5/c1-21-16-5-3-2-4-13(16)15(20)8-7-14(19)12-6-9-17-18(10-12)23-11-22-17/h2-6,9-10H,7-8,11H2,1H3
InChIKeyMFVMYBRIQNOXMA-UHFFFAOYSA-N
MW312.32 g/mol
LogP3.27
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione

1-(1,3-benzodioxol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione (PubChem CID 90354573) has the molecular formula C18H16O5 and a molecular weight of 312.32 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione
PubChem CID90354573
Molecular FormulaC18H16O5
Molecular Weight312.32 g/mol
Exact Mass312.10
IUPAC Name1-(1,3-benzodioxol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione
SMILESCOc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H16O5/c1-21-16-5-3-2-4-13(16)15(20)8-7-14(19)12-6-9-17-18(10-12)23-11-22-17/h2-6,9-10H,7-8,11H2,1H3
InChIKeyMFVMYBRIQNOXMA-UHFFFAOYSA-N
XLogP3.27
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)-4-[2-(hydroxymethyl)phenyl]butane-1,4-dione;ethane
CID 144689380
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-[(2-methoxybenzoyl)amino]propanoate
CID 7827570
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 17425090
1-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 13263263
N'-[4-(2-methoxy-5-methylphenyl)-4-oxobutanoyl]-1,3-benzodioxole-5-carbohydrazide
CID 18106344
1-(1,3-benzoxazol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione;ethane
CID 144689456
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyphenoxy)ethanone
CID 7834366
4-(1,3-benzodioxol-5-yl)-4-oxobutanethioamide
CID 82083843
1-(1,3-benzodioxol-5-yl)-3-(2-phenylmethoxyphenyl)propan-1-one
CID 122366493
N-[2-[4-(2-methoxybenzoyl)piperazin-1-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 41133523
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 2637857
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl] 2-[(2-methoxybenzoyl)amino]acetate
CID 8841789

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione (CID 90354573) is 1-(1,3-benzodioxol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione is COc1ccccc1C(=O)CCC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione?
The InChIKey is MFVMYBRIQNOXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O5/c1-21-16-5-3-2-4-13(16)15(20)8-7-14(19)12-6-9-17-18(10-12)23-11-22-17/h2-6,9-10H,7-8,11H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione?
1-(1,3-benzodioxol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione has a molecular weight of 312.32 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-4-(2-methoxyphenyl)butane-1,4-dione is sourced from PubChem (CID 90354573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).