1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-(3,4-dihydro-1H-isochromen-4-yl)urea

C19H20N2O4 — CID 167936355

IUPAC1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-(3,4-dihydro-1H-isochromen-4-yl)urea
SMILESO=C(NCc1cccc2c1OCCO2)NC1COCc2ccccc21
InChIInChI=1S/C19H20N2O4/c22-19(21-16-12-23-11-14-4-1-2-6-15(14)16)20-10-13-5-3-7-17-18(13)25-9-8-24-17/h1-7,16H,8-12H2,(H2,20,21,22)
InChIKeyFDJLVMXMVHHIAH-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.53
Rot. Bonds3

About 1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-(3,4-dihydro-1H-isochromen-4-yl)urea

1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-(3,4-dihydro-1H-isochromen-4-yl)urea (PubChem CID 167936355) has the molecular formula C19H20N2O4 and a molecular weight of 340.38 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-(3,4-dihydro-1H-isochromen-4-yl)urea.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-(3,4-dihydro-1H-isochromen-4-yl)urea
PubChem CID167936355
Molecular FormulaC19H20N2O4
Molecular Weight340.38 g/mol
Exact Mass340.14
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-(3,4-dihydro-1H-isochromen-4-yl)urea
SMILESO=C(NCc1cccc2c1OCCO2)NC1COCc2ccccc21
InChIInChI=1S/C19H20N2O4/c22-19(21-16-12-23-11-14-4-1-2-6-15(14)16)20-10-13-5-3-7-17-18(13)25-9-8-24-17/h1-7,16H,8-12H2,(H2,20,21,22)
InChIKeyFDJLVMXMVHHIAH-UHFFFAOYSA-N
XLogP2.53
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-(3,4-dihydro-1H-isochromen-4-yl)urea?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-(3,4-dihydro-1H-isochromen-4-yl)urea (CID 167936355) is 1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-(3,4-dihydro-1H-isochromen-4-yl)urea.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-(3,4-dihydro-1H-isochromen-4-yl)urea?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-(3,4-dihydro-1H-isochromen-4-yl)urea is O=C(NCc1cccc2c1OCCO2)NC1COCc2ccccc21.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-(3,4-dihydro-1H-isochromen-4-yl)urea?
The InChIKey is FDJLVMXMVHHIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4/c22-19(21-16-12-23-11-14-4-1-2-6-15(14)16)20-10-13-5-3-7-17-18(13)25-9-8-24-17/h1-7,16H,8-12H2,(H2,20,21,22).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-(3,4-dihydro-1H-isochromen-4-yl)urea?
1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-(3,4-dihydro-1H-isochromen-4-yl)urea has a molecular weight of 340.38 g/mol, XLogP of 2.53, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-3-(3,4-dihydro-1H-isochromen-4-yl)urea is sourced from PubChem (CID 167936355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).