(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methylfuran-3-yl)methanone

C16H16O4 — CID 114819642

IUPAC(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methylfuran-3-yl)methanone
SMILESCc1cc(C(=O)c2ccc3c(c2)OCC(C)CO3)co1
InChIInChI=1S/C16H16O4/c1-10-7-19-14-4-3-12(6-15(14)20-8-10)16(17)13-5-11(2)18-9-13/h3-6,9-10H,7-8H2,1-2H3
InChIKeyTULRFJFPXBEALL-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.23
Rot. Bonds2

About (3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methylfuran-3-yl)methanone

(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methylfuran-3-yl)methanone (PubChem CID 114819642) has the molecular formula C16H16O4 and a molecular weight of 272.30 g/mol. Its IUPAC name is (3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methylfuran-3-yl)methanone.

Molecular Properties

Compound Name(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methylfuran-3-yl)methanone
PubChem CID114819642
Molecular FormulaC16H16O4
Molecular Weight272.30 g/mol
Exact Mass272.10
IUPAC Name(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methylfuran-3-yl)methanone
SMILESCc1cc(C(=O)c2ccc3c(c2)OCC(C)CO3)co1
InChIInChI=1S/C16H16O4/c1-10-7-19-14-4-3-12(6-15(14)20-8-10)16(17)13-5-11(2)18-9-13/h3-6,9-10H,7-8H2,1-2H3
InChIKeyTULRFJFPXBEALL-UHFFFAOYSA-N
XLogP3.23
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4,5-dimethylthiophen-2-yl)-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 65237310
methyl 2-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoacetate
CID 112616472
2,3-dihydro-1-benzofuran-5-yl-(5-methylfuran-3-yl)methanone
CID 114819434
4-(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobut-2-enoic acid
CID 77054967
(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methyloxolan-2-yl)methanone
CID 81330010
(4-bromophenyl)-(5-methylfuran-3-yl)methanone
CID 114819423
(4-amino-3-methylphenyl)-(5-methylfuran-3-yl)methanone
CID 114823601
(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methylfuran-3-yl)methanamine
CID 114820265
(4-methoxyphenyl)-(5-methylfuran-3-yl)methanone
CID 114819430
furan-3-yl-(5-methylfuran-3-yl)methanone
CID 114971729
bis[2-(aminomethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]methanone;hydrobromide
CID 67035730
1,3-benzodioxol-5-yl-(4-tert-butylphenyl)methanone
CID 43337774

Frequently Asked Questions

What is the IUPAC name of (3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methylfuran-3-yl)methanone?
The IUPAC name of (3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methylfuran-3-yl)methanone (CID 114819642) is (3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methylfuran-3-yl)methanone.
What is the SMILES notation for (3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methylfuran-3-yl)methanone?
The canonical SMILES for (3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methylfuran-3-yl)methanone is Cc1cc(C(=O)c2ccc3c(c2)OCC(C)CO3)co1.
What is the InChIKey of (3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methylfuran-3-yl)methanone?
The InChIKey is TULRFJFPXBEALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O4/c1-10-7-19-14-4-3-12(6-15(14)20-8-10)16(17)13-5-11(2)18-9-13/h3-6,9-10H,7-8H2,1-2H3.
What are the key properties of (3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methylfuran-3-yl)methanone?
(3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methylfuran-3-yl)methanone has a molecular weight of 272.30 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-(5-methylfuran-3-yl)methanone is sourced from PubChem (CID 114819642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).