1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione

C19H18O4 — CID 90354493

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione
SMILESCc1cccc(C(=O)CCC(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C19H18O4/c1-13-3-2-4-14(11-13)16(20)6-7-17(21)15-5-8-18-19(12-15)23-10-9-22-18/h2-5,8,11-12H,6-7,9-10H2,1H3
InChIKeyJUYSOJPISHRHEQ-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.61
Rot. Bonds5

About 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione (PubChem CID 90354493) has the molecular formula C19H18O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione
PubChem CID90354493
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione
SMILESCc1cccc(C(=O)CCC(=O)c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C19H18O4/c1-13-3-2-4-14(11-13)16(20)6-7-17(21)15-5-8-18-19(12-15)23-10-9-22-18/h2-5,8,11-12H,6-7,9-10H2,1H3
InChIKeyJUYSOJPISHRHEQ-UHFFFAOYSA-N
XLogP3.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-5-yl)-4-(3-methylphenyl)butane-1,4-dione
CID 90363738
1-(3-methylphenyl)-4-(6-nitroso-2,3-dihydro-1,4-benzodioxin-7-yl)butane-1,4-dione
CID 163555904
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-methylphenyl)-5-oxopentanamide
CID 110344578
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 4102149
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 47005588
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethyl-N-(3-methylphenyl)-5-oxopentanamide
CID 110344639
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-one
CID 62789419
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,5-dimethylphenyl)ethanone
CID 62538671
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 7853429
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)butan-1-one
CID 12538037
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N,N-dipropylbutanamide
CID 110344425
4-(3-methylphenyl)-4-oxobutanoic acid
CID 2760002

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione (CID 90354493) is 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione is Cc1cccc(C(=O)CCC(=O)c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione?
The InChIKey is JUYSOJPISHRHEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O4/c1-13-3-2-4-14(11-13)16(20)6-7-17(21)15-5-8-18-19(12-15)23-10-9-22-18/h2-5,8,11-12H,6-7,9-10H2,1H3.
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione?
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione has a molecular weight of 310.35 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione is sourced from PubChem (CID 90354493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).